 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: -50.0% 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  0.437  0.313  0.313-  17 1.90  72 1.98  68 2.04  20 2.78  21 3.17
  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  0.313  0.437  0.313-   9 1.90  68 2.26  80 2.39  79 2.54  20 3.00  21 3.04
  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 2.78  17 3.00

  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 3.04   9 3.17

  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 2.04  17 2.26
  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 1.98  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  17 2.54
  80  0.368  0.633  0.402-  21 2.27  18 2.32  17 2.39  28 2.42
  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


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
     0.437499796  0.312500204  0.312500204
     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
     0.312500204  0.437499796  0.312500204
     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 =  -50.0% 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
   0.43749980  0.31250020  0.31250020
   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
   0.31250020  0.43749980  0.31250020
   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
   4.69496781  3.35355219  3.35355219
   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
   3.35355219  4.69496781  3.35355219
   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   :      64601.56 KBytes
  max/ min on nodes  :       4826.94       3648.50


 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   :       6912.98 KBytes
  max/ min on nodes  :        519.64        334.87

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

 total amount of memory used by VASP MPI-rank0    50111. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6400. kBytes
   fftplans  :       2850. kBytes
   grid      :       7961. kBytes
   one-center:        294. kBytes
   HF        :        409. kBytes
   wavefun   :       2197. kBytes

     INWAV:  cpu time      0.0000: real time      0.0000
 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      0.0068: real time      0.0068


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




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


    POTLOK:  cpu time      0.1320: real time      0.1323
    SETDIJ:  cpu time      1.3455: real time      1.3460
     EDDAV:  cpu time      2.9292: real time      2.9322
       DOS:  cpu time      0.0053: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      4.4120: real time      4.4162

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.3042539E+05  (-0.3315314E+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  =    -54133.18983831
  -Hartree energ DENC   =    -10606.96533721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1959.61660286
  PAW double counting   =     49059.49906516   -93112.93294000
  entropy T*S    EENTRO =        -0.00000690
  eigenvalues    EBANDS =     11114.46910807
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -30425.39038834 eV

  energy without entropy =   -30425.39038144  energy(sigma->0) =   -30425.39038489
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


     EDDAV:  cpu time      3.0073: real time      3.0202
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0087: real time      3.0217

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.9980733E+04  (-0.9236261E+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  =    -54133.18983831
  -Hartree energ DENC   =    -10606.96533721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1959.61660286
  PAW double counting   =     49059.49906516   -93112.93294000
  entropy T*S    EENTRO =        -0.00402696
  eigenvalues    EBANDS =      1133.74017405
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -40406.12334242 eV

  energy without entropy =   -40406.11931546  energy(sigma->0) =   -40406.12132894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


     EDDAV:  cpu time      3.2108: real time      3.2292
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.2124: real time      3.2308

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) :-0.4031187E+04  (-0.3616042E+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  =    -54133.18983831
  -Hartree energ DENC   =    -10606.96533721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1959.61660286
  PAW double counting   =     49059.49906516   -93112.93294000
  entropy T*S    EENTRO =        -0.22311091
  eigenvalues    EBANDS =     -2897.22773953
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -44437.31033996 eV

  energy without entropy =   -44437.08722904  energy(sigma->0) =   -44437.19878450
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


     EDDAV:  cpu time      3.5931: real time      3.5954
       DOS:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      3.5974: real time      3.5997

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.1674133E+04  (-0.1597310E+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  =    -54133.18983831
  -Hartree energ DENC   =    -10606.96533721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1959.61660286
  PAW double counting   =     49059.49906516   -93112.93294000
  entropy T*S    EENTRO =        -0.36686015
  eigenvalues    EBANDS =     -4571.21656574
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -46111.44291541 eV

  energy without entropy =   -46111.07605525  energy(sigma->0) =   -46111.25948533
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2759: real time      0.2911
    SETDIJ:  cpu time      3.6622: real time      3.6637
     EDDAV:  cpu time     29.6685: real time     29.6876
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0880: real time      0.0881
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time     33.6988: real time     33.7347

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.4557341E+05  (-0.6104346E+03)
 number of electron     761.9999998 magnetization      -0.0000002
 augmentation part       14.2838376 magnetization       0.2373200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -10606.96533721
  -exchange      EXHF   =      1775.09790712
  -V(xc)+E(xc)   XCENC  =      1481.71133750
  PAW double counting   =     49483.43986790   -48958.02010324
  entropy T*S    EENTRO =        -0.00052664
  eigenvalues    EBANDS =     -4874.22245240
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -538.03618728 eV

  energy without entropy =     -538.03566064  energy(sigma->0) =     -538.03592396
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2792: real time      0.2955
    SETDIJ:  cpu time      3.8203: real time      3.8223
     EDDAV:  cpu time     27.5738: real time     27.5926
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0822: real time      0.0827
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.7582: real time     31.7957

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.8132372E+03  (-0.1414302E+04)
 number of electron     761.9999998 magnetization      -0.0000001
 augmentation part       23.1154069 magnetization       0.6707379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11250.19312221
  -exchange      EXHF   =      2023.64694257
  -V(xc)+E(xc)   XCENC  =      1503.56988554
  PAW double counting   =     57515.87461907   -57071.27452820
  entropy T*S    EENTRO =        -0.10518220
  eigenvalues    EBANDS =     -5233.71516537
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1351.27343110 eV

  energy without entropy =    -1351.16824890  energy(sigma->0) =    -1351.22084000
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2782: real time      0.2964
    SETDIJ:  cpu time      3.8053: real time      3.8071
     EDDAV:  cpu time     28.0939: real time     28.1137
       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     32.2594: real time     32.2992

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.3253309E+03  (-0.3141798E+03)
 number of electron     761.9999998 magnetization      -0.0000001
 augmentation part       -4.1188272 magnetization       0.1873783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11333.71454971
  -exchange      EXHF   =      1989.68322463
  -V(xc)+E(xc)   XCENC  =      1511.58950261
  PAW double counting   =     60411.11837949   -59970.36173896
  entropy T*S    EENTRO =        -0.00036033
  eigenvalues    EBANDS =     -4795.18007322
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.94249580 eV

  energy without entropy =    -1025.94213547  energy(sigma->0) =    -1025.94231563
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2799: real time      0.2965
    SETDIJ:  cpu time      3.8149: real time      3.8168
     EDDAV:  cpu time     27.9635: real time     27.9835
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.1396: real time     32.1781

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.9118444E+02  (-0.9484885E+02)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part       -3.8366244 magnetization      -0.0483483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11530.28863719
  -exchange      EXHF   =      2118.97787287
  -V(xc)+E(xc)   XCENC  =      1538.25584098
  PAW double counting   =     62825.85683562   -62323.28190245
  entropy T*S    EENTRO =        -0.03368417
  eigenvalues    EBANDS =     -4725.16750220
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -934.75805684 eV

  energy without entropy =     -934.72437267  energy(sigma->0) =     -934.74121476
  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      3.8017: real time      3.8035
     EDDAV:  cpu time     27.2489: real time     27.2681
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1089: real time      0.1093
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     31.4567: real time     31.4784

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.6523123E+01  (-0.5295185E+02)
 number of electron     761.9999998 magnetization      -0.0000001
 augmentation part       -1.1078057 magnetization      -0.0327079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11579.88042724
  -exchange      EXHF   =      2076.97117153
  -V(xc)+E(xc)   XCENC  =      1544.51114758
  PAW double counting   =     64365.89430029   -63845.11668147
  entropy T*S    EENTRO =        -0.03990094
  eigenvalues    EBANDS =     -4651.49766346
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -928.23493402 eV

  energy without entropy =     -928.19503307  energy(sigma->0) =     -928.21498354
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3189: real time      0.3353
    SETDIJ:  cpu time      3.8393: real time      3.8413
     EDDAV:  cpu time     27.7190: real time     27.7383
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0797: real time      0.0804
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     31.9592: real time     31.9977

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.2815632E+02  (-0.1549256E+03)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part       -0.7793494 magnetization      -0.5384284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11516.83594109
  -exchange      EXHF   =      2035.64111176
  -V(xc)+E(xc)   XCENC  =      1538.03165930
  PAW double counting   =     64908.10827735   -64393.74499835
  entropy T*S    EENTRO =        -0.03314108
  eigenvalues    EBANDS =     -4688.48133756
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -956.39124999 eV

  energy without entropy =     -956.35810890  energy(sigma->0) =     -956.37467945
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2949: real time      0.2950
    SETDIJ:  cpu time      3.7066: real time      3.7085
     EDDAV:  cpu time     27.4442: real time     27.4625
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.0813: real time      0.0813
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5326: real time     31.5529

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1464242E+02  (-0.9327288E+02)
 number of electron     761.9999999 magnetization      -0.0000001
 augmentation part       -6.7855909 magnetization      -0.1891040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11492.70500547
  -exchange      EXHF   =      2032.13237612
  -V(xc)+E(xc)   XCENC  =      1533.10105114
  PAW double counting   =     65663.88683901   -65153.27129250
  entropy T*S    EENTRO =        -0.07226479
  eigenvalues    EBANDS =     -4685.74364935
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74882616 eV

  energy without entropy =     -941.67656137  energy(sigma->0) =     -941.71269376
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2949: real time      0.2950
    SETDIJ:  cpu time      3.6937: real time      3.6956
     EDDAV:  cpu time     28.4031: real time     28.4237
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0786: real time      0.0792
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.4726: real time     32.4957

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1045769E+02  (-0.3765405E+02)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part       -9.0431720 magnetization       0.0368343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11479.20346379
  -exchange      EXHF   =      2056.01887729
  -V(xc)+E(xc)   XCENC  =      1535.03633269
  PAW double counting   =     65762.86591841   -65229.35719882
  entropy T*S    EENTRO =        -0.01442443
  eigenvalues    EBANDS =     -4758.47567542
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.20651439 eV

  energy without entropy =     -952.19208996  energy(sigma->0) =     -952.19930218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2789: real time      0.2963
    SETDIJ:  cpu time      3.7201: real time      3.7221
     EDDAV:  cpu time     27.3440: real time     27.3640
       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     31.4241: real time     31.4635

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.1180910E+02  (-0.2130408E+02)
 number of electron     761.9999997 magnetization       0.0000000
 augmentation part       -5.2595271 magnetization      -0.0662693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11556.77037625
  -exchange      EXHF   =      2082.44717546
  -V(xc)+E(xc)   XCENC  =      1541.34633948
  PAW double counting   =     65775.60786538   -65224.69891653
  entropy T*S    EENTRO =        -0.00582807
  eigenvalues    EBANDS =     -4719.24679116
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -940.39741199 eV

  energy without entropy =     -940.39158392  energy(sigma->0) =     -940.39449795
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2812: real time      0.2958
    SETDIJ:  cpu time      3.8370: real time      3.8392
     EDDAV:  cpu time     27.3619: real time     27.3812
       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     31.5629: real time     31.5989

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.8913588E+02  (-0.3280542E+03)
 number of electron     761.9999998 magnetization      -0.0000002
 augmentation part        4.0042046 magnetization       0.5543435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11594.09027128
  -exchange      EXHF   =      2063.39569024
  -V(xc)+E(xc)   XCENC  =      1540.16794390
  PAW double counting   =     65782.55728259   -65250.87875489
  entropy T*S    EENTRO =        -0.04128184
  eigenvalues    EBANDS =     -4731.56702160
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1029.53329320 eV

  energy without entropy =    -1029.49201136  energy(sigma->0) =    -1029.51265228
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2784: real time      0.2959
    SETDIJ:  cpu time      3.8293: real time      3.8314
     EDDAV:  cpu time     27.0817: real time     27.1006
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0801: real time      0.0801
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2720: real time     31.3103

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.1919322E+02  (-0.3497211E+03)
 number of electron     761.9999999 magnetization       0.0000001
 augmentation part       -1.9737140 magnetization       0.6034038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11618.05647345
  -exchange      EXHF   =      2024.87485778
  -V(xc)+E(xc)   XCENC  =      1533.38775602
  PAW double counting   =     66275.33020442   -65776.78401357
  entropy T*S    EENTRO =        -0.07351930
  eigenvalues    EBANDS =     -4609.94200007
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.34006847 eV

  energy without entropy =    -1010.26654917  energy(sigma->0) =    -1010.30330882
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2950: real time      0.2951
    SETDIJ:  cpu time      3.7971: real time      3.7989
     EDDAV:  cpu time     27.7805: real time     27.8001
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0776: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9526: real time     31.9741

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.4170815E+02  (-0.8110709E+02)
 number of electron     761.9999998 magnetization      -0.0000001
 augmentation part       -8.3755635 magnetization       0.1060505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11539.06781987
  -exchange      EXHF   =      2032.36872312
  -V(xc)+E(xc)   XCENC  =      1530.33650064
  PAW double counting   =     65843.25968135   -65324.74246198
  entropy T*S    EENTRO =        -0.01140155
  eigenvalues    EBANDS =     -4671.69825916
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -968.63191778 eV

  energy without entropy =     -968.62051622  energy(sigma->0) =     -968.62621700
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2793: real time      0.2962
    SETDIJ:  cpu time      3.8472: real time      3.8493
     EDDAV:  cpu time     26.9374: real time     26.9572
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.1450: real time     31.1838

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1045224E+01  (-0.1711479E+03)
 number of electron     761.9999999 magnetization       0.0000001
 augmentation part       -4.3505518 magnetization       0.7363737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11599.65181366
  -exchange      EXHF   =      2077.68706031
  -V(xc)+E(xc)   XCENC  =      1536.69386683
  PAW double counting   =     66328.90977306   -65797.22063106
  entropy T*S    EENTRO =        -0.04491020
  eigenvalues    EBANDS =     -4674.88315886
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -967.58669389 eV

  energy without entropy =     -967.54178369  energy(sigma->0) =     -967.56423879
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2782: real time      0.2946
    SETDIJ:  cpu time      3.7987: real time      3.8008
     EDDAV:  cpu time     27.3892: real time     27.4094
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0796: real time      0.0797
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5482: real time     31.5869

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.1047629E+03  (-0.4505238E+03)
 number of electron     761.9999998 magnetization      -0.0000000
 augmentation part        5.3356298 magnetization       1.3146756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11655.00082882
  -exchange      EXHF   =      2068.39095603
  -V(xc)+E(xc)   XCENC  =      1540.28048542
  PAW double counting   =     66250.50692396   -65732.45171398
  entropy T*S    EENTRO =        -0.05962456
  eigenvalues    EBANDS =     -4704.93888163
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1072.34956389 eV

  energy without entropy =    -1072.28993933  energy(sigma->0) =    -1072.31975161
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2811: real time      0.2950
    SETDIJ:  cpu time      3.7932: real time      3.7952
     EDDAV:  cpu time     27.0350: real time     27.0545
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1039: real time      0.1039
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.2160: real time     31.2514

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.1251834E+02  (-0.6205426E+03)
 number of electron     761.9999997 magnetization      -0.0000001
 augmentation part        2.7842541 magnetization       1.2842067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11691.99062211
  -exchange      EXHF   =      2031.19290612
  -V(xc)+E(xc)   XCENC  =      1535.95044189
  PAW double counting   =     66875.43688397   -66402.95791802
  entropy T*S    EENTRO =        -0.07180544
  eigenvalues    EBANDS =     -4593.35091096
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1084.86790487 eV

  energy without entropy =    -1084.79609943  energy(sigma->0) =    -1084.83200215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2776: real time      0.2944
    SETDIJ:  cpu time      3.8339: real time      3.8359
     EDDAV:  cpu time     27.6314: real time     27.6500
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0824: real time      0.0824
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8277: real time     31.8651

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.6445849E+02  (-0.5655218E+03)
 number of electron     761.9999996 magnetization      -0.0000000
 augmentation part        0.5224887 magnetization       0.0437417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11652.54850716
  -exchange      EXHF   =      2035.29317027
  -V(xc)+E(xc)   XCENC  =      1532.49142092
  PAW double counting   =     66328.01536713   -65848.02575553
  entropy T*S    EENTRO =        -0.00172822
  eigenvalues    EBANDS =     -4705.47348179
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1149.32639469 eV

  energy without entropy =    -1149.32466647  energy(sigma->0) =    -1149.32553058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.8347: real time      3.8366
     EDDAV:  cpu time     26.5583: real time     26.5785
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0834: real time      0.0834
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7742: real time     30.7964

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.2316856E+02  (-0.6856102E+03)
 number of electron     761.9999997 magnetization      -0.0000001
 augmentation part        4.6296561 magnetization       1.4157460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11732.43267635
  -exchange      EXHF   =      2068.78321141
  -V(xc)+E(xc)   XCENC  =      1537.18370626
  PAW double counting   =     67271.59222631   -66807.31056048
  entropy T*S    EENTRO =        -0.04209103
  eigenvalues    EBANDS =     -4624.85477112
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1126.15783530 eV

  energy without entropy =    -1126.11574427  energy(sigma->0) =    -1126.13678978
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2804: real time      0.2973
    SETDIJ:  cpu time      3.8120: real time      3.8138
     EDDAV:  cpu time     27.4102: real time     27.4315
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.5843: real time     31.6242

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) : 0.5052260E+01  (-0.4981396E+03)
 number of electron     761.9999997 magnetization      -0.0000002
 augmentation part        0.8840661 magnetization       0.6640548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11697.61847768
  -exchange      EXHF   =      2041.97545735
  -V(xc)+E(xc)   XCENC  =      1535.75276169
  PAW double counting   =     66447.26463732   -65981.37810956
  entropy T*S    EENTRO =        -0.03171107
  eigenvalues    EBANDS =     -4627.99325314
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1121.10557539 eV

  energy without entropy =    -1121.07386431  energy(sigma->0) =    -1121.08971985
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2954: real time      0.2964
    SETDIJ:  cpu time      3.8100: real time      3.8115
     EDDAV:  cpu time     26.6883: real time     26.7069
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0814: real time      0.0814
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.8774: real time     30.8986

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.3074930E+02  (-0.8664932E+03)
 number of electron     761.9999996 magnetization       0.0000003
 augmentation part        1.7911115 magnetization       1.7495541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11722.55317925
  -exchange      EXHF   =      2052.94481525
  -V(xc)+E(xc)   XCENC  =      1536.08593371
  PAW double counting   =     68047.90664586   -67608.43462945
  entropy T*S    EENTRO =        -0.04081490
  eigenvalues    EBANDS =     -4618.68677026
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.85487935 eV

  energy without entropy =    -1151.81406444  energy(sigma->0) =    -1151.83447189
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2810: real time      0.2954
    SETDIJ:  cpu time      3.8355: real time      3.8374
     EDDAV:  cpu time     27.3817: real time     27.4019
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0799: real time      0.0800
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5807: real time     31.6172

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.1544288E+03  (-0.1714967E+03)
 number of electron     761.9999994 magnetization      -0.0000004
 augmentation part       -3.9454093 magnetization       0.0977927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11616.77401150
  -exchange      EXHF   =      2039.09657022
  -V(xc)+E(xc)   XCENC  =      1533.81377661
  PAW double counting   =     66569.86642285   -66085.11454548
  entropy T*S    EENTRO =        -0.03068689
  eigenvalues    EBANDS =     -4599.20673020
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -997.42608471 eV

  energy without entropy =     -997.39539782  energy(sigma->0) =     -997.41074127
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2791: real time      0.2948
    SETDIJ:  cpu time      3.8393: real time      3.8413
     EDDAV:  cpu time     27.0322: real time     27.0513
       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     31.2316: real time     31.2684

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.1293297E+03  (-0.7465791E+03)
 number of electron     761.9999981 magnetization       0.0000097
 augmentation part        6.3467891 magnetization       2.5501738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11671.85618312
  -exchange      EXHF   =      2056.35253330
  -V(xc)+E(xc)   XCENC  =      1535.18587316
  PAW double counting   =     67846.39711345   -67385.85678809
  entropy T*S    EENTRO =        -0.04252262
  eigenvalues    EBANDS =     -4667.85889560
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1126.75574983 eV

  energy without entropy =    -1126.71322721  energy(sigma->0) =    -1126.73448852
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2795: real time      0.2965
    SETDIJ:  cpu time      3.8136: real time      3.8157
     EDDAV:  cpu time     27.1418: real time     27.1607
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3153: real time     31.3534

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.5029821E+02  (-0.4249328E+03)
 number of electron     761.9999988 magnetization      -0.0000041
 augmentation part       -0.3733322 magnetization       1.1594570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11614.47078521
  -exchange      EXHF   =      2024.68570738
  -V(xc)+E(xc)   XCENC  =      1532.67587172
  PAW double counting   =     66629.64126146   -66169.55228369
  entropy T*S    EENTRO =        -0.01548285
  eigenvalues    EBANDS =     -4640.34494637
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1076.45753787 eV

  energy without entropy =    -1076.44205502  energy(sigma->0) =    -1076.44979644
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2953: real time      0.2960
    SETDIJ:  cpu time      3.8054: real time      3.8067
     EDDAV:  cpu time     26.6376: real time     26.6555
       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     30.8195: real time     30.8395

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.8043609E+01  (-0.6549514E+03)
 number of electron     761.9999994 magnetization      -0.0000077
 augmentation part       -1.6974384 magnetization       1.6727560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11630.50481491
  -exchange      EXHF   =      2046.83607853
  -V(xc)+E(xc)   XCENC  =      1532.56123889
  PAW double counting   =     67927.01010091   -67479.75546283
  entropy T*S    EENTRO =        -0.05268158
  eigenvalues    EBANDS =     -4641.51872573
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1084.50114702 eV

  energy without entropy =    -1084.44846544  energy(sigma->0) =    -1084.47480623
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2948: real time      0.2957
    SETDIJ:  cpu time      3.8106: real time      3.8122
     EDDAV:  cpu time     27.8462: real time     27.8658
       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     32.0325: real time     32.0546

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.9730296E+02  (-0.1288159E+03)
 number of electron     762.0000000 magnetization      -0.0000008
 augmentation part       -4.2140384 magnetization       0.2934698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11553.45548054
  -exchange      EXHF   =      2041.43131256
  -V(xc)+E(xc)   XCENC  =      1532.36688336
  PAW double counting   =     66666.06590337   -66165.80180926
  entropy T*S    EENTRO =        -0.01981555
  eigenvalues    EBANDS =     -4668.70829599
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -987.19818237 eV

  energy without entropy =     -987.17836682  energy(sigma->0) =     -987.18827460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2816: real time      0.2956
    SETDIJ:  cpu time      3.7986: real time      3.8001
     EDDAV:  cpu time     26.6603: real time     26.6794
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8225: real time     30.8569

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.1533745E+03  (-0.7455153E+03)
 number of electron     761.9999891 magnetization       0.0001053
 augmentation part        6.7668085 magnetization       1.1321302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11696.51175054
  -exchange      EXHF   =      2071.04454845
  -V(xc)+E(xc)   XCENC  =      1537.37429415
  PAW double counting   =     67976.61161544   -67511.85529253
  entropy T*S    EENTRO =        -0.06928817
  eigenvalues    EBANDS =     -4678.08994010
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.57269362 eV

  energy without entropy =    -1140.50340544  energy(sigma->0) =    -1140.53804953
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2799: real time      0.2952
    SETDIJ:  cpu time      3.8163: real time      3.8183
     EDDAV:  cpu time     27.4660: real time     27.4866
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.6439: real time     31.6819

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1315167E+02  (-0.6067588E+03)
 number of electron     761.9999936 magnetization      -0.0000555
 augmentation part        2.4710300 magnetization       1.2776996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11677.21943131
  -exchange      EXHF   =      2031.14820606
  -V(xc)+E(xc)   XCENC  =      1533.66819614
  PAW double counting   =     66719.57770052   -66265.51933159
  entropy T*S    EENTRO =        -0.02623468
  eigenvalues    EBANDS =     -4656.27658899
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1153.72436416 eV

  energy without entropy =    -1153.69812948  energy(sigma->0) =    -1153.71124682
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2768: real time      0.2934
    SETDIJ:  cpu time      3.8018: real time      3.8037
     EDDAV:  cpu time     26.7469: real time     26.7668
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.0806: real time      0.0806
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9117: real time     30.9501

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.9873033E+01  (-0.8653961E+03)
 number of electron     762.0000560 magnetization      -0.0002336
 augmentation part       -0.6894021 magnetization       1.3815218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11692.33743732
  -exchange      EXHF   =      2041.08406782
  -V(xc)+E(xc)   XCENC  =      1532.52377564
  PAW double counting   =     68282.80964898   -67855.69705929
  entropy T*S    EENTRO =        -0.07328861
  eigenvalues    EBANDS =     -4613.08415809
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.85133118 eV

  energy without entropy =    -1143.77804257  energy(sigma->0) =    -1143.81468688
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2824: real time      0.2953
    SETDIJ:  cpu time      3.8327: real time      3.8349
     EDDAV:  cpu time     27.6336: real time     27.6529
       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     31.8296: real time     31.8640

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.1192370E+03  (-0.2106404E+03)
 number of electron     762.0000410 magnetization       0.0001031
 augmentation part       -3.1793146 magnetization       0.3866859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11586.76206651
  -exchange      EXHF   =      2043.03112769
  -V(xc)+E(xc)   XCENC  =      1532.16652039
  PAW double counting   =     66684.05970298   -66196.69634431
  entropy T*S    EENTRO =        -0.00502529
  eigenvalues    EBANDS =     -4661.33132346
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1024.61428883 eV

  energy without entropy =    -1024.60926354  energy(sigma->0) =    -1024.61177619
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2947: real time      0.2949
    SETDIJ:  cpu time      3.8121: real time      3.8141
     EDDAV:  cpu time     26.6672: real time     26.6853
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0985: real time      0.0991
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     30.8753: real time     30.8962

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.9965014E+02  (-0.7741348E+03)
 number of electron     762.0000976 magnetization      -0.0001126
 augmentation part        7.4974113 magnetization       1.2983265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11692.58996910
  -exchange      EXHF   =      2062.27260755
  -V(xc)+E(xc)   XCENC  =      1535.68675435
  PAW double counting   =     67993.14372450   -67535.02176854
  entropy T*S    EENTRO =        -0.02908164
  eigenvalues    EBANDS =     -4648.64981267
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1124.26442587 eV

  energy without entropy =    -1124.23534423  energy(sigma->0) =    -1124.24988505
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2815: real time      0.2950
    SETDIJ:  cpu time      3.8100: real time      3.8120
     EDDAV:  cpu time     27.0233: real time     27.0424
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0008: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.1957: real time     31.2303

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.4171849E+02  (-0.4578930E+03)
 number of electron     762.0000908 magnetization      -0.0000698
 augmentation part       -0.2623091 magnetization       0.6723485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11639.65879997
  -exchange      EXHF   =      2020.87668471
  -V(xc)+E(xc)   XCENC  =      1531.77080180
  PAW double counting   =     66656.13525621   -66198.14267627
  entropy T*S    EENTRO =        -0.00119950
  eigenvalues    EBANDS =     -4614.44912411
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1082.54593743 eV

  energy without entropy =    -1082.54473793  energy(sigma->0) =    -1082.54533768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.8729: real time      3.8750
     EDDAV:  cpu time     26.6504: real time     26.6692
       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     30.9007: real time     30.9217

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.4795208E+02  (-0.8147569E+03)
 number of electron     762.0002077 magnetization      -0.0008323
 augmentation part        2.0393743 magnetization       1.0992136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11673.72751270
  -exchange      EXHF   =      2047.87739804
  -V(xc)+E(xc)   XCENC  =      1533.07506913
  PAW double counting   =     68216.73333356   -67782.67547158
  entropy T*S    EENTRO =        -0.04556077
  eigenvalues    EBANDS =     -4632.65838952
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1130.49801415 eV

  energy without entropy =    -1130.45245338  energy(sigma->0) =    -1130.47523377
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2797: real time      0.2936
    SETDIJ:  cpu time      3.8711: real time      3.8732
     EDDAV:  cpu time     27.6019: real time     27.6193
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0778: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8329: real time     31.8668

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.2531820E+02  (-0.4675136E+03)
 number of electron     762.0000962 magnetization       0.0005158
 augmentation part        1.6069448 magnetization       1.7649206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11646.06071663
  -exchange      EXHF   =      2043.95321882
  -V(xc)+E(xc)   XCENC  =      1533.70529281
  PAW double counting   =     66844.97112260   -66371.74473795
  entropy T*S    EENTRO =        -0.02455910
  eigenvalues    EBANDS =     -4670.90255738
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1105.17981713 eV

  energy without entropy =    -1105.15525803  energy(sigma->0) =    -1105.16753758
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2784: real time      0.2947
    SETDIJ:  cpu time      3.8365: real time      3.8381
     EDDAV:  cpu time     26.5867: real time     26.6042
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0814: real time      0.0814
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7854: real time     30.8209

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.1123421E+02  (-0.8380157E+03)
 number of electron     762.0004990 magnetization      -0.0010575
 augmentation part        8.0763333 magnetization       1.1360669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11737.19036760
  -exchange      EXHF   =      2057.99159120
  -V(xc)+E(xc)   XCENC  =      1537.67582474
  PAW double counting   =     68127.60954485   -67682.70880425
  entropy T*S    EENTRO =        -0.08041223
  eigenvalues    EBANDS =     -4580.63452350
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1116.41402710 eV

  energy without entropy =    -1116.33361487  energy(sigma->0) =    -1116.37382098
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2791: real time      0.2958
    SETDIJ:  cpu time      3.8079: real time      3.8092
     EDDAV:  cpu time     27.3775: real time     27.3967
       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     31.5445: real time     31.5816

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.7999973E+02  (-0.3668918E+03)
 number of electron     762.0005361 magnetization      -0.0002036
 augmentation part       -2.1856765 magnetization       0.1637332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11651.48470532
  -exchange      EXHF   =      2014.12251558
  -V(xc)+E(xc)   XCENC  =      1532.11921640
  PAW double counting   =     66715.73327722   -66255.76455951
  entropy T*S    EENTRO =        -0.00213712
  eigenvalues    EBANDS =     -4552.06102164
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1036.41429470 eV

  energy without entropy =    -1036.41215758  energy(sigma->0) =    -1036.41322614
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2787: real time      0.2971
    SETDIJ:  cpu time      3.8345: real time      3.8363
     EDDAV:  cpu time     26.9352: real time     26.9546
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0783: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1291: real time     31.1688

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.9750322E+02  (-0.8470754E+03)
 number of electron     761.9992833 magnetization       0.0019471
 augmentation part        5.4784666 magnetization       0.0301683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11668.43297441
  -exchange      EXHF   =      2051.58286727
  -V(xc)+E(xc)   XCENC  =      1534.10354715
  PAW double counting   =     68406.05345200   -67969.86504952
  entropy T*S    EENTRO =        -0.04279013
  eigenvalues    EBANDS =     -4648.23968195
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1133.91750990 eV

  energy without entropy =    -1133.87471978  energy(sigma->0) =    -1133.89611484
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.8414: real time      3.8433
     EDDAV:  cpu time     27.1640: real time     27.1836
       DOS:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time     31.3051: real time     31.3268

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.6567948E+02  (-0.4478834E+03)
 number of electron     761.9992833 magnetization       0.0019471
 augmentation part        5.4784666 magnetization       0.0301683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54133.18983831
  -Hartree energ DENC   =    -11644.76996588
  -exchange      EXHF   =      2032.19194235
  -V(xc)+E(xc)   XCENC  =      1532.95628209
  PAW double counting   =     67030.20710186   -66571.29390416
  entropy T*S    EENTRO =        -0.00011224
  eigenvalues    EBANDS =     -4608.45248910
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1068.23802540 eV

  energy without entropy =    -1068.23791316  energy(sigma->0) =    -1068.23796928
  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 -71.4896       2 -72.0218       3 -72.1806       4 -72.6413       5 -73.2203
       6 -73.5541       7 -72.9805       8 -72.6749       9 -83.3576      10 -73.6097
      11 -64.3565      12 -73.3217      13 -71.8690      14 -73.4788      15 -72.5207
      16 -71.6855      17 -57.7552      18 -65.4887      19 -72.9167      20 -72.7792
      21 -75.1573      22 -72.4390      23 -31.6385      24 -71.4937      25 -71.9310
      26 -73.6737      27 -73.3858      28 -71.4161      29 -73.5517      30 -74.7605
      31 -72.8374      32 -53.1923      33 -61.6327      34 -61.9219      35 -61.5955
      36 -63.7754      37 -60.5614      38 -62.6724      39 -63.6046      40 -61.0878
      41 -61.0861      42 -62.0563      43 -62.2632      44 -62.4516      45 -62.3722
      46 -61.8882      47 -62.7254      48 -62.1222      49 -62.7422      50 -63.4702
      51 -62.9391      52 -60.2758      53 -61.0432      54 -62.0298      55 -62.6352
      56 -63.4378      57 -60.7157      58 -59.8452      59 -60.0705      60 -61.5589
      61 -62.9996      62 -60.4022      63 -60.9360      64 -61.3802      65 -61.9031
      66 -61.0086      67 -62.7059      68 -65.6072      69 -64.7356      70 -61.3101
      71 -63.3024      72 -64.6277      73 -61.5440      74 -62.7275      75 -61.9330
      76 -62.2760      77 -62.2963      78 -61.4653      79 -64.5655      80 -64.7130
      81 -63.6440      82 -60.7195      83 -63.6603      84 -62.8613      85 -60.3355
      86 -61.2136      87 -62.2440      88 -63.2382      89 -61.8904      90 -61.3991
      91 -60.8630      92 -62.3979      93 -62.1331      94 -61.3151      95 -60.3757



 E-fermi :   8.5517     XC(G=0):  -9.3176     alpha+bet :-16.8580

 Fermi energy:         7.7456084316

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -41.7499      1.00000
      2     -32.2935      1.00000
      3     -31.4448      1.00000
      4     -31.0314      1.00000
      5     -30.8055      1.00000
      6     -30.7163      1.00000
      7     -30.6573      1.00000
      8     -30.6257      1.00000
      9     -30.5598      1.00000
     10     -30.4791      1.00000
     11     -30.4466      1.00000
     12     -30.3523      1.00000
     13     -30.2878      1.00000
     14     -30.0705      1.00000
     15     -29.9868      1.00000
     16     -29.9564      1.00000
     17     -29.8979      1.00000
     18     -29.8111      1.00000
     19     -29.7931      1.00000
     20     -29.6737      1.00000
     21     -29.5248      1.00000
     22     -29.4879      1.00000
     23     -29.4425      1.00000
     24     -29.3662      1.00000
     25     -29.3177      1.00000
     26     -29.0791      1.00000
     27     -28.8091      1.00000
     28     -27.7155      1.00000
     29     -26.1669      1.00000
     30     -25.1606      1.00000
     31     -22.0279      1.00000
     32     -21.9588      1.00000
     33     -19.7993      1.00000
     34     -18.7081      1.00000
     35     -17.8595      1.00000
     36     -17.7076      1.00000
     37     -17.6155      1.00000
     38     -17.5133      1.00000
     39     -17.4444      1.00000
     40     -17.3460      1.00000
     41     -17.2398      1.00000
     42     -17.1051      1.00000
     43     -16.9738      1.00000
     44     -16.8793      1.00000
     45     -16.8060      1.00000
     46     -16.7211      1.00000
     47     -16.6492      1.00000
     48     -16.6117      1.00000
     49     -16.5413      1.00000
     50     -16.4143      1.00000
     51     -16.3692      1.00000
     52     -16.2596      1.00000
     53     -16.2168      1.00000
     54     -16.0943      1.00000
     55     -16.0475      1.00000
     56     -15.9775      1.00000
     57     -15.9244      1.00000
     58     -15.9037      1.00000
     59     -15.7733      1.00000
     60     -15.6773      1.00000
     61     -15.5623      1.00000
     62     -15.5493      1.00000
     63     -15.4541      1.00000
     64     -15.4145      1.00000
     65     -15.3588      1.00000
     66     -15.2990      1.00000
     67     -15.2793      1.00000
     68     -15.1306      1.00000
     69     -15.0642      1.00000
     70     -14.9391      1.00000
     71     -14.8908      1.00000
     72     -14.7807      1.00000
     73     -14.6947      1.00000
     74     -14.5967      1.00000
     75     -14.4980      1.00000
     76     -14.3993      1.00000
     77     -14.3342      1.00000
     78     -14.2441      1.00000
     79     -14.1544      1.00000
     80     -14.0971      1.00000
     81     -13.8711      1.00000
     82     -13.8355      1.00000
     83     -13.6793      1.00000
     84     -13.6166      1.00000
     85     -13.5844      1.00000
     86     -13.5103      1.00000
     87     -13.3558      1.00000
     88     -13.2981      1.00000
     89     -13.2156      1.00000
     90     -13.1360      1.00000
     91     -13.0493      1.00000
     92     -12.9556      1.00000
     93     -12.9311      1.00000
     94     -12.8841      1.00000
     95     -12.8007      1.00000
     96     -12.7732      1.00000
     97     -12.7172      1.00000
     98     -12.6366      1.00000
     99     -12.5817      1.00000
    100     -12.4688      1.00000
    101     -12.4287      1.00000
    102     -12.3546      1.00000
    103     -12.2813      1.00000
    104     -12.1752      1.00000
    105     -12.1511      1.00000
    106     -12.0194      1.00000
    107     -12.0111      1.00000
    108     -11.9712      1.00000
    109     -11.8814      1.00000
    110     -11.8140      1.00000
    111     -11.7932      1.00000
    112     -11.6961      1.00000
    113     -11.6784      1.00000
    114     -11.6448      1.00000
    115     -11.6222      1.00000
    116     -11.5862      1.00000
    117     -11.5442      1.00000
    118     -11.5285      1.00000
    119     -11.4798      1.00000
    120     -11.4603      1.00000
    121     -11.4468      1.00000
    122     -11.3687      1.00000
    123     -11.2223      1.00000
    124     -11.2042      1.00000
    125     -11.1204      1.00000
    126     -11.1068      1.00000
    127     -11.0246      1.00000
    128     -10.9967      1.00000
    129     -10.8537      1.00000
    130     -10.8442      1.00000
    131     -10.8009      1.00000
    132     -10.7435      1.00000
    133     -10.6328      1.00000
    134     -10.5792      1.00000
    135     -10.4530      1.00000
    136     -10.3806      1.00000
    137     -10.3604      1.00000
    138     -10.2955      1.00000
    139     -10.2338      1.00000
    140     -10.1467      1.00000
    141     -10.1049      1.00000
    142     -10.0504      1.00000
    143     -10.0302      1.00000
    144      -9.8692      1.00000
    145      -9.8102      1.00000
    146      -9.7655      1.00000
    147      -9.7332      1.00000
    148      -9.6937      1.00000
    149      -9.6204      1.00000
    150      -9.4717      1.00000
    151      -9.4191      1.00000
    152      -9.3560      1.00000
    153      -9.3234      1.00000
    154      -9.3048      1.00000
    155      -9.2157      1.00000
    156      -9.1610      1.00000
    157      -9.0840      1.00000
    158      -9.0330      1.00000
    159      -8.9641      1.00000
    160      -8.8800      1.00000
    161      -8.8634      1.00000
    162      -8.6900      1.00000
    163      -8.6532      1.00000
    164      -8.6012      1.00000
    165      -8.5039      1.00000
    166      -8.4734      1.00000
    167      -8.3938      1.00000
    168      -8.2586      1.00000
    169      -8.2185      1.00000
    170      -8.1756      1.00000
    171      -8.0535      1.00000
    172      -7.9701      1.00000
    173      -7.8515      1.00000
    174      -7.7646      1.00000
    175      -7.7015      1.00000
    176      -7.5231      1.00000
    177      -7.4845      1.00000
    178      -7.3201      1.00000
    179      -7.1919      1.00000
    180      -6.8641      1.00000
    181      -6.8017      1.00000
    182      -6.4637      1.00000
    183      -6.4371      1.00000
    184      -5.4937      1.00000
    185      -3.9354      1.00000
    186      -3.3041      1.00000
    187      -2.9891      1.00000
    188      -2.9335      1.00000
    189      -1.8795      1.00000
    190      -1.5140      1.00000
    191      -1.1420      1.00000
    192      -1.0022      1.00000
    193      -0.7812      1.00000
    194      -0.6846      1.00000
    195      -0.6117      1.00000
    196      -0.4576      1.00000
    197      -0.3956      1.00000
    198      -0.3163      1.00000
    199      -0.2516      1.00000
    200      -0.2186      1.00000
    201      -0.1925      1.00000
    202      -0.1090      1.00000
    203      -0.0340      1.00000
    204       0.0373      1.00000
    205       0.0999      1.00000
    206       0.1201      1.00000
    207       0.1773      1.00000
    208       0.2368      1.00000
    209       0.2806      1.00000
    210       0.3145      1.00000
    211       0.3475      1.00000
    212       0.3787      1.00000
    213       0.4337      1.00000
    214       0.4548      1.00000
    215       0.5117      1.00000
    216       0.5394      1.00000
    217       0.5640      1.00000
    218       0.6289      1.00000
    219       0.6306      1.00000
    220       0.6700      1.00000
    221       0.6855      1.00000
    222       0.7332      1.00000
    223       0.7802      1.00000
    224       0.8268      1.00000
    225       0.8454      1.00000
    226       0.8630      1.00000
    227       0.9169      1.00000
    228       0.9426      1.00000
    229       0.9761      1.00000
    230       1.0081      1.00000
    231       1.0593      1.00000
    232       1.0795      1.00000
    233       1.0997      1.00000
    234       1.1424      1.00000
    235       1.1795      1.00000
    236       1.2132      1.00000
    237       1.2214      1.00000
    238       1.2629      1.00000
    239       1.2817      1.00000
    240       1.3093      1.00000
    241       1.3354      1.00000
    242       1.3866      1.00000
    243       1.3994      1.00000
    244       1.4125      1.00000
    245       1.4499      1.00000
    246       1.4946      1.00000
    247       1.5093      1.00000
    248       1.5451      1.00000
    249       1.5600      1.00000
    250       1.5919      1.00000
    251       1.6440      1.00000
    252       1.6653      1.00000
    253       1.6682      1.00000
    254       1.7307      1.00000
    255       1.7740      1.00000
    256       1.7877      1.00000
    257       1.7973      1.00000
    258       1.8496      1.00000
    259       1.8893      1.00000
    260       1.9029      1.00000
    261       1.9371      1.00000
    262       1.9731      1.00000
    263       2.0068      1.00000
    264       2.0426      1.00000
    265       2.0723      1.00000
    266       2.0939      1.00000
    267       2.1149      1.00000
    268       2.1350      1.00000
    269       2.1732      1.00000
    270       2.2014      1.00000
    271       2.2450      1.00000
    272       2.2537      1.00000
    273       2.2879      1.00000
    274       2.2972      1.00000
    275       2.3617      1.00000
    276       2.3796      1.00000
    277       2.4228      1.00000
    278       2.4334      1.00000
    279       2.5021      1.00000
    280       2.5185      1.00000
    281       2.5348      1.00000
    282       2.5558      1.00000
    283       2.5772      1.00000
    284       2.6102      1.00000
    285       2.6490      1.00000
    286       2.6897      1.00000
    287       2.7003      1.00000
    288       2.7345      1.00000
    289       2.7902      1.00000
    290       2.8162      1.00000
    291       2.8290      1.00000
    292       2.8967      1.00000
    293       2.9019      1.00000
    294       2.9082      1.00000
    295       2.9515      1.00000
    296       3.0061      1.00000
    297       3.0268      1.00000
    298       3.0401      1.00000
    299       3.0876      1.00000
    300       3.1004      1.00000
    301       3.1817      1.00000
    302       3.1847      1.00000
    303       3.2357      1.00000
    304       3.2520      1.00000
    305       3.2851      1.00000
    306       3.3019      1.00000
    307       3.3556      1.00000
    308       3.3709      1.00000
    309       3.4127      1.00000
    310       3.4376      1.00000
    311       3.4678      1.00000
    312       3.4988      1.00000
    313       3.5199      1.00000
    314       3.5458      1.00000
    315       3.5911      1.00000
    316       3.6295      1.00000
    317       3.6736      1.00000
    318       3.7140      1.00000
    319       3.7447      1.00000
    320       3.7663      1.00000
    321       3.7827      1.00000
    322       3.8424      1.00000
    323       3.8580      1.00000
    324       3.9080      1.00000
    325       3.9297      1.00000
    326       3.9745      1.00000
    327       4.0230      1.00000
    328       4.0449      1.00000
    329       4.1067      1.00000
    330       4.1271      1.00000
    331       4.1642      1.00000
    332       4.1720      1.00000
    333       4.2021      1.00000
    334       4.2248      1.00000
    335       4.2546      1.00000
    336       4.3026      1.00000
    337       4.3344      1.00000
    338       4.3392      1.00000
    339       4.4078      1.00000
    340       4.4503      1.00000
    341       4.4807      1.00000
    342       4.5163      1.00000
    343       4.5722      1.00000
    344       4.5827      1.00000
    345       4.6270      1.00000
    346       4.6665      1.00000
    347       4.7092      1.00000
    348       4.7276      1.00000
    349       4.7711      1.00000
    350       4.8022      1.00000
    351       4.8807      1.00000
    352       4.8990      1.00000
    353       4.9624      1.00000
    354       5.0429      1.00000
    355       5.0535      1.00000
    356       5.1035      1.00000
    357       5.1115      1.00000
    358       5.1337      1.00000
    359       5.2370      1.00000
    360       5.2525      1.00000
    361       5.3150      1.00000
    362       5.3457      1.00000
    363       5.4028      1.00000
    364       5.4770      1.00000
    365       5.5074      1.00000
    366       5.5463      1.00000
    367       5.6831      1.00000
    368       5.7471      1.00000
    369       5.8147      1.00000
    370       5.8754      1.00000
    371       6.0550      1.00000
    372       6.0872      1.00000
    373       6.1104      1.00000
    374       6.1815      1.00000
    375       6.4385      1.00000
    376       6.6331      1.00000
    377       6.8220      1.00000
    378       6.9283      1.00000
    379       7.1883      1.00000
    380       7.4701      1.00000
    381       7.5943      0.99999
    382       7.8969      0.00001
    383       7.9904      0.00000
    384       8.1043      0.00000
    385       8.2201      0.00000
    386       8.3700      0.00000
    387       8.5357      0.00000
    388       8.6797      0.00000
    389       8.7775      0.00000
    390       8.8616      0.00000
    391       8.8751      0.00000
    392       8.9144      0.00000
    393       8.9177      0.00000
    394       8.9893      0.00000
    395       9.0090      0.00000
    396       9.0121      0.00000
    397       9.0602      0.00000
    398       9.0692      0.00000
    399       9.1120      0.00000
    400       9.1285      0.00000
    401       9.1492      0.00000
    402       9.1615      0.00000
    403       9.2036      0.00000
    404       9.2156      0.00000
    405       9.2398      0.00000
    406       9.2664      0.00000
    407       9.2740      0.00000
    408       9.2933      0.00000
    409       9.3009      0.00000
    410       9.3470      0.00000
    411       9.3755      0.00000
    412       9.3893      0.00000
    413       9.4054      0.00000
    414       9.4249      0.00000
    415       9.4557      0.00000
    416       9.4653      0.00000
    417       9.4927      0.00000
    418       9.5049      0.00000
    419       9.5296      0.00000
    420       9.5586      0.00000
    421       9.5686      0.00000
    422       9.6182      0.00000
    423       9.6278      0.00000
    424       9.6607      0.00000
    425       9.6768      0.00000
    426       9.6988      0.00000
    427       9.7282      0.00000
    428       9.7559      0.00000
    429       9.7820      0.00000
    430       9.7885      0.00000
    431       9.8252      0.00000
    432       9.8390      0.00000
    433       9.9049      0.00000
    434       9.9997      0.00000
    435      10.0107      0.00000
    436      10.1811      0.00000
    437      10.2007      0.00000
    438      10.2669      0.00000
    439      10.3419      0.00000
    440      10.3730      0.00000
    441      10.5590      0.00000
    442      10.8714      0.00000
    443      10.9147      0.00000
    444      11.0123      0.00000
    445      11.1218      0.00000
    446      11.3124      0.00000
    447      11.5691      0.00000
    448      11.6313      0.00000
    449      11.9065      0.00000
    450      12.0408      0.00000
    451      12.2018      0.00000
    452      12.3422      0.00000
    453      12.4633      0.00000
    454      12.8079      0.00000
    455      12.9638      0.00000
    456      13.1999      0.00000
    457      13.3189      0.00000
    458      13.7789      0.00000
    459      13.9426      0.00000
    460      14.4921      0.00000
    461      14.8967      0.00000
    462      15.5021      0.00000
    463      15.9755      0.00000
    464      16.0421      0.00000
 Fermi energy:         8.5517172126

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -41.7161      1.00000
      2     -32.1373      1.00000
      3     -31.5045      1.00000
      4     -31.0208      1.00000
      5     -30.7866      1.00000
      6     -30.7178      1.00000
      7     -30.6451      1.00000
      8     -30.5947      1.00000
      9     -30.5543      1.00000
     10     -30.5205      1.00000
     11     -30.4625      1.00000
     12     -30.3959      1.00000
     13     -30.2737      1.00000
     14     -30.0522      1.00000
     15     -29.9797      1.00000
     16     -29.9474      1.00000
     17     -29.8884      1.00000
     18     -29.8095      1.00000
     19     -29.7690      1.00000
     20     -29.6249      1.00000
     21     -29.4791      1.00000
     22     -29.4548      1.00000
     23     -29.4173      1.00000
     24     -29.3438      1.00000
     25     -29.2958      1.00000
     26     -29.0659      1.00000
     27     -28.7491      1.00000
     28     -27.5980      1.00000
     29     -26.2987      1.00000
     30     -25.3059      1.00000
     31     -22.0219      1.00000
     32     -21.7998      1.00000
     33     -19.7583      1.00000
     34     -18.7983      1.00000
     35     -17.8462      1.00000
     36     -17.7587      1.00000
     37     -17.6555      1.00000
     38     -17.5651      1.00000
     39     -17.5004      1.00000
     40     -17.3672      1.00000
     41     -17.2770      1.00000
     42     -17.1551      1.00000
     43     -17.0047      1.00000
     44     -16.9224      1.00000
     45     -16.8346      1.00000
     46     -16.7743      1.00000
     47     -16.7061      1.00000
     48     -16.6646      1.00000
     49     -16.5796      1.00000
     50     -16.4332      1.00000
     51     -16.4019      1.00000
     52     -16.2781      1.00000
     53     -16.2225      1.00000
     54     -16.1566      1.00000
     55     -16.1173      1.00000
     56     -16.0577      1.00000
     57     -15.9948      1.00000
     58     -15.9532      1.00000
     59     -15.8456      1.00000
     60     -15.7782      1.00000
     61     -15.6173      1.00000
     62     -15.5763      1.00000
     63     -15.4614      1.00000
     64     -15.4330      1.00000
     65     -15.3989      1.00000
     66     -15.2973      1.00000
     67     -15.2284      1.00000
     68     -15.1226      1.00000
     69     -15.1006      1.00000
     70     -14.9411      1.00000
     71     -14.8933      1.00000
     72     -14.8220      1.00000
     73     -14.6632      1.00000
     74     -14.6202      1.00000
     75     -14.5356      1.00000
     76     -14.4806      1.00000
     77     -14.3923      1.00000
     78     -14.2939      1.00000
     79     -14.2160      1.00000
     80     -14.1782      1.00000
     81     -13.9381      1.00000
     82     -13.8465      1.00000
     83     -13.7307      1.00000
     84     -13.6649      1.00000
     85     -13.5913      1.00000
     86     -13.5077      1.00000
     87     -13.3724      1.00000
     88     -13.3171      1.00000
     89     -13.2199      1.00000
     90     -13.1313      1.00000
     91     -13.0221      1.00000
     92     -12.9419      1.00000
     93     -12.8900      1.00000
     94     -12.8456      1.00000
     95     -12.8159      1.00000
     96     -12.7755      1.00000
     97     -12.7585      1.00000
     98     -12.6292      1.00000
     99     -12.5288      1.00000
    100     -12.4929      1.00000
    101     -12.4045      1.00000
    102     -12.3744      1.00000
    103     -12.3270      1.00000
    104     -12.2070      1.00000
    105     -12.1089      1.00000
    106     -12.0268      1.00000
    107     -11.9772      1.00000
    108     -11.9451      1.00000
    109     -11.8621      1.00000
    110     -11.8503      1.00000
    111     -11.7670      1.00000
    112     -11.7046      1.00000
    113     -11.6653      1.00000
    114     -11.6441      1.00000
    115     -11.6103      1.00000
    116     -11.5749      1.00000
    117     -11.5397      1.00000
    118     -11.5221      1.00000
    119     -11.4617      1.00000
    120     -11.4520      1.00000
    121     -11.4100      1.00000
    122     -11.3656      1.00000
    123     -11.2320      1.00000
    124     -11.2306      1.00000
    125     -11.1319      1.00000
    126     -11.1013      1.00000
    127     -11.0386      1.00000
    128     -11.0068      1.00000
    129     -10.8621      1.00000
    130     -10.8562      1.00000
    131     -10.7903      1.00000
    132     -10.7349      1.00000
    133     -10.6225      1.00000
    134     -10.5619      1.00000
    135     -10.4933      1.00000
    136     -10.3840      1.00000
    137     -10.3485      1.00000
    138     -10.3096      1.00000
    139     -10.2297      1.00000
    140     -10.1216      1.00000
    141     -10.1083      1.00000
    142     -10.0501      1.00000
    143     -10.0402      1.00000
    144      -9.9157      1.00000
    145      -9.8289      1.00000
    146      -9.8095      1.00000
    147      -9.7374      1.00000
    148      -9.7198      1.00000
    149      -9.6415      1.00000
    150      -9.4989      1.00000
    151      -9.4378      1.00000
    152      -9.3779      1.00000
    153      -9.3245      1.00000
    154      -9.2979      1.00000
    155      -9.2469      1.00000
    156      -9.1756      1.00000
    157      -9.1189      1.00000
    158      -9.0504      1.00000
    159      -8.9966      1.00000
    160      -8.9018      1.00000
    161      -8.8904      1.00000
    162      -8.7314      1.00000
    163      -8.7066      1.00000
    164      -8.6257      1.00000
    165      -8.5471      1.00000
    166      -8.4618      1.00000
    167      -8.4286      1.00000
    168      -8.2903      1.00000
    169      -8.2310      1.00000
    170      -8.2114      1.00000
    171      -8.0699      1.00000
    172      -8.0091      1.00000
    173      -7.8726      1.00000
    174      -7.7754      1.00000
    175      -7.6962      1.00000
    176      -7.5318      1.00000
    177      -7.5197      1.00000
    178      -7.3262      1.00000
    179      -7.0411      1.00000
    180      -6.9176      1.00000
    181      -6.8193      1.00000
    182      -6.4776      1.00000
    183      -6.3960      1.00000
    184      -5.4427      1.00000
    185      -3.6603      1.00000
    186      -3.3986      1.00000
    187      -3.0587      1.00000
    188      -2.8971      1.00000
    189      -1.7755      1.00000
    190      -1.2949      1.00000
    191      -0.9758      1.00000
    192      -0.8690      1.00000
    193      -0.7395      1.00000
    194      -0.7184      1.00000
    195      -0.5126      1.00000
    196      -0.4427      1.00000
    197      -0.3840      1.00000
    198      -0.3394      1.00000
    199      -0.3077      1.00000
    200      -0.2340      1.00000
    201      -0.1598      1.00000
    202      -0.1122      1.00000
    203      -0.0421      1.00000
    204      -0.0150      1.00000
    205       0.0369      1.00000
    206       0.0812      1.00000
    207       0.1625      1.00000
    208       0.1847      1.00000
    209       0.2465      1.00000
    210       0.2703      1.00000
    211       0.3017      1.00000
    212       0.3137      1.00000
    213       0.4087      1.00000
    214       0.4425      1.00000
    215       0.4578      1.00000
    216       0.4967      1.00000
    217       0.5330      1.00000
    218       0.5453      1.00000
    219       0.5858      1.00000
    220       0.6277      1.00000
    221       0.6595      1.00000
    222       0.6814      1.00000
    223       0.7449      1.00000
    224       0.7726      1.00000
    225       0.8192      1.00000
    226       0.8338      1.00000
    227       0.8520      1.00000
    228       0.8995      1.00000
    229       0.9449      1.00000
    230       0.9929      1.00000
    231       1.0244      1.00000
    232       1.0415      1.00000
    233       1.0609      1.00000
    234       1.0934      1.00000
    235       1.1332      1.00000
    236       1.1523      1.00000
    237       1.1606      1.00000
    238       1.1893      1.00000
    239       1.2135      1.00000
    240       1.2692      1.00000
    241       1.2728      1.00000
    242       1.3083      1.00000
    243       1.3153      1.00000
    244       1.3546      1.00000
    245       1.4058      1.00000
    246       1.4349      1.00000
    247       1.4660      1.00000
    248       1.4753      1.00000
    249       1.5064      1.00000
    250       1.5258      1.00000
    251       1.5883      1.00000
    252       1.6131      1.00000
    253       1.6727      1.00000
    254       1.7004      1.00000
    255       1.7235      1.00000
    256       1.7371      1.00000
    257       1.7834      1.00000
    258       1.8086      1.00000
    259       1.8398      1.00000
    260       1.8562      1.00000
    261       1.8857      1.00000
    262       1.9306      1.00000
    263       1.9517      1.00000
    264       1.9779      1.00000
    265       2.0122      1.00000
    266       2.0217      1.00000
    267       2.0614      1.00000
    268       2.0782      1.00000
    269       2.1210      1.00000
    270       2.1483      1.00000
    271       2.1679      1.00000
    272       2.1803      1.00000
    273       2.2129      1.00000
    274       2.2800      1.00000
    275       2.2908      1.00000
    276       2.3116      1.00000
    277       2.3512      1.00000
    278       2.3920      1.00000
    279       2.4085      1.00000
    280       2.4287      1.00000
    281       2.4529      1.00000
    282       2.4987      1.00000
    283       2.5431      1.00000
    284       2.5554      1.00000
    285       2.5602      1.00000
    286       2.5873      1.00000
    287       2.6515      1.00000
    288       2.6590      1.00000
    289       2.6841      1.00000
    290       2.7242      1.00000
    291       2.7312      1.00000
    292       2.8190      1.00000
    293       2.8362      1.00000
    294       2.8665      1.00000
    295       2.9169      1.00000
    296       2.9346      1.00000
    297       2.9525      1.00000
    298       2.9805      1.00000
    299       3.0251      1.00000
    300       3.0670      1.00000
    301       3.0724      1.00000
    302       3.1230      1.00000
    303       3.1350      1.00000
    304       3.1824      1.00000
    305       3.1982      1.00000
    306       3.2393      1.00000
    307       3.2486      1.00000
    308       3.2893      1.00000
    309       3.3113      1.00000
    310       3.3274      1.00000
    311       3.3967      1.00000
    312       3.4215      1.00000
    313       3.4483      1.00000
    314       3.4783      1.00000
    315       3.5098      1.00000
    316       3.5508      1.00000
    317       3.5632      1.00000
    318       3.5880      1.00000
    319       3.6311      1.00000
    320       3.6508      1.00000
    321       3.7001      1.00000
    322       3.7099      1.00000
    323       3.7266      1.00000
    324       3.7949      1.00000
    325       3.8433      1.00000
    326       3.8497      1.00000
    327       3.8891      1.00000
    328       3.9063      1.00000
    329       3.9680      1.00000
    330       4.0240      1.00000
    331       4.0359      1.00000
    332       4.0383      1.00000
    333       4.1083      1.00000
    334       4.1196      1.00000
    335       4.1308      1.00000
    336       4.1772      1.00000
    337       4.1869      1.00000
    338       4.2325      1.00000
    339       4.2772      1.00000
    340       4.2856      1.00000
    341       4.3275      1.00000
    342       4.3997      1.00000
    343       4.4267      1.00000
    344       4.4459      1.00000
    345       4.4564      1.00000
    346       4.5040      1.00000
    347       4.5541      1.00000
    348       4.6048      1.00000
    349       4.6305      1.00000
    350       4.6592      1.00000
    351       4.7019      1.00000
    352       4.7260      1.00000
    353       4.7930      1.00000
    354       4.8633      1.00000
    355       4.8896      1.00000
    356       4.9273      1.00000
    357       4.9376      1.00000
    358       4.9952      1.00000
    359       5.0165      1.00000
    360       5.0333      1.00000
    361       5.0575      1.00000
    362       5.1006      1.00000
    363       5.1590      1.00000
    364       5.2083      1.00000
    365       5.2161      1.00000
    366       5.2948      1.00000
    367       5.3383      1.00000
    368       5.3846      1.00000
    369       5.4356      1.00000
    370       5.5066      1.00000
    371       5.5507      1.00000
    372       5.6809      1.00000
    373       5.7091      1.00000
    374       5.8220      1.00000
    375       6.1390      1.00000
    376       6.2334      1.00000
    377       6.3102      1.00000
    378       6.7307      1.00000
    379       7.1788      1.00000
    380       7.7081      1.00000
    381       8.4339      0.99957
    382       8.6695      0.00043
    383       8.7535      0.00000
    384       8.8861      0.00000
    385       8.9003      0.00000
    386       8.9365      0.00000
    387       8.9611      0.00000
    388       8.9963      0.00000
    389       9.0110      0.00000
    390       9.0315      0.00000
    391       9.0580      0.00000
    392       9.0806      0.00000
    393       9.1126      0.00000
    394       9.1274      0.00000
    395       9.1637      0.00000
    396       9.1759      0.00000
    397       9.1836      0.00000
    398       9.2227      0.00000
    399       9.2330      0.00000
    400       9.2505      0.00000
    401       9.2865      0.00000
    402       9.2975      0.00000
    403       9.3105      0.00000
    404       9.3212      0.00000
    405       9.3590      0.00000
    406       9.3814      0.00000
    407       9.4059      0.00000
    408       9.4252      0.00000
    409       9.4400      0.00000
    410       9.4493      0.00000
    411       9.4878      0.00000
    412       9.4942      0.00000
    413       9.5373      0.00000
    414       9.5487      0.00000
    415       9.5658      0.00000
    416       9.5930      0.00000
    417       9.6386      0.00000
    418       9.6737      0.00000
    419       9.6808      0.00000
    420       9.7058      0.00000
    421       9.7298      0.00000
    422       9.7484      0.00000
    423       9.7771      0.00000
    424       9.8162      0.00000
    425       9.8580      0.00000
    426       9.8774      0.00000
    427       9.9132      0.00000
    428       9.9473      0.00000
    429       9.9747      0.00000
    430      10.0278      0.00000
    431      10.0639      0.00000
    432      10.1646      0.00000
    433      10.2328      0.00000
    434      10.2911      0.00000
    435      10.3538      0.00000
    436      10.5763      0.00000
    437      10.6757      0.00000
    438      10.7323      0.00000
    439      10.9771      0.00000
    440      11.1507      0.00000
    441      11.1977      0.00000
    442      11.3816      0.00000
    443      11.4707      0.00000
    444      11.6433      0.00000
    445      11.7019      0.00000
    446      11.9147      0.00000
    447      11.9758      0.00000
    448      12.2410      0.00000
    449      12.4435      0.00000
    450      12.4752      0.00000
    451      12.6025      0.00000
    452      12.8713      0.00000
    453      13.0134      0.00000
    454      13.1623      0.00000
    455      13.4536      0.00000
    456      13.7087      0.00000
    457      14.4590      0.00000
    458      14.4900      0.00000
    459      14.9353      0.00000
    460      15.2830      0.00000
    461      15.6021      0.00000
    462      16.0370      0.00000
    463      16.4457      0.00000
    464      16.8070      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
 21.487 -15.984  -0.002  -0.007  -0.084  -0.000   0.021   0.078
-15.984   7.799   0.001  -0.003   0.033   0.000  -0.002  -0.031
 -0.002   0.001  10.226   0.042   0.003  -5.245  -0.038  -0.006
 -0.007  -0.003   0.042  10.252  -0.017  -0.038  -5.266   0.014
 -0.084   0.033   0.003  -0.017  10.219  -0.006   0.014  -5.245
 -0.000   0.000  -5.245  -0.038  -0.006  14.128   0.032   0.004
  0.021  -0.002  -0.038  -5.266   0.014   0.032  14.144  -0.011
  0.078  -0.031  -0.006   0.014  -5.245   0.004  -0.011  14.130
  0.002  -0.001  -0.023  -0.001  -0.001   0.019   0.000   0.000
  0.024  -0.009  -0.001  -0.002  -0.001   0.005   0.001   0.000
  0.009  -0.004   0.000   0.001   0.011  -0.000   0.005  -0.010
 -0.010   0.004  -0.001  -0.024  -0.001   0.000   0.019   0.005
 -0.002   0.001   0.001   0.000  -0.020  -0.001   0.000   0.018
 -0.005   0.001   0.047   0.001   0.002  -0.039  -0.002  -0.000
 -0.050   0.019   0.004   0.004   0.001  -0.011  -0.001  -0.002
 -0.018   0.009  -0.001  -0.000  -0.023   0.000  -0.011   0.021
  0.020  -0.008   0.001   0.049   0.003  -0.002  -0.040  -0.011
  0.003  -0.002  -0.002  -0.001   0.042   0.001  -0.000  -0.037
  0.001   0.000   0.017   0.002   0.003  -0.007  -0.002  -0.001
 -0.029   0.011   0.004   0.008  -0.000  -0.007  -0.004   0.007
  0.000   0.001   0.007  -0.000   0.000  -0.001   0.011  -0.001
 -0.002   0.000   0.003  -0.024  -0.002  -0.007   0.016   0.005
 -0.010   0.005   0.000   0.007   0.001  -0.001  -0.011   0.004
 -0.000  -0.000   0.004   0.003   0.003  -0.011  -0.001  -0.007
  0.005  -0.003  -0.009  -0.000  -0.004   0.004   0.000   0.000
  0.001   0.000   0.016   0.001   0.003  -0.007  -0.002  -0.001
 -0.029   0.011   0.004   0.008  -0.000  -0.007  -0.004   0.006
  0.000   0.001   0.007  -0.000   0.000  -0.001   0.011  -0.001
 -0.002   0.000   0.002  -0.023  -0.001  -0.006   0.016   0.005
 -0.010   0.005   0.000   0.007   0.001  -0.001  -0.011   0.004
 -0.000  -0.000   0.004   0.003   0.003  -0.011  -0.001  -0.007
  0.005  -0.003  -0.009  -0.000  -0.004   0.004   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 21.453 -15.955  -0.005  -0.008  -0.082   0.002   0.022   0.078
-15.955   7.776   0.003  -0.002   0.032  -0.002  -0.003  -0.030
 -0.005   0.003  10.201   0.041   0.002  -5.227  -0.037  -0.005
 -0.008  -0.002   0.041  10.214  -0.017  -0.037  -5.241   0.014
 -0.082   0.032   0.002  -0.017  10.203  -0.005   0.014  -5.232
  0.002  -0.002  -5.227  -0.037  -0.005  14.117   0.030   0.005
  0.022  -0.003  -0.037  -5.241   0.014   0.030  14.129  -0.011
  0.078  -0.030  -0.005   0.014  -5.232   0.005  -0.011  14.121
  0.002  -0.000  -0.022  -0.001  -0.002   0.019   0.001   0.001
  0.024  -0.009  -0.002  -0.001  -0.001   0.005   0.001   0.001
  0.004  -0.001   0.001   0.000   0.012  -0.001   0.006  -0.010
 -0.010   0.004  -0.001  -0.022  -0.001   0.001   0.019   0.005
  0.000  -0.000   0.002   0.001  -0.020  -0.001   0.000   0.018
 -0.004   0.001   0.045   0.001   0.003  -0.039  -0.003  -0.001
 -0.050   0.019   0.005   0.003   0.001  -0.011  -0.001  -0.003
 -0.009   0.002  -0.003   0.001  -0.024   0.001  -0.013   0.021
  0.020  -0.008   0.001   0.045   0.003  -0.003  -0.040  -0.011
 -0.001   0.001  -0.004  -0.001   0.042   0.003  -0.000  -0.038
  0.000   0.000   0.010   0.001   0.003  -0.001  -0.001  -0.002
 -0.028   0.011   0.002   0.004  -0.005  -0.006  -0.002   0.010
 -0.002   0.001   0.003  -0.005  -0.001   0.003   0.015   0.000
 -0.002   0.000   0.005  -0.005  -0.002  -0.009  -0.001   0.005
 -0.012   0.005  -0.001   0.006   0.005   0.000  -0.010   0.001
 -0.002  -0.000   0.006   0.005   0.005  -0.013  -0.002  -0.008
  0.006  -0.003  -0.005   0.001  -0.004   0.001  -0.001   0.001
  0.000   0.000   0.010   0.001   0.003  -0.001  -0.001  -0.002
 -0.028   0.011   0.002   0.004  -0.004  -0.006  -0.002   0.009
 -0.002   0.001   0.003  -0.005  -0.001   0.003   0.014   0.000
 -0.002   0.000   0.005  -0.005  -0.002  -0.008  -0.001   0.005
 -0.012   0.004  -0.001   0.006   0.005   0.000  -0.010   0.001
 -0.002  -0.000   0.006   0.005   0.005  -0.013  -0.002  -0.008
  0.006  -0.003  -0.005   0.001  -0.004   0.001  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.949  -0.215   0.000  -0.011  -0.018   0.001  -0.001  -0.002   0.001  -0.011   0.002   0.010  -0.002   0.001   0.005   0.002
 -0.215   0.781   0.016  -0.063  -0.119  -0.004   0.007   0.033   0.041   0.265   0.056  -0.089   0.023   0.004   0.055   0.014
  0.000   0.016   2.045  -0.007  -0.002  -0.067  -0.003   0.000  -0.038  -0.020  -0.011  -0.044  -0.020   0.004   0.002  -0.001
 -0.011  -0.063  -0.007   2.038  -0.006  -0.002  -0.064   0.007  -0.048   0.010  -0.023  -0.056  -0.001   0.001   0.002  -0.001
 -0.018  -0.119  -0.002  -0.006   2.055  -0.000   0.007  -0.071   0.000  -0.058  -0.000  -0.014  -0.027  -0.000  -0.000  -0.001
  0.001  -0.004  -0.067  -0.002  -0.000   0.019   0.005  -0.000   0.030   0.007   0.004   0.040   0.004   0.006   0.000   0.001
 -0.001   0.007  -0.003  -0.064   0.007   0.005   0.020  -0.003   0.041  -0.004   0.003   0.045  -0.001   0.009  -0.001   0.000
 -0.002   0.033   0.000   0.007  -0.071  -0.000  -0.003   0.021  -0.004   0.044   0.006   0.001   0.007  -0.001   0.009   0.002
  0.001   0.041  -0.038  -0.048   0.000   0.030   0.041  -0.004   0.937  -0.047   0.005   0.244  -0.059   0.204  -0.009   0.001
 -0.011   0.265  -0.020   0.010  -0.058   0.007  -0.004   0.044  -0.047   1.027   0.123   0.008  -0.046  -0.010   0.224   0.031
  0.002   0.056  -0.011  -0.023  -0.000   0.004   0.003   0.006   0.005   0.123   0.433   0.006  -0.003   0.001   0.030   0.087
  0.010  -0.089  -0.044  -0.056  -0.014   0.040   0.045   0.001   0.244   0.008   0.006   1.039  -0.047   0.051  -0.002  -0.002
 -0.002   0.023  -0.020  -0.001  -0.027   0.004  -0.001   0.007  -0.059  -0.046  -0.003  -0.047   0.377  -0.014  -0.013  -0.001
  0.001   0.004   0.004   0.001  -0.000   0.006   0.009  -0.001   0.204  -0.010   0.001   0.051  -0.014   0.047  -0.002   0.000
  0.005   0.055   0.002   0.002  -0.000   0.000  -0.001   0.009  -0.009   0.224   0.030  -0.002  -0.013  -0.002   0.052   0.008
  0.002   0.014  -0.001  -0.001  -0.001   0.001   0.000   0.002   0.001   0.031   0.087  -0.002  -0.001   0.000   0.008   0.018
 -0.001  -0.018   0.002   0.005   0.002   0.009   0.009  -0.001   0.051  -0.002  -0.000   0.231  -0.014   0.012  -0.001  -0.001
 -0.000   0.004  -0.004  -0.001  -0.001   0.001  -0.000   0.001  -0.014  -0.015  -0.001  -0.014   0.075  -0.003  -0.004  -0.000
  0.034   0.066   0.215  -0.028   0.005  -0.186  -0.053   0.031  -0.414  -0.038  -0.034  -0.763  -0.075  -0.086   0.006  -0.004
 -0.027  -1.588  -0.055   0.045   0.054   0.033  -0.004  -0.186  -0.121  -1.574  -0.380   0.236  -0.005  -0.008  -0.350  -0.095
 -0.005  -0.022   0.100   0.168  -0.042  -0.181  -0.185   0.014  -0.642  -0.129  -0.093  -1.083   0.018  -0.139  -0.020  -0.007
  0.002   0.120  -0.026  -0.236   0.085   0.075   0.202  -0.046   0.790  -0.175  -0.004   0.402  -0.052   0.176  -0.041   0.003
 -0.004  -0.742  -0.023  -0.176   0.117   0.007   0.053  -0.190   0.064  -1.037  -0.716   0.087  -0.164   0.012  -0.239  -0.145
  0.010   0.144  -0.116   0.024  -0.143   0.049  -0.020   0.059   0.018   0.029   0.022  -0.181  -0.118   0.000   0.000   0.007
  0.028   0.352  -0.071   0.005  -0.209   0.041  -0.004   0.166  -0.223   0.813  -0.036   0.039  -0.236  -0.049   0.180   0.003
 -0.037  -0.066  -0.283   0.018   0.004   0.210   0.060  -0.034   0.457   0.045   0.034   0.847   0.088   0.093  -0.007   0.003
  0.014   1.735   0.073  -0.047  -0.102  -0.038   0.005   0.207   0.133   1.721   0.413  -0.239   0.010   0.009   0.378   0.102
  0.004   0.032  -0.161  -0.226   0.046   0.204   0.208  -0.016   0.703   0.138   0.100   1.192  -0.021   0.149   0.020   0.007
 -0.003  -0.127   0.045   0.310  -0.109  -0.084  -0.227   0.055  -0.880   0.185   0.005  -0.448   0.055  -0.194   0.043  -0.003
 -0.002   0.815   0.027   0.203  -0.173  -0.009  -0.061   0.212  -0.079   1.135   0.792  -0.101   0.180  -0.015   0.258   0.159
 -0.010  -0.157   0.133  -0.030   0.166  -0.054   0.022  -0.065  -0.021  -0.041  -0.023   0.197   0.134  -0.001  -0.002  -0.008
 -0.024  -0.399   0.091  -0.008   0.268  -0.048   0.005  -0.187   0.237  -0.897   0.043  -0.042   0.263   0.053  -0.196  -0.002
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.002  -0.000  -0.001   0.001   0.000  -0.001  -0.001
  0.000   0.007  -0.008  -0.006   0.000   0.003   0.003  -0.000   0.007   0.001   0.000   0.013   0.009   0.000   0.000   0.001
  0.000  -0.008   0.002   0.009  -0.000  -0.001  -0.003  -0.000  -0.009  -0.003  -0.003  -0.010  -0.000  -0.001  -0.000   0.000
  0.001  -0.006   0.009   0.010   0.001  -0.003  -0.004  -0.001  -0.012  -0.007   0.001  -0.020  -0.001  -0.001  -0.001  -0.001
 -0.000   0.000  -0.000   0.001  -0.001  -0.000  -0.001   0.000  -0.002   0.000  -0.001  -0.002  -0.001  -0.001   0.000   0.000
 -0.000   0.003  -0.001  -0.003  -0.000   0.000   0.001   0.000   0.003   0.001   0.001   0.004   0.000   0.001   0.000   0.000
 -0.000   0.003  -0.003  -0.004  -0.001   0.001   0.001   0.000   0.004   0.002  -0.000   0.007   0.000   0.001   0.000   0.000
 -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.001   0.001   0.000   0.000   0.000
 -0.001   0.007  -0.009  -0.012  -0.002   0.003   0.004   0.001   0.019   0.005   0.002   0.022   0.001   0.003   0.002   0.001
 -0.002   0.001  -0.003  -0.007   0.000   0.001   0.002  -0.000   0.005   0.007   0.005   0.010   0.004   0.002   0.001   0.001
 -0.000   0.000  -0.003   0.001  -0.001   0.001  -0.000   0.000   0.002   0.005   0.005   0.003  -0.003   0.001   0.001   0.001
 -0.001   0.013  -0.010  -0.020  -0.002   0.004   0.007   0.001   0.022   0.010   0.003   0.036   0.003   0.004   0.002   0.000
  0.001   0.009  -0.000  -0.001  -0.001   0.000   0.000   0.001   0.001   0.004  -0.003   0.003   0.007   0.000   0.000  -0.000
  0.000   0.000  -0.001  -0.001  -0.001   0.001   0.001   0.000   0.003   0.002   0.001   0.004   0.000   0.001   0.000   0.000
 -0.001   0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.002   0.001   0.001   0.002   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   0.001   0.001   0.000  -0.000   0.000   0.000   0.000
  0.000   0.003  -0.001  -0.002   0.000   0.001   0.001   0.000   0.004   0.002   0.001   0.005   0.000   0.001   0.000   0.000
  0.000   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001  -0.000   0.001  -0.000   0.000  -0.000
  0.006  -0.025  -0.020  -0.003  -0.001   0.005  -0.005   0.001   0.006  -0.002  -0.013  -0.001   0.009  -0.001  -0.002  -0.001
  0.005   0.043   0.001  -0.005   0.005  -0.005  -0.003  -0.001  -0.016  -0.024  -0.011   0.006  -0.019  -0.003  -0.013  -0.003
  0.008  -0.063  -0.004   0.010  -0.005  -0.001  -0.006  -0.002  -0.028  -0.007   0.000  -0.048  -0.004  -0.004  -0.001  -0.001
 -0.002   0.074  -0.041  -0.034  -0.019   0.019   0.017   0.005   0.045   0.035  -0.003   0.080   0.026   0.006   0.006  -0.001
 -0.001   0.025   0.015   0.015   0.001  -0.007  -0.005  -0.000  -0.053  -0.014   0.015  -0.046   0.018  -0.012  -0.003   0.003
 -0.003   0.016  -0.016  -0.022   0.009   0.006   0.007  -0.000  -0.002  -0.007  -0.017   0.038   0.007  -0.001  -0.002  -0.004
 -0.008  -0.018  -0.016  -0.032  -0.003   0.007   0.014  -0.001   0.012  -0.003   0.003   0.045   0.013   0.001  -0.000   0.001
 -0.006   0.027   0.015  -0.001   0.000  -0.003   0.006  -0.001  -0.002   0.005   0.014   0.009  -0.010   0.002   0.002   0.001
 -0.006  -0.048  -0.002   0.003  -0.006   0.005   0.003   0.002   0.013   0.023   0.010  -0.008   0.020   0.003   0.014   0.003
 -0.010   0.062  -0.004  -0.019   0.002   0.003   0.008   0.002   0.035   0.013  -0.003   0.059   0.005   0.005   0.003   0.000
  0.003  -0.077   0.050   0.052   0.020  -0.022  -0.023  -0.006  -0.058  -0.040   0.000  -0.105  -0.026  -0.009  -0.007   0.000
  0.000  -0.025  -0.018  -0.016   0.000   0.008   0.006   0.000   0.049   0.012  -0.013   0.046  -0.017   0.011   0.003  -0.002
  0.004  -0.017   0.018   0.026  -0.008  -0.006  -0.008   0.000  -0.001   0.003   0.017  -0.041  -0.008   0.001   0.002   0.005
  0.010   0.019   0.021   0.036   0.005  -0.009  -0.015   0.000  -0.020   0.000  -0.003  -0.053  -0.013  -0.003  -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     -44.68     19.73
 species Ce NT=   1 L=   0     0.987    -0.068
 species Ce NT=   1 L=   1     0.969     0.026
 species Ce NT=   1 L=   2     0.723    -0.761
 species Ce NT=   1 L=   3     0.952     0.957
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.935



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.048   5.821   1.189   0.948  10.007
    2        2.298   5.731   0.626   0.400   9.055
    3        2.054   5.813   1.076   0.927   9.870
    4        2.046   5.826   1.037   0.872   9.781
    5        2.064   5.824   1.216   0.947  10.050
    6        2.072   5.825   1.207   1.031  10.135
    7        2.172   5.717   0.916   0.694   9.499
    8        2.045   5.822   1.050   0.915   9.832
    9        2.610   5.834   2.864  12.928  24.236
   10        2.085   5.801   1.081   0.887   9.854
   11        2.053   5.839   0.845   0.614   9.352
   12        2.046   5.802   1.146   0.912   9.906
   13        2.044   5.805   1.199   1.045  10.093
   14        2.078   5.780   0.827   0.624   9.309
   15        2.060   5.840   1.105   0.844   9.849
   16        2.084   5.818   1.434   1.163  10.499
   17        2.239   5.189   1.690   0.926  10.043
   18        2.276   5.816   0.739   0.604   9.435
   19        2.028   5.830   1.006   0.851   9.715
   20        2.150   5.782   1.364   1.384  10.680
   21        2.155   5.795   1.100   2.081  11.130
   22        2.075   5.815   1.165   0.874   9.930
   23        1.917   1.291   0.460   0.757   4.424
   24        2.044   5.803   1.287   1.085  10.219
   25        2.058   5.829   1.290   1.073  10.250
   26        2.040   5.809   1.191   1.025  10.064
   27        2.031   5.816   1.034   0.943   9.823
   28        2.069   5.830   1.406   1.079  10.384
   29        2.054   5.806   1.079   0.981   9.920
   30        2.185   5.803   0.938   0.956   9.882
   31        2.036   5.826   1.101   0.898   9.860
   32        2.283   5.800   0.707   0.762   9.552
   33        1.608   3.244   0.000   0.000   4.852
   34        1.604   3.515   0.000   0.000   5.119
   35        1.596   3.432   0.000   0.000   5.028
   36        1.605   3.553   0.000   0.000   5.158
   37        1.578   3.311   0.000   0.000   4.889
   38        1.607   3.544   0.000   0.000   5.151
   39        1.608   3.533   0.000   0.000   5.141
   40        1.600   3.223   0.000   0.000   4.823
   41        1.597   3.503   0.000   0.000   5.100
   42        1.603   3.551   0.000   0.000   5.154
   43        1.604   3.612   0.000   0.000   5.216
   44        1.612   3.458   0.000   0.000   5.070
   45        1.602   3.548   0.000   0.000   5.150
   46        1.601   3.507   0.000   0.000   5.108
   47        1.599   3.494   0.000   0.000   5.094
   48        1.598   3.521   0.000   0.000   5.119
   49        1.599   3.509   0.000   0.000   5.108
   50        1.610   3.564   0.000   0.000   5.174
   51        1.608   3.562   0.000   0.000   5.170
   52        1.597   3.407   0.000   0.000   5.005
   53        1.587   3.397   0.000   0.000   4.983
   54        1.608   3.511   0.000   0.000   5.120
   55        1.596   3.528   0.000   0.000   5.124
   56        1.606   3.555   0.000   0.000   5.161
   57        1.593   3.344   0.000   0.000   4.938
   58        1.586   3.222   0.000   0.000   4.807
   59        1.587   3.474   0.000   0.000   5.060
   60        1.601   3.350   0.000   0.000   4.950
   61        1.605   3.484   0.000   0.000   5.089
   62        1.589   3.485   0.000   0.000   5.074
   63        1.593   3.437   0.000   0.000   5.030
   64        1.607   3.444   0.000   0.000   5.051
   65        1.591   3.474   0.000   0.000   5.065
   66        1.587   3.413   0.000   0.000   4.999
   67        1.613   3.562   0.000   0.000   5.175
   68        1.642   3.581   0.000   0.000   5.224
   69        1.632   3.702   0.000   0.000   5.334
   70        1.593   3.283   0.000   0.000   4.877
   71        1.611   3.577   0.000   0.000   5.188
   72        1.638   3.818   0.000   0.000   5.456
   73        1.595   3.369   0.000   0.000   4.964
   74        1.603   3.522   0.000   0.000   5.125
   75        1.603   3.337   0.000   0.000   4.940
   76        1.604   3.508   0.000   0.000   5.112
   77        1.604   3.464   0.000   0.000   5.068
   78        1.591   3.427   0.000   0.000   5.018
   79        1.629   3.467   0.000   0.000   5.095
   80        1.625   3.438   0.000   0.000   5.063
   81        1.615   3.688   0.000   0.000   5.303
   82        1.586   3.436   0.000   0.000   5.022
   83        1.604   3.451   0.000   0.000   5.055
   84        1.599   3.489   0.000   0.000   5.088
   85        1.591   3.230   0.000   0.000   4.821
   86        1.582   3.428   0.000   0.000   5.010
   87        1.607   3.530   0.000   0.000   5.137
   88        1.622   3.572   0.000   0.000   5.194
   89        1.604   3.517   0.000   0.000   5.121
   90        1.598   3.510   0.000   0.000   5.108
   91        1.594   3.502   0.000   0.000   5.096
   92        1.593   3.558   0.000   0.000   5.152
   93        1.588   3.475   0.000   0.000   5.063
   94        1.602   3.446   0.000   0.000   5.048
   95        1.582   3.381   0.000   0.000   4.964
--------------------------------------------------
tot        168.418 399.716  36.374  42.030 646.538



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.002   0.012   0.026   0.046   0.085
    2        0.012   0.004   0.018  -0.050  -0.016
    3        0.003   0.000   0.009   0.076   0.089
    4        0.002  -0.003   0.018   0.047   0.064
    5       -0.001  -0.002   0.008  -0.033  -0.028
    6       -0.002  -0.001   0.009   0.028   0.034
    7        0.002  -0.019   0.028  -0.007   0.004
    8        0.001   0.002   0.009  -0.004   0.008
    9        0.018   0.000   0.035  -0.167  -0.115
   10       -0.011   0.002   0.021   0.014   0.025
   11       -0.004   0.001   0.014   0.012   0.023
   12       -0.004   0.002  -0.000  -0.013  -0.016
   13       -0.004   0.004   0.016   0.076   0.092
   14       -0.001  -0.013   0.019   0.020   0.025
   15       -0.001  -0.008   0.005   0.022   0.018
   16        0.003  -0.003   0.008   0.059   0.068
   17       -0.002   0.052   0.009  -0.042   0.017
   18        0.005   0.003   0.019   0.006   0.033
   19        0.001  -0.002  -0.001  -0.013  -0.015
   20        0.029  -0.003   0.050   0.032   0.108
   21        0.008   0.006   0.047   0.167   0.228
   22        0.011  -0.001   0.005   0.037   0.051
   23       -0.006   0.034  -0.006   0.050   0.073
   24        0.003   0.013   0.008   0.086   0.109
   25        0.004   0.011   0.026   0.066   0.107
   26       -0.002  -0.005   0.006  -0.059  -0.060
   27       -0.001  -0.005   0.013   0.017   0.023
   28        0.000  -0.002   0.009   0.038   0.045
   29       -0.002  -0.001   0.008   0.002   0.007
   30       -0.008  -0.005   0.024   0.040   0.050
   31       -0.002  -0.008   0.010   0.004   0.004
   32        0.000  -0.062   0.008  -0.007  -0.060
   33        0.005   0.187   0.000   0.000   0.192
   34       -0.001  -0.043   0.000   0.000  -0.043
   35       -0.003  -0.162   0.000   0.000  -0.165
   36       -0.000  -0.012   0.000   0.000  -0.013
   37        0.002  -0.023   0.000   0.000  -0.021
   38        0.000  -0.014   0.000   0.000  -0.013
   39       -0.000  -0.003   0.000   0.000  -0.004
   40        0.011   0.349   0.000   0.000   0.360
   41        0.000  -0.009   0.000   0.000  -0.009
   42       -0.002  -0.066   0.000   0.000  -0.068
   43       -0.001  -0.018   0.000   0.000  -0.019
   44       -0.001  -0.034   0.000   0.000  -0.035
   45       -0.001  -0.037   0.000   0.000  -0.038
   46        0.000  -0.003   0.000   0.000  -0.003
   47       -0.003  -0.090   0.000   0.000  -0.093
   48       -0.001  -0.053   0.000   0.000  -0.054
   49       -0.001  -0.024   0.000   0.000  -0.024
   50       -0.001  -0.022   0.000   0.000  -0.023
   51       -0.000   0.001   0.000   0.000   0.001
   52       -0.004  -0.248   0.000   0.000  -0.253
   53       -0.001  -0.032   0.000   0.000  -0.033
   54        0.001   0.002   0.000   0.000   0.002
   55       -0.002  -0.025   0.000   0.000  -0.026
   56       -0.001  -0.012   0.000   0.000  -0.013
   57       -0.001  -0.000   0.000   0.000  -0.001
   58       -0.002  -0.147   0.000   0.000  -0.149
   59       -0.002  -0.053   0.000   0.000  -0.055
   60       -0.002  -0.096   0.000   0.000  -0.098
   61        0.001   0.061   0.000   0.000   0.062
   62       -0.002  -0.103   0.000   0.000  -0.105
   63        0.000  -0.002   0.000   0.000  -0.002
   64        0.001   0.081   0.000   0.000   0.082
   65        0.001   0.009   0.000   0.000   0.010
   66        0.001   0.018   0.000   0.000   0.019
   67       -0.001  -0.010   0.000   0.000  -0.011
   68       -0.002   0.028   0.000   0.000   0.027
   69       -0.002  -0.045   0.000   0.000  -0.047
   70       -0.004  -0.170   0.000   0.000  -0.174
   71        0.001  -0.015   0.000   0.000  -0.014
   72        0.004   0.055   0.000   0.000   0.059
   73        0.002   0.043   0.000   0.000   0.044
   74       -0.000   0.007   0.000   0.000   0.007
   75        0.009   0.150   0.000   0.000   0.159
   76       -0.001  -0.031   0.000   0.000  -0.032
   77       -0.002  -0.081   0.000   0.000  -0.083
   78       -0.001  -0.064   0.000   0.000  -0.065
   79        0.001  -0.008   0.000   0.000  -0.007
   80       -0.002  -0.005   0.000   0.000  -0.007
   81        0.000  -0.011   0.000   0.000  -0.010
   82       -0.001  -0.035   0.000   0.000  -0.037
   83       -0.001  -0.014   0.000   0.000  -0.015
   84       -0.001  -0.026   0.000   0.000  -0.027
   85        0.005  -0.056   0.000   0.000  -0.051
   86       -0.000  -0.013   0.000   0.000  -0.013
   87       -0.001   0.027   0.000   0.000   0.026
   88       -0.006  -0.165   0.000   0.000  -0.171
   89       -0.000  -0.034   0.000   0.000  -0.035
   90       -0.004  -0.125   0.000   0.000  -0.129
   91       -0.001  -0.040   0.000   0.000  -0.042
   92       -0.001  -0.028   0.000   0.000  -0.029
   93       -0.002  -0.067   0.000   0.000  -0.069
   94        0.000   0.020   0.000   0.000   0.020
   95       -0.001  -0.015   0.000   0.000  -0.016
--------------------------------------------------
tot          0.034  -1.350   0.477   0.550  -0.289

    CHARGE:  cpu time      0.0776: real time      0.0783
    FORLOC:  cpu time      0.0168: real time      0.0170
    FORHF :  cpu time     54.4705: real time     54.5025
    FORNL :  cpu time      0.6617: real time      0.6632
    STRESS:  cpu time      2.0138: real time      2.0169
    FORCOR:  cpu time      0.2770: real time      0.2770
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0012: real time      0.0013
    OFIELD:  cpu time      0.0016: real time      0.0016

  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  -17969.60790-17983.97875-18180.00468   728.94521   676.74268   -48.73901
  Hartree  4300.00760  4314.11866  4653.49169   523.71906   202.97563  -123.93682
  E(xc)   -2785.52096 -2786.62798 -2786.46627     1.96826     1.43015    -0.14320
  Local   -1786.64620 -1831.43406 -2015.29230 -1134.92041  -785.53085   203.54669
  n-local  1385.89718  1395.51239  1405.58713   -30.53215   -32.85687     9.59243
  augment  -236.68454  -233.40091  -223.55825     4.07319    -2.77870     1.54307
  Kinetic 15234.11760 15206.71865 15213.00045    12.69472    20.79105     0.02361
  Fock    -1034.83538 -1032.00402 -1033.32211   -12.05455    -8.00455    -2.33265
  -------------------------------------------------------------------------------------
  Total    1466.89950  1409.07608  1393.60775    93.89333    72.76855    39.55411
  in kB    1901.72033  1826.75680  1806.70332   121.72535    94.33872    51.27881
  external pressure =     1845.06 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
 -----------------------------------------------------------------------------------------------
   0.560E+02 0.455E+02 0.517E+02   -.121E+02 0.145E+02 0.651E+02   -.193E+01 -.286E+00 -.121E+00   -.432E+02 -.593E+02 -.116E+03
   -.125E+03 0.854E+02 -.360E+02   0.730E+02 -.737E+02 0.944E+02   0.940E+00 -.140E+00 0.966E+00   0.495E+02 -.160E+02 -.589E+02
   -.250E+03 0.452E+01 0.412E+02   0.198E+03 0.587E+02 -.109E+02   0.428E+01 0.592E-02 -.478E+00   0.491E+02 -.604E+02 -.302E+02
   0.134E+02 -.133E+01 0.101E+03   -.622E+02 0.283E+02 -.286E+02   0.212E+00 0.892E+00 -.450E+00   0.471E+02 -.295E+02 -.721E+02
   0.166E+03 0.631E+02 -.773E+02   -.115E+03 0.958E+01 0.201E+03   -.363E+01 -.889E+00 0.417E+01   -.491E+02 -.761E+02 -.122E+03
   0.766E+02 0.599E+02 -.549E+02   -.108E+03 -.118E+03 0.137E+03   -.164E+01 -.460E+01 0.189E+01   0.237E+02 0.581E+02 -.818E+02
   -.109E+03 -.206E+03 0.741E+02   0.859E+02 0.179E+03 -.437E+02   0.123E+01 0.306E+01 -.254E+01   0.270E+02 0.315E+02 -.321E+02
   0.126E+03 -.184E+02 0.124E+03   -.691E+02 0.107E+03 -.839E+02   -.298E+01 0.211E+01 0.131E+01   -.507E+02 -.892E+02 -.422E+02
   -.103E+03 0.174E+03 0.136E+02   0.238E+03 -.263E+03 0.664E+01   -.327E+02 0.398E+02 0.126E+02   -.742E+02 0.256E+02 -.239E+02
   -.942E+02 0.137E+02 -.888E+02   0.649E+01 -.802E+02 0.156E+03   -.282E+01 -.962E-01 0.148E+01   0.900E+02 0.633E+02 -.595E+02
   0.194E+01 0.651E+02 -.101E+03   0.141E+02 0.234E+02 0.582E+01   -.894E+00 -.524E+00 0.629E+00   -.181E+02 -.853E+02 0.955E+02
   -.104E+03 -.402E+02 0.856E+02   0.156E+02 0.947E+02 -.175E+03   -.127E+01 0.400E+01 -.277E+01   0.901E+02 -.559E+02 0.867E+02
   -.147E+03 0.836E+02 0.357E+02   0.133E+03 -.552E+02 -.579E+02   0.130E+01 -.483E+00 -.110E+01   0.119E+02 -.286E+02 0.246E+02
   0.269E+02 0.121E+01 -.111E+03   -.217E+02 -.276E+02 0.141E+03   -.955E+00 -.830E-02 0.257E+01   -.496E+01 0.255E+02 -.313E+02
   -.141E+03 -.523E+02 0.275E+02   0.161E+03 -.709E+01 0.443E+02   0.420E+01 0.488E+00 -.257E+00   -.193E+02 0.608E+02 -.727E+02
   0.118E+03 0.579E+01 -.163E+03   -.826E+02 0.164E+02 0.202E+03   -.225E+00 -.491E+00 0.547E+01   -.392E+02 -.218E+02 -.413E+02
   0.691E+03 -.673E+03 0.667E+02   -.331E+03 0.330E+03 -.527E+02   -.696E+01 0.641E+01 0.245E+00   -.363E+03 0.346E+03 -.230E+02
   0.559E+01 -.432E+02 0.130E+03   -.161E+02 -.215E+02 -.118E+03   0.739E+00 0.902E+00 -.897E+00   0.380E+01 0.634E+02 -.143E+02
   0.188E+03 0.920E+02 -.636E+02   -.207E+03 -.569E+02 -.384E+01   -.263E+01 -.812E+00 0.436E+00   0.213E+02 -.356E+02 0.681E+02
   0.232E+03 0.156E+02 -.241E+03   -.645E+02 0.105E+03 0.201E+02   -.892E+00 0.381E+01 -.109E+01   -.163E+03 -.126E+03 0.222E+03
   -.609E+02 -.110E+03 -.743E+02   0.519E+02 -.360E+02 -.742E+02   0.509E+01 0.393E+01 0.217E+01   0.741E+01 0.142E+03 0.145E+03
   -.198E+03 -.122E+03 -.473E+02   0.183E+03 0.774E+02 0.214E+02   0.126E+01 0.250E+01 0.226E+01   0.204E+02 0.414E+02 0.274E+02
   0.772E+02 0.115E+03 0.206E+02   -.598E+02 -.897E+02 -.439E+02   0.191E+01 0.157E+01 0.425E+01   -.168E+02 -.285E+02 0.197E+02
   -.756E+01 0.116E+03 0.432E+02   0.501E+02 -.317E+02 -.932E+02   0.167E+01 0.534E-01 -.262E+01   -.425E+02 -.874E+02 0.510E+02
   -.196E+03 -.228E+02 -.235E+02   0.164E+03 0.115E+00 -.203E+02   0.101E+01 0.680E+00 0.272E+01   0.369E+02 0.242E+02 0.415E+02
   0.192E+03 -.530E+02 -.127E+02   -.187E+03 0.357E+02 0.465E+02   -.401E+01 0.247E+01 0.132E+00   -.485E+01 0.160E+02 -.289E+02
   0.788E+02 -.602E+02 0.273E+02   -.672E+02 0.192E+02 -.588E+02   -.768E+00 0.464E+00 0.380E+00   -.153E+02 0.402E+02 0.331E+02
   0.924E+02 0.124E+03 -.765E+02   -.736E+02 -.182E+03 0.400E+00   0.201E+00 -.518E+01 -.115E+01   -.192E+02 0.615E+02 0.790E+02
   0.189E+03 -.176E+02 0.363E+02   -.218E+03 0.628E+02 -.713E+02   -.580E+01 0.299E+01 -.180E+01   0.328E+02 -.481E+02 0.326E+02
   -.437E+02 0.292E+02 -.476E+02   0.773E+02 -.577E+02 0.135E+02   0.416E+01 -.328E+01 0.140E+01   -.377E+02 0.332E+02 0.293E+02
   -.796E+02 -.103E+03 -.679E+02   0.112E+03 0.256E+02 0.350E+02   0.403E+01 -.622E+00 0.129E+00   -.377E+02 0.821E+02 0.321E+02
   0.381E+02 -.710E+02 0.112E+03   -.695E+02 0.223E+02 -.131E+03   -.862E+00 0.179E+00 -.359E-01   0.315E+02 0.527E+02 0.165E+02
   0.603E+01 0.317E+02 0.590E+02   -.364E+02 -.408E+02 -.707E+02   0.157E+01 0.830E-01 -.513E+00   0.272E+02 0.921E+01 0.108E+02
   -.268E+02 0.500E+02 -.136E+02   0.426E+02 -.670E+02 0.131E+02   -.524E+01 -.256E+01 -.208E+01   -.785E+01 0.189E+02 0.490E+01
   0.390E+02 0.569E+02 -.157E+02   -.153E+02 -.659E+02 -.162E+02   -.376E+01 0.270E+01 -.434E+00   -.194E+02 0.286E+01 0.342E+02
   -.414E+02 0.780E+02 0.589E+02   0.878E+01 -.160E+03 -.639E+02   -.283E+01 0.862E+01 0.409E+00   0.328E+02 0.698E+02 0.140E+01
   -.229E+02 0.699E+01 0.204E+02   0.162E+02 -.450E+01 -.288E+02   -.908E+00 0.184E+01 0.786E-01   0.728E+01 -.449E+01 0.801E+01
   0.115E+03 0.246E+02 0.514E+02   -.789E+02 0.185E+02 -.917E+02   -.228E+01 0.981E+00 0.749E+00   -.352E+02 -.451E+02 0.364E+02
   -.658E+01 0.854E+02 0.694E+02   -.316E+02 -.910E+02 -.135E+03   0.497E+00 0.513E+01 0.275E+00   0.332E+02 -.373E+01 0.605E+02
   -.822E+02 -.302E+02 0.245E+02   0.683E+02 0.835E+01 -.472E+02   -.132E+01 -.131E+01 0.786E+00   0.176E+02 0.247E+02 0.223E+02
   0.741E+02 -.517E+02 -.149E+03   -.108E+03 0.268E+02 0.970E+02   0.281E+01 0.716E+00 -.852E+01   0.319E+02 0.282E+02 0.680E+02
   -.144E+02 0.821E+02 0.882E+01   0.400E+01 -.764E+02 -.198E+02   0.310E+00 -.569E+01 0.139E+01   0.970E+01 -.337E+01 0.690E+01
   0.290E+02 -.135E+02 0.169E+02   -.198E+02 -.157E+02 -.813E+01   0.484E+01 -.359E+01 0.399E+01   -.152E+02 0.335E+02 -.161E+02
   -.208E+02 -.140E+03 0.321E+02   0.714E+02 0.136E+03 0.574E+01   -.320E+01 -.716E+01 -.228E+01   -.459E+02 0.137E+02 -.397E+02
   -.724E+02 0.448E+02 0.553E+02   0.777E+02 -.359E+02 -.735E+02   0.289E+01 0.137E+01 0.161E+01   -.155E+01 -.103E+02 0.161E+02
   -.571E+02 -.538E+01 -.710E+01   -.182E+02 0.121E+03 -.117E+02   0.735E+01 -.460E+01 0.526E+01   0.674E+02 -.111E+03 0.173E+02
   0.601E+02 0.183E+02 -.440E+01   -.467E+02 -.692E+02 -.353E+02   0.807E+01 -.548E+01 0.332E+01   -.221E+02 0.539E+02 0.359E+02
   -.245E+02 0.338E+02 -.157E+01   0.347E+02 -.406E+02 -.173E+02   0.199E+01 0.231E+00 -.136E+01   -.147E+02 0.549E+01 0.168E+02
   -.487E+02 0.349E+02 -.470E+02   0.374E+02 -.148E+02 0.236E+02   -.669E+01 -.803E+00 -.613E+00   0.189E+02 -.206E+02 0.270E+02
   -.155E+02 -.104E+03 -.106E+02   0.427E+02 0.133E+03 0.406E+02   -.736E+01 -.445E+01 -.229E+01   -.169E+02 -.196E+02 -.293E+02
   -.387E+02 -.867E+02 0.249E+02   0.305E+02 0.657E+02 -.370E+02   -.161E+01 -.177E+01 0.496E+01   0.105E+02 0.248E+02 0.419E+01
   0.640E+02 -.297E+02 0.923E+01   -.880E+02 0.350E+02 0.709E+01   0.168E+01 0.132E+01 -.183E+01   0.243E+02 -.643E+01 -.181E+02
   -.359E+02 0.138E+03 -.243E+02   -.236E+02 -.651E+02 0.471E+02   -.451E+01 0.529E+01 0.496E+01   0.736E+02 -.884E+02 -.257E+02
   -.998E+02 0.491E+02 0.942E+02   -.389E+01 -.923E+02 0.305E+02   0.860E+01 0.108E+02 -.674E+01   0.981E+02 0.326E+02 -.120E+03
   -.654E+02 -.782E+02 -.253E+01   0.617E+02 0.697E+02 0.298E+02   -.297E+01 -.597E+01 -.104E+01   0.960E+01 0.163E+02 -.265E+02
   0.604E+02 -.760E+02 0.328E+02   -.597E+02 0.852E+02 -.207E+01   0.511E+00 -.585E+01 0.327E+01   -.225E+01 0.303E+00 -.351E+02
   0.506E+02 0.151E+03 -.537E+02   0.724E+01 -.689E+02 -.530E+02   -.210E+01 0.501E+01 0.262E+01   -.624E+02 -.967E+02 0.108E+03
   0.946E+02 -.513E+02 -.179E+02   -.399E+02 0.503E+00 0.696E+02   -.107E+01 -.137E+01 -.466E+01   -.626E+02 0.605E+02 -.507E+02
   -.343E+02 -.234E+01 -.965E+01   0.331E+02 0.160E+02 0.176E+02   -.417E+01 0.157E+01 -.173E+01   0.261E+01 -.150E+02 -.805E+01
   0.734E+02 -.279E+02 0.127E+02   -.588E+02 -.287E+02 0.133E+02   0.468E+01 0.228E+01 0.142E+01   -.177E+02 0.580E+02 -.284E+02
   -.658E+01 0.603E+02 0.309E+02   -.616E+01 -.472E+02 -.856E+01   0.158E+01 0.279E+01 0.435E+01   0.909E+01 -.161E+02 -.253E+02
   0.116E+03 0.299E+02 0.366E+02   -.130E+03 -.223E+02 -.661E+01   0.693E+00 0.252E+01 -.170E+01   0.852E+01 -.114E+02 -.296E+02
   0.282E+02 0.786E+01 0.632E+02   0.159E+02 0.808E+02 0.344E+02   -.548E+01 -.393E+01 0.143E+01   -.399E+02 -.849E+02 -.100E+03
   -.801E+02 -.616E+02 0.644E+01   0.347E+02 0.127E+03 0.732E+02   0.394E+01 -.920E+01 -.722E+01   0.426E+02 -.548E+02 -.721E+02
   0.571E+01 -.756E+01 -.116E+02   -.145E+02 -.693E+00 0.456E+02   -.373E+01 0.340E+01 -.142E+01   0.115E+02 0.552E+01 -.326E+02
   0.105E+02 0.956E+01 0.549E+01   -.296E+02 0.145E+02 -.121E+02   -.103E+01 -.294E+01 0.261E+01   0.192E+02 -.217E+02 0.439E+01
   -.699E+02 0.710E+02 0.650E+02   0.905E+02 -.499E+02 -.268E+02   -.568E+00 0.166E+00 0.178E+01   -.130E+02 -.247E+02 -.437E+02
   0.952E+02 -.793E+02 0.325E+03   -.184E+02 0.139E+02 -.134E+03   -.741E+00 -.892E+00 0.120E+02   -.771E+02 0.660E+02 -.223E+03
   0.385E+02 -.841E+02 -.980E+02   -.676E+02 0.506E+02 0.140E+03   0.757E+01 -.626E+01 -.698E+01   0.164E+02 0.381E+02 -.264E+02
   0.145E+02 0.446E+02 -.468E+02   -.259E+02 -.361E+02 0.723E+02   0.368E+01 0.760E+00 0.166E+00   0.775E+01 -.101E+02 -.244E+02
   -.319E+02 0.152E+03 0.291E+01   0.810E+02 -.142E+02 -.804E+02   -.158E+01 0.816E+01 0.273E+01   -.450E+02 -.151E+03 0.749E+02
   -.397E+03 -.497E+02 -.761E+02   0.163E+03 -.295E+01 0.583E+02   -.207E+02 -.223E+01 0.522E+01   0.257E+03 0.535E+02 0.159E+02
   -.429E+02 -.223E+02 0.913E+01   0.306E+02 0.777E+00 -.115E+02   -.102E+01 0.187E+00 -.161E+01   0.136E+02 0.217E+02 0.352E+01
   0.495E+01 0.310E+02 -.622E+02   -.152E+02 0.124E+02 0.199E+02   0.107E+02 0.329E+01 -.479E+01   -.249E+01 -.487E+02 0.487E+02
   -.102E+03 0.227E+02 0.216E+02   0.876E+02 -.268E+02 -.530E+02   -.267E+01 -.125E+01 0.572E+01   0.191E+02 0.418E+01 0.253E+02
   -.876E+02 -.455E+02 -.535E+02   0.737E+02 0.657E+02 0.580E+02   0.227E+01 -.442E+01 -.468E+01   0.165E+02 -.135E+02 0.227E+01
   -.410E+02 0.115E+03 -.887E+02   0.669E+02 -.145E+03 0.121E+03   -.763E+01 0.101E+02 -.529E+01   -.175E+02 0.187E+02 -.261E+02
   -.377E+02 0.901E+02 0.319E+02   0.547E+02 -.781E+02 0.757E+01   -.330E+01 0.103E+01 0.293E+01   -.131E+02 -.154E+02 -.422E+02
   0.908E+02 -.519E+02 -.168E+02   -.545E+02 0.389E+02 0.109E+02   0.437E+01 0.135E+01 -.925E+00   -.437E+02 0.111E+02 0.957E+01
   0.894E+02 -.394E+02 0.522E+02   -.657E+02 -.178E+02 -.537E+02   0.707E+01 -.445E+01 0.372E+01   -.294E+02 0.685E+02 -.126E+01
   -.560E+02 0.129E+02 0.262E+02   0.554E+02 0.115E+02 -.422E+02   0.822E+00 -.449E+01 0.238E+01   -.247E+01 -.210E+02 0.136E+02
   0.114E+02 0.670E+02 -.489E+02   -.291E+02 -.147E+02 -.164E+02   -.238E+01 0.349E+01 -.424E+01   0.241E+02 -.601E+02 0.705E+02
   0.647E+02 -.347E+02 -.137E+03   -.235E+02 0.452E+02 0.409E+02   0.655E+01 0.208E+01 -.441E+01   -.476E+02 -.118E+02 0.106E+03
   -.379E+02 -.644E+02 -.915E+01   0.198E+02 0.278E+02 -.187E+02   -.600E+01 -.249E+01 -.159E+01   0.221E+02 0.395E+02 0.296E+02
   -.392E+02 -.229E+02 0.163E+02   0.232E+02 0.214E+02 -.414E+02   -.256E+01 0.355E+01 0.129E+01   0.201E+02 -.261E+01 0.244E+02
   0.345E+02 0.150E+03 0.289E+02   0.318E+02 -.580E+02 0.563E+02   -.245E+01 0.177E+01 -.114E+01   -.679E+02 -.105E+03 -.905E+02
   -.919E+02 0.501E+01 -.706E+02   0.870E+02 0.999E+01 0.740E+02   -.518E+01 -.336E+00 -.137E+01   0.128E+02 -.113E+02 0.278E+00
   -.525E+02 -.608E+02 0.129E+02   0.412E+02 0.363E+02 -.214E+02   -.849E+00 0.321E+01 0.383E+01   0.153E+02 0.241E+02 0.257E+01
   0.157E+03 0.343E+01 0.533E+02   -.157E+03 0.176E+01 -.772E+02   0.983E+00 0.135E+01 0.278E+01   -.665E+01 -.442E+01 0.187E+02
   0.838E+02 -.736E+02 0.511E+02   -.728E+02 0.433E+02 -.844E+02   0.192E+01 -.195E+01 0.250E+01   -.165E+02 0.376E+02 0.298E+02
   0.975E+01 -.131E+03 -.975E+02   0.328E+02 0.798E+02 0.364E+02   -.362E+00 -.237E+01 -.564E+01   -.427E+02 0.630E+02 0.717E+02
   0.345E+02 -.483E+01 -.121E+02   -.287E+02 0.111E+02 0.120E+02   0.336E+01 -.834E+00 0.973E+00   -.718E+01 -.580E+01 -.101E+01
   0.692E+02 -.389E+02 -.373E+02   -.598E+02 0.640E+01 0.525E+02   0.645E+00 -.265E+01 -.252E+01   -.124E+02 0.363E+02 -.134E+02
   -.701E+02 0.914E+02 0.121E+02   0.883E+02 -.894E+02 -.362E+01   -.676E-01 0.433E+00 0.106E+01   -.168E+02 -.547E+01 -.122E+02
   -.582E+02 -.616E+02 0.831E+02   0.126E+02 0.162E+02 -.285E+02   0.836E+00 0.296E+01 0.406E+01   0.513E+02 0.471E+02 -.658E+02
 -----------------------------------------------------------------------------------------------
   0.327E+03 -.281E+03 -.133E+02   0.625E-12 -.163E-12 0.767E-12   -.542E+02 0.581E+02 0.369E+02   -.249E+03 0.202E+03 -.438E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.43914      0.22918     10.69572        -2.639073      0.577765      0.586360
      8.08150      2.99444     10.69603        -1.450986     -4.115332      0.925936
      7.89717      0.06217      2.50962         2.932823      3.140987     -0.487237
      0.06729      0.17269     10.43927        -1.664408     -1.223686     -0.593684
      2.62346      2.86196     10.38752        -3.095731     -4.674972      6.694035
      5.78522      5.50009     10.64559       -10.205960     -5.950686      2.764234
      7.93158      7.78569     10.63585         4.922910      9.139518     -4.753665
      2.69925     10.65266      2.54913         2.474546      2.152787      0.411512
      4.69497      3.35355      3.35355        37.638725    -29.631000      8.282927
      8.12014      5.38868      2.25034        -1.903537     -3.261431     10.261899
      5.45623     10.46055      5.21622        -3.647527      2.949430      1.995640
      7.85789      2.39236      5.47902         0.097628      4.284007     -6.371290
      7.99607      0.03914      7.89848        -1.123700     -0.806243      0.817441
      0.14625      5.43521     10.72294        -1.173611     -0.600147      2.154960
      2.59866      7.98872      0.10588         6.794387      2.500763     -1.135768
      0.29747      2.53732      2.46029        -4.726501      0.176227      5.763919
      3.35355      4.69497      3.35355        -9.347485      9.905348     -8.948746
      5.46558      7.96179      2.99303        -6.010685      0.192347     -3.321100
      0.15579      0.09106      5.34023        -1.636843     -1.405796      1.522337
      2.92776      2.44802      5.29326         2.351692     -0.121218     -0.223206
      5.15848      5.45045      5.68223         4.795330      0.964691      0.118984
      7.66098      8.07845      5.03801         7.761446      0.699230      4.905248
      2.90550      0.09879      8.26625         2.322045     -1.381433      1.080557
      5.20391      2.78129      8.17291         1.248605     -3.468916     -2.487409
      7.90317      5.27650      7.77401         5.303019      3.148527      1.678579
      0.31417      7.98740      2.37158        -4.972664      2.205281      4.907079
      0.36552      5.60341      5.16995        -5.262533      0.104913      2.173901
      2.63899      8.44561      5.50197        -0.248031     -3.440845      1.905707
      0.04382      2.81269      7.99476        -3.436473      1.338710     -4.843061
      2.65864      5.51502      8.33190         0.802101      0.793302     -2.753793
      5.34315      7.98608      8.08528        -0.680700      4.359940     -0.483822
      0.09793      8.00716      8.26232        -0.900008      4.223618     -2.354010
      9.31733      4.30658      4.42381        -1.623536      0.493107     -1.288455
      1.10344      7.14437      3.96946         1.742876     -0.825224      2.197008
      1.42050      4.50259      6.57389        -0.357131     -2.830465      1.999018
      6.84609      6.52834      4.15160        -3.380100     -2.308230     -2.953090
      9.50053      9.40248      4.04259        -0.781317      0.356738     -0.060046
      1.65261      1.12328      4.40171        -2.081972     -0.577234     -2.919089
      6.74884      4.09470      6.83544        -4.751758     -3.265185     -4.242241
      9.20186      6.96787      6.72631         1.839803      1.655049      0.496198
      1.30133      9.42373      6.62391         0.814205      4.607672      6.237771
      9.36562      4.44821      9.45030        -0.705349     -4.064111     -2.395249
      1.37215      6.89719      9.60714        -0.694860      0.466744     -2.605738
      1.45972      3.84016      1.53458         0.722972      1.937111     -4.268869
      3.71437      9.28260      3.89524         6.881444      0.509831     -0.044728
      6.50161      1.14435      3.60324         0.312219     -0.617811      4.747340
      3.87228      7.06895      6.95632         0.175839     -3.115673      0.187714
      6.65970      9.53363      6.95787        -2.482455     -0.873320     -3.485752
      9.49270      1.54898      6.28081        -0.480610     -1.170204      3.062226
      3.98781      3.86307      9.52356         1.622118      4.789609     -1.823730
      6.62605      6.40550      9.08155         0.069319      1.965207     -2.052980
      9.67765      9.10010      9.58353         1.921611      0.715338     -3.775401
      1.31184      1.55899      8.80965         9.027599     -9.256230      2.794348
      6.50423      4.03869      1.48873         4.138306      2.004517     -3.553420
      9.27262      6.83309      1.52485         2.136330      1.275184     -0.239992
      1.53422      9.26641      1.32839        -1.317990      3.123434     -0.511288
      4.24539      1.49884      6.90685        -7.467099     -9.109940      4.887687
      4.33873      9.29182      9.38347        -9.763291      8.568589     -4.291483
      7.00245      1.48255      9.39337        -3.765552      0.701687     -1.973439
      4.13875      6.60130      1.62648         1.940183      4.256537     -0.532793
      6.90631      9.49371      1.18176        -2.158970      0.507170      2.197364
      9.62563      1.47387      1.32882        -4.664346     -0.717402     -1.442302
      3.85398      1.28717      1.30970        -2.461700     -0.473067     -0.889147
      6.44096      1.37000      1.29504         1.464035     -0.023808     -0.574183
      9.68618      4.00893      1.59191        -1.880040      1.442902     -0.016218
      9.44187      1.52047      3.84068        -1.457294     -0.840064      0.941118
      0.98838      1.43522      1.06933         6.775177     -3.174292     -3.261904
      4.20289      3.84798      1.43566        -1.587256      0.079140    -18.114200
      6.61389      6.99552      1.04818        -4.464439     -2.386468      8.082837
      9.45714      9.75280      1.00780         0.271660     -0.522872      1.480036
      3.91356      1.02718      4.25541         2.092142     -3.686247      0.868473
      6.62031      3.78034      3.54910        -0.918845     -1.337164      4.516440
      9.29296      6.72203      4.07323        -0.174262      0.718014     -0.543497
      6.53657      1.26608      6.45660        -0.827153     -1.318452      1.083874
      9.17752      4.26074      6.47299         1.347690     -1.077698      0.488704
      9.15485      1.12305      8.96571         4.983188      1.882837      1.603303
      1.54285      6.58101      1.32775        -0.622603      0.695629      0.798216
      4.10737      9.64136      1.19821        -0.315377     -2.036301      0.825238
      1.12188      3.72444      4.09368        -2.783753     -0.234736      2.859046
      3.95154      6.79566      4.31589         2.092626      6.459362      1.686413
      6.83278      9.58996      3.85419        -2.507268     -1.583549      0.526996
      1.34137      1.68253      6.69357         3.473920     -3.589977      0.620892
      3.84268      3.94780      6.40435         0.793391      1.272619      4.809606
      6.82890      6.80869      6.60526        -3.236795      0.329584      0.140905
      9.30983      9.15425      6.76131         0.787819      0.241557      0.863736
      3.91676      1.54074      9.47135        -4.971661    -11.248941     -6.829488
      6.46460      3.83022      9.11203         1.627591      3.571931      2.251577
      9.14970      6.47796      9.33052         2.726553      3.461116     -1.269123
      1.63350      9.40340      4.10724        -5.315884      2.591636     -1.853611
      1.51204      6.62776      7.03088        -3.602633      5.365801     -0.540586
      3.98754      9.24166      6.76094        -0.962762      9.772524      4.492600
      1.10734      4.11931      9.24157         2.269552     -0.242666      0.182958
      4.28307      6.69305      9.70159        -2.635492      1.033636     -0.921084
      6.56483      9.94405      9.40565         1.023180     -2.832688     -2.328662
      1.45581      9.49919      9.50414         6.809404      5.712520     -6.522320
 -----------------------------------------------------------------------------------
    total drift:                               28.781831    -24.154483    -16.706161


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1068.23802540 eV

  energy  without entropy=    -1068.23791316  energy(sigma->0) =    -1068.23796928



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


    POTLOK:  cpu time      4.0972: real time      4.0992


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




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


    WAVPRE:  cpu time      0.0323: real time      0.0357
    FEWALD:  cpu time      0.0057: real time      0.0058

 real space projection operators:
  total allocation   :      64567.31 KBytes
  max/ min on nodes  :       4887.25       3628.44

    ORTHCH:  cpu time      0.2138: real time      0.2139
     LOOP+:  cpu time   1214.1749: real time   1215.4398


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




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


    POTLOK:  cpu time      0.2666: real time      0.2666
    SETDIJ:  cpu time      3.8556: real time      3.8578
     EDDAV:  cpu time     26.4064: real time     26.4256
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0823: real time      0.0823
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.6132: real time     30.6346

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) : 0.1692055E+04  (-0.3556162E+04)
 number of electron     761.9992222 magnetization      -0.0002872
 augmentation part       37.8691312 magnetization      -0.9495072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12404.84859568
  -exchange      EXHF   =      1999.38922460
  -V(xc)+E(xc)   XCENC  =      1534.07265366
  PAW double counting   =     68325.77361261   -67883.59088778
  entropy T*S    EENTRO =        -0.06835530
  eigenvalues    EBANDS =     -3712.17416977
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       558.13701900 eV

  energy without entropy =      558.20537430  energy(sigma->0) =      558.17119665
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2829: real time      0.2960
    SETDIJ:  cpu time      3.8238: real time      3.8259
     EDDAV:  cpu time     28.3326: real time     28.3525
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.5250: real time     32.5600

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.1214667E+04  (-0.1994594E+04)
 number of electron     761.9995327 magnetization       0.0001720
 augmentation part       29.3581008 magnetization      -0.1885281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -11950.67310982
  -exchange      EXHF   =      1833.40867028
  -V(xc)+E(xc)   XCENC  =      1492.48409994
  PAW double counting   =     71884.29817949   -71576.00806118
  entropy T*S    EENTRO =        -0.00169717
  eigenvalues    EBANDS =     -5039.62177028
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -656.53015210 eV

  energy without entropy =     -656.52845494  energy(sigma->0) =     -656.52930352
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2820: real time      0.2999
    SETDIJ:  cpu time      3.8046: real time      3.8063
     EDDAV:  cpu time     26.5111: real time     26.5308
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      0.0813: real time      0.0813
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.6853: real time     30.7246

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.3740089E+03  (-0.1943315E+04)
 number of electron     761.9997190 magnetization      -0.0001033
 augmentation part       18.5902897 magnetization      -0.2937132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12568.92015613
  -exchange      EXHF   =      1994.52372746
  -V(xc)+E(xc)   XCENC  =      1506.64897064
  PAW double counting   =     78220.13766497   -78075.37391749
  entropy T*S    EENTRO =        -0.07683873
  eigenvalues    EBANDS =     -4807.06208020
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1030.53909285 eV

  energy without entropy =    -1030.46225412  energy(sigma->0) =    -1030.50067348
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2801: real time      0.2970
    SETDIJ:  cpu time      3.8670: real time      3.8691
     EDDAV:  cpu time     28.3822: real time     28.4032
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0786: real time      0.0787
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.6102: real time     32.6502

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.1360832E+03  (-0.6261472E+03)
 number of electron     761.9998307 magnetization       0.0000617
 augmentation part        5.0320889 magnetization      -0.0368001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12520.77876759
  -exchange      EXHF   =      2000.31600235
  -V(xc)+E(xc)   XCENC  =      1515.46312826
  PAW double counting   =     78443.53309850   -78129.99819476
  entropy T*S    EENTRO =        -0.00765260
  eigenvalues    EBANDS =     -4902.56709226
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -894.45594144 eV

  energy without entropy =     -894.44828885  energy(sigma->0) =     -894.45211515
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2819: real time      0.2958
    SETDIJ:  cpu time      3.8168: real time      3.8188
     EDDAV:  cpu time     27.2902: real time     27.3110
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.4690: real time     31.5057

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.1004506E+03  (-0.4478023E+03)
 number of electron     761.9998976 magnetization      -0.0000372
 augmentation part        1.4121954 magnetization      -0.6634077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12747.67598351
  -exchange      EXHF   =      2081.79387946
  -V(xc)+E(xc)   XCENC  =      1536.64456149
  PAW double counting   =     80029.61073004   -79626.28514383
  entropy T*S    EENTRO =        -0.00050974
  eigenvalues    EBANDS =     -4767.67644270
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -794.00537215 eV

  energy without entropy =     -794.00486241  energy(sigma->0) =     -794.00511728
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2803: real time      0.2958
    SETDIJ:  cpu time      3.8149: real time      3.8163
     EDDAV:  cpu time     26.9147: real time     26.9358
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      0.0981: real time      0.0981
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     31.1147: real time     31.1527

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.1650103E+02  (-0.2899275E+03)
 number of electron     761.9999378 magnetization       0.0000221
 augmentation part        5.2598271 magnetization      -0.2614303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -13060.03076141
  -exchange      EXHF   =      2085.70120457
  -V(xc)+E(xc)   XCENC  =      1550.69720711
  PAW double counting   =     84242.07702076   -83777.63494669
  entropy T*S    EENTRO =        -0.00054011
  eigenvalues    EBANDS =     -4550.89912195
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -810.50640106 eV

  energy without entropy =     -810.50586096  energy(sigma->0) =     -810.50613101
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3253: real time      0.3406
    SETDIJ:  cpu time      3.7984: real time      3.7999
     EDDAV:  cpu time     27.0099: real time     27.0302
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0799: real time      0.0799
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2160: real time     31.2530

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.1005876E+03  (-0.8108842E+03)
 number of electron     761.9999620 magnetization      -0.0000135
 augmentation part        5.3833373 magnetization      -0.6033293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12997.41754853
  -exchange      EXHF   =      2047.26969445
  -V(xc)+E(xc)   XCENC  =      1548.73672462
  PAW double counting   =     88647.66307787   -88192.51683209
  entropy T*S    EENTRO =        -0.03975032
  eigenvalues    EBANDS =     -4664.37289757
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -911.09399492 eV

  energy without entropy =     -911.05424460  energy(sigma->0) =     -911.07411976
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2788: real time      0.2953
    SETDIJ:  cpu time      3.8386: real time      3.8404
     EDDAV:  cpu time     27.4382: real time     27.4562
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.6408: real time     31.6772

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1236691E+03  (-0.2070513E+03)
 number of electron     761.9999764 magnetization       0.0000080
 augmentation part       -7.1967687 magnetization      -0.9222388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12960.73905379
  -exchange      EXHF   =      2024.89307632
  -V(xc)+E(xc)   XCENC  =      1540.64055406
  PAW double counting   =     92283.83527230   -91783.29351528
  entropy T*S    EENTRO =        -0.03354975
  eigenvalues    EBANDS =     -4592.31121580
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -787.42489531 eV

  energy without entropy =     -787.39134555  energy(sigma->0) =     -787.40812043
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2789: real time      0.2956
    SETDIJ:  cpu time      3.8174: real time      3.8187
     EDDAV:  cpu time     27.6864: real time     27.7063
       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     31.8638: real time     31.9016

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.6579036E+01  (-0.9959458E+02)
 number of electron     761.9999849 magnetization      -0.0000049
 augmentation part      -10.5823806 magnetization      -0.5781983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12906.18874189
  -exchange      EXHF   =      2062.96450606
  -V(xc)+E(xc)   XCENC  =      1541.82044693
  PAW double counting   =     95111.17475193   -94550.15914508
  entropy T*S    EENTRO =        -0.04649018
  eigenvalues    EBANDS =     -4739.99472403
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -780.84585962 eV

  energy without entropy =     -780.79936943  energy(sigma->0) =     -780.82261453
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2791: real time      0.2949
    SETDIJ:  cpu time      3.7369: real time      3.7383
     EDDAV:  cpu time     28.1009: real time     28.1208
       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     32.1975: real time     32.2345

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.1492817E+02  (-0.7108552E+02)
 number of electron     761.9999901 magnetization       0.0000029
 augmentation part       -5.0611027 magnetization      -0.0414926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12938.51361840
  -exchange      EXHF   =      2087.48411421
  -V(xc)+E(xc)   XCENC  =      1547.34616419
  PAW double counting   =     98198.47194612   -97594.34412278
  entropy T*S    EENTRO =        -0.01563453
  eigenvalues    EBANDS =     -4795.78641626
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -795.77403080 eV

  energy without entropy =     -795.75839628  energy(sigma->0) =     -795.76621354
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2951: real time      0.2961
    SETDIJ:  cpu time      3.7649: real time      3.7668
     EDDAV:  cpu time     26.7799: real time     26.7997
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1046: real time      0.1046
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9473: real time     30.9700

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.1623776E+03  (-0.7610863E+03)
 number of electron     761.9999933 magnetization      -0.0000019
 augmentation part        2.2450792 magnetization      -0.6073838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12897.28514807
  -exchange      EXHF   =      2065.69632681
  -V(xc)+E(xc)   XCENC  =      1546.70954780
  PAW double counting   =    100959.94514584  -100398.93621661
  entropy T*S    EENTRO =        -0.05839217
  eigenvalues    EBANDS =     -4933.80646220
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -958.15166196 eV

  energy without entropy =     -958.09326979  energy(sigma->0) =     -958.12246587
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3052: real time      0.3171
    SETDIJ:  cpu time      3.8286: real time      3.8303
     EDDAV:  cpu time     27.5205: real time     27.5393
       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      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.7342: real time     31.7666

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1524148E+03  (-0.1848883E+03)
 number of electron     761.9999951 magnetization       0.0000010
 augmentation part       -9.5610876 magnetization      -0.1405401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12972.14142616
  -exchange      EXHF   =      2026.12134873
  -V(xc)+E(xc)   XCENC  =      1537.40307641
  PAW double counting   =    101689.89885261  -101110.49869867
  entropy T*S    EENTRO =        -0.00962576
  eigenvalues    EBANDS =     -4676.09391533
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -805.73685153 eV

  energy without entropy =     -805.72722577  energy(sigma->0) =     -805.73203865
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2796: real time      0.2960
    SETDIJ:  cpu time      3.8251: real time      3.8266
     EDDAV:  cpu time     27.0146: real time     27.0334
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0799: real time      0.0799
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2015: real time     31.2383

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1063971E+02  (-0.1546885E+03)
 number of electron     761.9999961 magnetization      -0.0000007
 augmentation part      -12.1112591 magnetization      -0.4694135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12924.75066563
  -exchange      EXHF   =      2075.28323910
  -V(xc)+E(xc)   XCENC  =      1541.45159629
  PAW double counting   =    101865.30403579  -101259.01218825
  entropy T*S    EENTRO =        -0.02062146
  eigenvalues    EBANDS =     -4792.93607360
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -795.09714112 eV

  energy without entropy =     -795.07651965  energy(sigma->0) =     -795.08683039
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2833: real time      0.2947
    SETDIJ:  cpu time      3.7409: real time      3.7428
     EDDAV:  cpu time     28.0343: real time     28.0556
       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     32.1388: real time     32.1735

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.1083768E+02  (-0.5323488E+02)
 number of electron     761.9999968 magnetization       0.0000004
 augmentation part       -5.5747231 magnetization      -0.1559609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12988.37154315
  -exchange      EXHF   =      2092.42866870
  -V(xc)+E(xc)   XCENC  =      1548.13622780
  PAW double counting   =    100980.04963505  -100343.69239907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4794.06894511
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -805.93481914 eV

  energy without entropy =     -805.93481914  energy(sigma->0) =     -805.93481914
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2801: real time      0.2958
    SETDIJ:  cpu time      3.8005: real time      3.8025
     EDDAV:  cpu time     26.8459: real time     26.8664
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.0812: real time      0.0812
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0142: real time     31.0524

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.1877538E+03  (-0.8733261E+03)
 number of electron     761.9999973 magnetization      -0.0000004
 augmentation part        3.0188776 magnetization       0.0489514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12924.87324504
  -exchange      EXHF   =      2076.68603022
  -V(xc)+E(xc)   XCENC  =      1549.29674992
  PAW double counting   =     99857.08177997   -99289.62166539
  entropy T*S    EENTRO =        -0.05038035
  eigenvalues    EBANDS =     -4961.79139341
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -993.68858742 eV

  energy without entropy =     -993.63820707  energy(sigma->0) =     -993.66339725
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2808: real time      0.2945
    SETDIJ:  cpu time      3.8357: real time      3.8377
     EDDAV:  cpu time     27.0686: real time     27.0884
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.0806: real time      0.0806
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.2719: real time     31.3074

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.1981357E+03  (-0.1364123E+03)
 number of electron     761.9999975 magnetization       0.0000001
 augmentation part       -9.7826396 magnetization      -0.7776292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -13042.89047719
  -exchange      EXHF   =      2026.64823600
  -V(xc)+E(xc)   XCENC  =      1539.91773393
  PAW double counting   =     98799.32825385   -98207.95131027
  entropy T*S    EENTRO =        -0.00229149
  eigenvalues    EBANDS =     -4610.18653406
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -795.55285259 eV

  energy without entropy =     -795.55056110  energy(sigma->0) =     -795.55170685
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3273: real time      0.3418
    SETDIJ:  cpu time      3.8514: real time      3.8535
     EDDAV:  cpu time     27.2369: real time     27.2564
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0789: real time      0.0799
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4968: real time     31.5338

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.5820358E+01  (-0.2089421E+03)
 number of electron     761.9999975 magnetization      -0.0000000
 augmentation part      -11.1154390 magnetization      -0.9885932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12912.01996013
  -exchange      EXHF   =      2069.59905655
  -V(xc)+E(xc)   XCENC  =      1540.70089204
  PAW double counting   =     98614.55916077   -98013.07301829
  entropy T*S    EENTRO =        -0.12924772
  eigenvalues    EBANDS =     -4788.95291492
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -789.73249506 eV

  energy without entropy =     -789.60324734  energy(sigma->0) =     -789.66787120
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2950: real time      0.2951
    SETDIJ:  cpu time      3.7351: real time      3.7368
     EDDAV:  cpu time     28.0647: real time     28.0842
       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     32.1748: real time     32.1961

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.2498367E+02  (-0.8599235E+02)
 number of electron     761.9999977 magnetization       0.0000001
 augmentation part       -3.7086796 magnetization      -0.2779721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12941.05582535
  -exchange      EXHF   =      2088.67850710
  -V(xc)+E(xc)   XCENC  =      1546.82552892
  PAW double counting   =     97140.23792714   -96517.37842805
  entropy T*S    EENTRO =        -0.00050198
  eigenvalues    EBANDS =     -4831.60690683
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -814.71616240 eV

  energy without entropy =     -814.71566042  energy(sigma->0) =     -814.71591141
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2787: real time      0.2959
    SETDIJ:  cpu time      3.7845: real time      3.7862
     EDDAV:  cpu time     26.6655: real time     26.6828
       DOS:  cpu time      0.0017: 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     30.8108: real time     30.8471

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.1656474E+03  (-0.8690768E+03)
 number of electron     761.9999980 magnetization      -0.0000001
 augmentation part        2.9646352 magnetization      -0.2116399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12943.51732942
  -exchange      EXHF   =      2067.57705031
  -V(xc)+E(xc)   XCENC  =      1547.25425987
  PAW double counting   =     96975.95890772   -96418.23151550
  entropy T*S    EENTRO =        -0.08513814
  eigenvalues    EBANDS =     -4908.90330324
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -980.36353176 eV

  energy without entropy =     -980.27839362  energy(sigma->0) =     -980.32096269
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2781: real time      0.2951
    SETDIJ:  cpu time      3.8619: real time      3.8637
     EDDAV:  cpu time     27.4817: real time     27.5004
       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     31.7024: real time     31.7399

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.1869343E+03  (-0.1369408E+03)
 number of electron     761.9999979 magnetization       0.0000001
 augmentation part      -10.2226314 magnetization      -0.5176910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12986.81323610
  -exchange      EXHF   =      2021.55079286
  -V(xc)+E(xc)   XCENC  =      1537.65691811
  PAW double counting   =     96683.23005683   -96108.02157950
  entropy T*S    EENTRO =        -0.00642907
  eigenvalues    EBANDS =     -4640.60933907
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -793.42927930 eV

  energy without entropy =     -793.42285023  energy(sigma->0) =     -793.42606477
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2792: real time      0.2950
    SETDIJ:  cpu time      3.8502: real time      3.8512
     EDDAV:  cpu time     27.2610: real time     27.2799
       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     31.4721: real time     31.5079

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.6227204E+01  (-0.1609408E+03)
 number of electron     761.9999978 magnetization      -0.0000001
 augmentation part      -12.3358405 magnetization      -0.1061778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12932.80491991
  -exchange      EXHF   =      2074.58977328
  -V(xc)+E(xc)   XCENC  =      1541.13885246
  PAW double counting   =     97345.59171018   -96744.99558377
  entropy T*S    EENTRO =        -0.02841219
  eigenvalues    EBANDS =     -4770.27703197
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -787.20207529 eV

  energy without entropy =     -787.17366310  energy(sigma->0) =     -787.18786919
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3202: real time      0.3372
    SETDIJ:  cpu time      3.7393: real time      3.7413
     EDDAV:  cpu time     27.8360: real time     27.8557
       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     31.9758: real time     32.0145

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1775100E+02  (-0.5746328E+02)
 number of electron     761.9999978 magnetization      -0.0000001
 augmentation part       -5.6227890 magnetization      -0.1209331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12996.18380090
  -exchange      EXHF   =      2094.03867180
  -V(xc)+E(xc)   XCENC  =      1548.30087546
  PAW double counting   =     97046.39479599   -96416.84069307
  entropy T*S    EENTRO =        -0.00522321
  eigenvalues    EBANDS =     -4780.24124269
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -804.95307998 eV

  energy without entropy =     -804.94785677  energy(sigma->0) =     -804.95046837
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2960: real time      0.2961
    SETDIJ:  cpu time      3.7720: real time      3.7739
     EDDAV:  cpu time     26.7117: real time     26.7302
       DOS:  cpu time      0.0015: real time      0.0014
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8615: real time     30.8821

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.1917813E+03  (-0.9010200E+03)
 number of electron     761.9999980 magnetization      -0.0000001
 augmentation part        2.9713961 magnetization       0.2083805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12957.77039985
  -exchange      EXHF   =      2076.95374867
  -V(xc)+E(xc)   XCENC  =      1549.29439701
  PAW double counting   =     97280.17564273   -96717.87812677
  entropy T*S    EENTRO =        -0.09559604
  eigenvalues    EBANDS =     -4926.99756955
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -996.73436716 eV

  energy without entropy =     -996.63877112  energy(sigma->0) =     -996.68656914
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2798: real time      0.2949
    SETDIJ:  cpu time      3.8627: real time      3.8647
     EDDAV:  cpu time     27.4015: real time     27.4202
       DOS:  cpu time      0.0015: real time      0.0014
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.6239: real time     31.6597

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.2182258E+03  (-0.1275015E+03)
 number of electron     761.9999979 magnetization       0.0000000
 augmentation part       -8.9038006 magnetization      -0.1812638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -13006.18947587
  -exchange      EXHF   =      2022.88878674
  -V(xc)+E(xc)   XCENC  =      1538.87626372
  PAW double counting   =     96794.54238891   -96217.54300383
  entropy T*S    EENTRO =        -0.02051035
  eigenvalues    EBANDS =     -4610.64650393
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -778.50851796 eV

  energy without entropy =     -778.48800761  energy(sigma->0) =     -778.49826278
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2944: real time      0.2951
    SETDIJ:  cpu time      3.8372: real time      3.8391
     EDDAV:  cpu time     27.4323: real time     27.4520
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0774: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6438: real time     31.6660

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.7620881E+01  (-0.2386524E+03)
 number of electron     761.9999978 magnetization      -0.0000002
 augmentation part      -10.7853069 magnetization      -1.1753174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12935.17075681
  -exchange      EXHF   =      2070.43840663
  -V(xc)+E(xc)   XCENC  =      1540.61581555
  PAW double counting   =     97043.42789697   -96447.17222534
  entropy T*S    EENTRO =        -0.01827219
  eigenvalues    EBANDS =     -4757.83380032
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -786.12939886 eV

  energy without entropy =     -786.11112666  energy(sigma->0) =     -786.12026276
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2820: real time      0.2968
    SETDIJ:  cpu time      3.8151: real time      3.8172
     EDDAV:  cpu time     27.2925: real time     27.3116
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0783: real time      0.0788
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4702: real time     31.5068

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.2776696E+01  (-0.1068796E+03)
 number of electron     761.9999978 magnetization      -0.0000000
 augmentation part      -11.6390371 magnetization      -0.4486167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12949.44927361
  -exchange      EXHF   =      2091.83588269
  -V(xc)+E(xc)   XCENC  =      1548.18006797
  PAW double counting   =     96627.46845218   -96014.94586349
  entropy T*S    EENTRO =        -0.00829889
  eigenvalues    EBANDS =     -4791.57059818
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -788.90609470 eV

  energy without entropy =     -788.89779581  energy(sigma->0) =     -788.90194525
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2840: real time      0.2983
    SETDIJ:  cpu time      3.7483: real time      3.7503
     EDDAV:  cpu time     28.1973: real time     28.2172
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.3113: real time     32.3474

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) : 0.2216284E+02  (-0.2186431E+02)
 number of electron     761.9999979 magnetization      -0.0000001
 augmentation part      -13.0517598 magnetization      -0.2596274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12970.54734779
  -exchange      EXHF   =      2076.92303921
  -V(xc)+E(xc)   XCENC  =      1547.70393329
  PAW double counting   =     96663.50085707   -96029.09068310
  entropy T*S    EENTRO =        -0.02054980
  eigenvalues    EBANDS =     -4754.79603635
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -766.74325083 eV

  energy without entropy =     -766.72270103  energy(sigma->0) =     -766.73297593
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2802: real time      0.2951
    SETDIJ:  cpu time      3.7419: real time      3.7439
     EDDAV:  cpu time     27.5994: real time     27.6189
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7034: real time     31.7398

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.5685143E-01  (-0.1883258E+02)
 number of electron     761.9999979 magnetization       0.0000000
 augmentation part      -11.7654658 magnetization      -0.1512697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12921.71317569
  -exchange      EXHF   =      2068.16175826
  -V(xc)+E(xc)   XCENC  =      1544.79643568
  PAW double counting   =     96846.76061620   -96202.70651727
  entropy T*S    EENTRO =        -0.04518117
  eigenvalues    EBANDS =     -4801.52387206
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -766.68639941 eV

  energy without entropy =     -766.64121824  energy(sigma->0) =     -766.66380882
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2955: real time      0.2956
    SETDIJ:  cpu time      3.7402: real time      3.7422
     EDDAV:  cpu time     27.2900: real time     27.3096
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0782: real time      0.0783
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.4061: real time     31.4278

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.4711470E+01  (-0.6642302E+02)
 number of electron     761.9999979 magnetization      -0.0000001
 augmentation part      -12.0733927 magnetization      -0.4718851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12870.87870655
  -exchange      EXHF   =      2071.76868075
  -V(xc)+E(xc)   XCENC  =      1544.21360327
  PAW double counting   =     96456.66092009   -95818.25346859
  entropy T*S    EENTRO =        -0.02253645
  eigenvalues    EBANDS =     -4854.46989830
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -771.39786914 eV

  energy without entropy =     -771.37533269  energy(sigma->0) =     -771.38660092
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2949: real time      0.2950
    SETDIJ:  cpu time      3.7429: real time      3.7447
     EDDAV:  cpu time     27.3625: real time     27.3831
       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     31.4809: real time     31.5035

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) :-0.1684306E+01  (-0.1650647E+02)
 number of electron     761.9999978 magnetization       0.0000000
 augmentation part      -14.5133480 magnetization      -0.0963944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12903.86599098
  -exchange      EXHF   =      2070.38932741
  -V(xc)+E(xc)   XCENC  =      1543.76403913
  PAW double counting   =     96339.99918396   -95693.56196873
  entropy T*S    EENTRO =        -0.02936245
  eigenvalues    EBANDS =     -4829.36094046
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -773.08217549 eV

  energy without entropy =     -773.05281303  energy(sigma->0) =     -773.06749426
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2805: real time      0.2972
    SETDIJ:  cpu time      3.7380: real time      3.7398
     EDDAV:  cpu time     27.9307: real time     27.9519
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.0293: real time     32.0689

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.6889276E+01  (-0.9579074E+01)
 number of electron     761.9999978 magnetization      -0.0000001
 augmentation part       -8.7966635 magnetization       0.5454453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12932.08946870
  -exchange      EXHF   =      2081.74831527
  -V(xc)+E(xc)   XCENC  =      1545.35686149
  PAW double counting   =     96720.26121544   -96063.53612504
  entropy T*S    EENTRO =        -0.00319315
  eigenvalues    EBANDS =     -4831.29259302
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -779.97145106 eV

  energy without entropy =     -779.96825791  energy(sigma->0) =     -779.96985448
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2951: real time      0.2952
    SETDIJ:  cpu time      3.8372: real time      3.8391
     EDDAV:  cpu time     27.4613: real time     27.4819
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.6797: real time     31.7023

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.1780029E+03  (-0.6822311E+03)
 number of electron     761.9999980 magnetization       0.0000001
 augmentation part       -0.7492325 magnetization       0.2448461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12891.45358572
  -exchange      EXHF   =      2081.38848788
  -V(xc)+E(xc)   XCENC  =      1547.39618139
  PAW double counting   =     96015.44745141   -95406.92982384
  entropy T*S    EENTRO =        -0.06320511
  eigenvalues    EBANDS =     -5003.34338535
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -957.97434272 eV

  energy without entropy =     -957.91113761  energy(sigma->0) =     -957.94274016
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2814: real time      0.2951
    SETDIJ:  cpu time      3.8345: real time      3.8360
     EDDAV:  cpu time     27.3435: real time     27.3638
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5410: real time     31.5765

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.1607233E+03  (-0.1192583E+03)
 number of electron     761.9999980 magnetization      -0.0000001
 augmentation part      -11.3290357 magnetization      -0.1902231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -13038.65747850
  -exchange      EXHF   =      2038.90698226
  -V(xc)+E(xc)   XCENC  =      1540.21718760
  PAW double counting   =     96591.94638340   -95973.65782407
  entropy T*S    EENTRO =        -0.04482874
  eigenvalues    EBANDS =     -4655.54502154
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -797.25106295 eV

  energy without entropy =     -797.20623420  energy(sigma->0) =     -797.22864858
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2807: real time      0.2953
    SETDIJ:  cpu time      3.8370: real time      3.8391
     EDDAV:  cpu time     27.6292: real time     27.6496
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8283: real time     31.8656

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.3385245E+00  (-0.1497464E+03)
 number of electron     761.9999978 magnetization      -0.0000000
 augmentation part      -14.0684010 magnetization      -0.2339554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12943.09578336
  -exchange      EXHF   =      2072.38341382
  -V(xc)+E(xc)   XCENC  =      1541.01397595
  PAW double counting   =     96706.93847379   -96083.02415174
  entropy T*S    EENTRO =        -0.00006518
  eigenvalues    EBANDS =     -4790.71193834
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -796.91253843 eV

  energy without entropy =     -796.91247325  energy(sigma->0) =     -796.91250584
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7374: real time      3.7395
     EDDAV:  cpu time     27.6681: real time     27.6895
       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     31.7814: real time     31.8050

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.1649116E+01  (-0.3506736E+02)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part       -6.7493854 magnetization      -0.1607681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12986.08665846
  -exchange      EXHF   =      2092.79351407
  -V(xc)+E(xc)   XCENC  =      1546.74960995
  PAW double counting   =     96061.91267498   -95417.40282457
  entropy T*S    EENTRO =        -0.00889192
  eigenvalues    EBANDS =     -4792.80438272
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -795.26342204 eV

  energy without entropy =     -795.25453011  energy(sigma->0) =     -795.25897608
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2781: real time      0.2969
    SETDIJ:  cpu time      3.8053: real time      3.8073
     EDDAV:  cpu time     26.8736: real time     26.8927
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0801: real time      0.0801
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0436: real time     31.0836

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.1578412E+03  (-0.7610271E+03)
 number of electron     761.9999979 magnetization      -0.0000000
 augmentation part        1.1349691 magnetization      -0.8989726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12929.42604021
  -exchange      EXHF   =      2064.14423172
  -V(xc)+E(xc)   XCENC  =      1546.01154097
  PAW double counting   =     95912.49118562   -95327.16360548
  entropy T*S    EENTRO =        -0.04619651
  eigenvalues    EBANDS =     -4918.69932136
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.10466861 eV

  energy without entropy =     -953.05847210  energy(sigma->0) =     -953.08157036
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2955: real time      0.2957
    SETDIJ:  cpu time      3.8357: real time      3.8377
     EDDAV:  cpu time     27.2783: real time     27.2988
       DOS:  cpu time      0.0016: 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     31.4897: real time     31.5123

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.1300485E+03  (-0.2444682E+03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -11.4376706 magnetization      -0.7977812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12976.29157039
  -exchange      EXHF   =      2028.05844668
  -V(xc)+E(xc)   XCENC  =      1537.85019777
  PAW double counting   =     95633.05354030   -95048.56944818
  entropy T*S    EENTRO =        -0.00758088
  eigenvalues    EBANDS =     -4696.73326762
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -823.05614569 eV

  energy without entropy =     -823.04856481  energy(sigma->0) =     -823.05235525
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2806: real time      0.2946
    SETDIJ:  cpu time      3.8150: real time      3.8169
     EDDAV:  cpu time     26.8363: real time     26.8549
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0797: real time      0.0798
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0141: real time     31.0485

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.3519505E+02  (-0.1114601E+03)
 number of electron     761.9999977 magnetization      -0.0000000
 augmentation part      -14.6015147 magnetization      -0.4446493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12940.81594323
  -exchange      EXHF   =      2076.23291332
  -V(xc)+E(xc)   XCENC  =      1540.74732504
  PAW double counting   =     96435.92993130   -95822.87628013
  entropy T*S    EENTRO =        -0.03946039
  eigenvalues    EBANDS =     -4776.62311532
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -787.86109276 eV

  energy without entropy =     -787.82163238  energy(sigma->0) =     -787.84136257
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2814: real time      0.2967
    SETDIJ:  cpu time      3.7397: real time      3.7412
     EDDAV:  cpu time     27.9847: real time     28.0053
       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     32.0880: real time     32.1253

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.5089535E+01  (-0.4477540E+02)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part       -6.4094929 magnetization      -0.0331452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12974.64992504
  -exchange      EXHF   =      2096.31560187
  -V(xc)+E(xc)   XCENC  =      1547.08350120
  PAW double counting   =     96479.69655941   -95839.81677338
  entropy T*S    EENTRO =        -0.00531903
  eigenvalues    EBANDS =     -4801.15780977
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -792.95062811 eV

  energy without entropy =     -792.94530907  energy(sigma->0) =     -792.94796859
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2786: real time      0.2952
    SETDIJ:  cpu time      3.8090: real time      3.8104
     EDDAV:  cpu time     26.9748: real time     26.9947
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     31.0640: real time     31.1019

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.1766155E+03  (-0.8226380E+03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part       -6.4094929 magnetization      -0.0331452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -52594.52942136
  -Hartree energ DENC   =    -12920.62940069
  -exchange      EXHF   =      2065.50270564
  -V(xc)+E(xc)   XCENC  =      1546.02166912
  PAW double counting   =     96445.59470462   -95867.11523981
  entropy T*S    EENTRO =        -0.07129568
  eigenvalues    EBANDS =     -4938.45284474
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -969.56616491 eV

  energy without entropy =     -969.49486922  energy(sigma->0) =     -969.53051707
  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 -74.2488       2 -74.5634       3 -74.6258       4 -74.2149       5 -73.9832
       6 -73.0067       7 -73.1901       8 -73.4734       9 -73.9490      10 -73.4450
      11 -73.8921      12 -73.6877      13 -74.1090      14 -72.4565      15 -74.1840
      16 -73.4121      17  -7.5853      18 -72.4169      19 -73.5345      20 -76.0077
      21 -73.8277      22 -73.4614      23 -73.9681      24 -74.7075      25 -72.8738
      26 -73.4438      27 -73.1465      28 -73.6939      29 -73.8950      30 -74.0680
      31 -74.4420      32 -72.6820      33 -61.4509      34 -60.8230      35 -61.5280
      36 -60.8992      37 -61.0024      38 -61.3758      39 -61.8851      40 -61.3687
      41 -61.6079      42 -60.9095      43 -60.9941      44 -60.2110      45 -61.8221
      46 -87.1688      47 -62.2036      48 -62.1543      49 -61.4745      50 -65.0251
      51 -61.1801      52 -63.0800      53 -64.3008      54 -60.8933      55 -60.5087
      56 -60.9958      57 -65.2400      58 -66.5873      59 -62.2472      60 -61.5603
      61 -60.8352      62 -61.9565      63 -62.1476      64 -62.3254      65 -60.8608
      66 -62.6866      67 -62.2852      68 -63.9995      69 -62.7800      70 -61.1781
      71 -63.9398      72 -62.7366      73 -61.0340      74 -63.0395      75 -61.2248
      76 -61.8988      77 -58.7912      78 -61.9709      79 -62.2509      80 -61.2039
      81 -61.7229      82 -61.1852      83 -61.6518      84 -61.8224      85 -61.3821
      86 -69.1076      87 -62.3410      88 -60.7389      89 -60.8328      90 -61.3971
      91 -63.5941      92 -60.9199      93 -61.9766      94 -62.2976      95 -64.6345



 E-fermi :   7.8369     XC(G=0):  -9.2795     alpha+bet :-16.8580

 Fermi energy:         7.8521966781

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.2637      1.00000
      2     -36.4080      1.00000
      3     -32.2321      1.00000
      4     -32.1156      1.00000
      5     -31.6018      1.00000
      6     -31.5001      1.00000
      7     -31.3374      1.00000
      8     -31.2108      1.00000
      9     -31.1726      1.00000
     10     -31.1101      1.00000
     11     -31.0269      1.00000
     12     -30.9268      1.00000
     13     -30.8841      1.00000
     14     -30.8499      1.00000
     15     -30.6834      1.00000
     16     -30.6267      1.00000
     17     -30.5741      1.00000
     18     -30.4710      1.00000
     19     -30.3617      1.00000
     20     -30.3008      1.00000
     21     -30.2844      1.00000
     22     -30.2184      1.00000
     23     -30.1762      1.00000
     24     -30.1471      1.00000
     25     -30.0816      1.00000
     26     -29.9876      1.00000
     27     -29.9171      1.00000
     28     -29.8266      1.00000
     29     -29.6738      1.00000
     30     -29.5671      1.00000
     31     -29.4940      1.00000
     32     -24.9103      1.00000
     33     -24.8794      1.00000
     34     -24.5086      1.00000
     35     -22.3070      1.00000
     36     -22.1328      1.00000
     37     -21.8978      1.00000
     38     -21.3022      1.00000
     39     -18.6269      1.00000
     40     -18.2982      1.00000
     41     -17.9755      1.00000
     42     -16.8350      1.00000
     43     -16.7968      1.00000
     44     -16.6980      1.00000
     45     -16.6130      1.00000
     46     -16.5395      1.00000
     47     -16.4569      1.00000
     48     -16.3730      1.00000
     49     -16.2985      1.00000
     50     -16.2059      1.00000
     51     -16.1442      1.00000
     52     -16.1236      1.00000
     53     -16.0073      1.00000
     54     -15.9684      1.00000
     55     -15.8974      1.00000
     56     -15.8412      1.00000
     57     -15.7962      1.00000
     58     -15.6862      1.00000
     59     -15.6679      1.00000
     60     -15.5465      1.00000
     61     -15.4366      1.00000
     62     -15.3722      1.00000
     63     -15.3623      1.00000
     64     -15.2678      1.00000
     65     -15.1936      1.00000
     66     -15.1456      1.00000
     67     -15.1057      1.00000
     68     -15.0228      1.00000
     69     -14.9870      1.00000
     70     -14.9435      1.00000
     71     -14.8988      1.00000
     72     -14.8120      1.00000
     73     -14.7667      1.00000
     74     -14.7197      1.00000
     75     -14.6759      1.00000
     76     -14.5744      1.00000
     77     -14.5315      1.00000
     78     -14.4821      1.00000
     79     -14.4260      1.00000
     80     -14.4098      1.00000
     81     -14.3224      1.00000
     82     -14.2118      1.00000
     83     -14.1372      1.00000
     84     -14.0204      1.00000
     85     -13.9072      1.00000
     86     -13.8167      1.00000
     87     -13.7178      1.00000
     88     -13.6850      1.00000
     89     -13.6535      1.00000
     90     -13.5619      1.00000
     91     -13.4129      1.00000
     92     -13.3848      1.00000
     93     -13.2720      1.00000
     94     -13.2318      1.00000
     95     -13.1964      1.00000
     96     -13.1324      1.00000
     97     -12.9575      1.00000
     98     -12.9155      1.00000
     99     -12.8863      1.00000
    100     -12.8040      1.00000
    101     -12.7725      1.00000
    102     -12.6894      1.00000
    103     -12.6839      1.00000
    104     -12.6200      1.00000
    105     -12.6018      1.00000
    106     -12.5484      1.00000
    107     -12.5132      1.00000
    108     -12.4637      1.00000
    109     -12.4133      1.00000
    110     -12.3791      1.00000
    111     -12.2899      1.00000
    112     -12.2806      1.00000
    113     -12.2307      1.00000
    114     -12.1953      1.00000
    115     -12.1532      1.00000
    116     -12.1337      1.00000
    117     -12.0309      1.00000
    118     -12.0230      1.00000
    119     -11.9444      1.00000
    120     -11.9301      1.00000
    121     -11.9099      1.00000
    122     -11.8668      1.00000
    123     -11.8363      1.00000
    124     -11.8031      1.00000
    125     -11.7791      1.00000
    126     -11.7366      1.00000
    127     -11.7008      1.00000
    128     -11.6703      1.00000
    129     -11.6173      1.00000
    130     -11.5897      1.00000
    131     -11.5340      1.00000
    132     -11.5212      1.00000
    133     -11.4809      1.00000
    134     -11.3781      1.00000
    135     -11.3679      1.00000
    136     -11.3475      1.00000
    137     -11.3037      1.00000
    138     -11.2517      1.00000
    139     -11.2014      1.00000
    140     -11.0363      1.00000
    141     -10.9292      1.00000
    142     -10.7485      1.00000
    143     -10.6603      1.00000
    144     -10.5919      1.00000
    145     -10.5541      1.00000
    146     -10.5324      1.00000
    147     -10.4721      1.00000
    148     -10.4011      1.00000
    149     -10.3496      1.00000
    150     -10.2763      1.00000
    151     -10.2136      1.00000
    152     -10.1841      1.00000
    153     -10.1113      1.00000
    154     -10.0426      1.00000
    155      -9.9718      1.00000
    156      -9.9338      1.00000
    157      -9.9063      1.00000
    158      -9.8753      1.00000
    159      -9.8457      1.00000
    160      -9.7598      1.00000
    161      -9.7274      1.00000
    162      -9.6634      1.00000
    163      -9.5565      1.00000
    164      -9.5383      1.00000
    165      -9.4914      1.00000
    166      -9.4357      1.00000
    167      -9.4172      1.00000
    168      -9.3078      1.00000
    169      -9.2714      1.00000
    170      -9.2121      1.00000
    171      -9.1674      1.00000
    172      -9.1233      1.00000
    173      -9.0795      1.00000
    174      -8.9981      1.00000
    175      -8.9516      1.00000
    176      -8.8357      1.00000
    177      -8.8096      1.00000
    178      -8.7435      1.00000
    179      -8.5684      1.00000
    180      -8.4894      1.00000
    181      -8.4518      1.00000
    182      -8.3746      1.00000
    183      -8.3468      1.00000
    184      -8.1941      1.00000
    185      -7.9593      1.00000
    186      -7.8545      1.00000
    187      -7.6459      1.00000
    188      -5.7579      1.00000
    189      -5.0194      1.00000
    190      -4.4711      1.00000
    191      -3.4213      1.00000
    192      -3.1060      1.00000
    193      -2.2506      1.00000
    194      -2.0243      1.00000
    195      -1.3317      1.00000
    196      -1.1642      1.00000
    197      -0.9708      1.00000
    198      -0.7981      1.00000
    199      -0.6976      1.00000
    200      -0.5886      1.00000
    201      -0.4953      1.00000
    202      -0.4021      1.00000
    203      -0.2873      1.00000
    204      -0.2228      1.00000
    205      -0.1134      1.00000
    206      -0.0114      1.00000
    207       0.0107      1.00000
    208       0.1573      1.00000
    209       0.1809      1.00000
    210       0.2539      1.00000
    211       0.2726      1.00000
    212       0.3252      1.00000
    213       0.3894      1.00000
    214       0.4311      1.00000
    215       0.5059      1.00000
    216       0.5736      1.00000
    217       0.6538      1.00000
    218       0.6933      1.00000
    219       0.7306      1.00000
    220       0.7943      1.00000
    221       0.8649      1.00000
    222       0.8720      1.00000
    223       0.9166      1.00000
    224       0.9683      1.00000
    225       1.0112      1.00000
    226       1.0289      1.00000
    227       1.0703      1.00000
    228       1.1035      1.00000
    229       1.1354      1.00000
    230       1.1507      1.00000
    231       1.1859      1.00000
    232       1.2201      1.00000
    233       1.2446      1.00000
    234       1.2532      1.00000
    235       1.3034      1.00000
    236       1.3328      1.00000
    237       1.3828      1.00000
    238       1.3957      1.00000
    239       1.4215      1.00000
    240       1.4477      1.00000
    241       1.4729      1.00000
    242       1.4937      1.00000
    243       1.5107      1.00000
    244       1.5597      1.00000
    245       1.5834      1.00000
    246       1.6378      1.00000
    247       1.6516      1.00000
    248       1.7006      1.00000
    249       1.7265      1.00000
    250       1.7612      1.00000
    251       1.8013      1.00000
    252       1.8284      1.00000
    253       1.8393      1.00000
    254       1.8616      1.00000
    255       1.9073      1.00000
    256       1.9381      1.00000
    257       1.9855      1.00000
    258       2.0142      1.00000
    259       2.0355      1.00000
    260       2.0393      1.00000
    261       2.1037      1.00000
    262       2.1212      1.00000
    263       2.1340      1.00000
    264       2.1493      1.00000
    265       2.1892      1.00000
    266       2.2385      1.00000
    267       2.2479      1.00000
    268       2.2713      1.00000
    269       2.3076      1.00000
    270       2.3414      1.00000
    271       2.3419      1.00000
    272       2.3567      1.00000
    273       2.4245      1.00000
    274       2.4470      1.00000
    275       2.4948      1.00000
    276       2.5271      1.00000
    277       2.5472      1.00000
    278       2.6015      1.00000
    279       2.6395      1.00000
    280       2.6455      1.00000
    281       2.6962      1.00000
    282       2.7152      1.00000
    283       2.7881      1.00000
    284       2.8083      1.00000
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    287       2.8799      1.00000
    288       2.9145      1.00000
    289       2.9400      1.00000
    290       2.9783      1.00000
    291       2.9891      1.00000
    292       3.0235      1.00000
    293       3.0759      1.00000
    294       3.0985      1.00000
    295       3.1232      1.00000
    296       3.1521      1.00000
    297       3.1694      1.00000
    298       3.2045      1.00000
    299       3.2300      1.00000
    300       3.2635      1.00000
    301       3.2820      1.00000
    302       3.3037      1.00000
    303       3.3151      1.00000
    304       3.3573      1.00000
    305       3.3809      1.00000
    306       3.4079      1.00000
    307       3.4134      1.00000
    308       3.4495      1.00000
    309       3.4657      1.00000
    310       3.5126      1.00000
    311       3.5166      1.00000
    312       3.5657      1.00000
    313       3.5875      1.00000
    314       3.6140      1.00000
    315       3.6412      1.00000
    316       3.6499      1.00000
    317       3.6727      1.00000
    318       3.7169      1.00000
    319       3.7346      1.00000
    320       3.7532      1.00000
    321       3.7809      1.00000
    322       3.8097      1.00000
    323       3.8143      1.00000
    324       3.8190      1.00000
    325       3.8736      1.00000
    326       3.9089      1.00000
    327       3.9379      1.00000
    328       3.9444      1.00000
    329       3.9626      1.00000
    330       3.9968      1.00000
    331       4.0215      1.00000
    332       4.0321      1.00000
    333       4.0836      1.00000
    334       4.1149      1.00000
    335       4.1363      1.00000
    336       4.1709      1.00000
    337       4.2307      1.00000
    338       4.2384      1.00000
    339       4.2482      1.00000
    340       4.2805      1.00000
    341       4.3336      1.00000
    342       4.3524      1.00000
    343       4.3760      1.00000
    344       4.3876      1.00000
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    347       4.5063      1.00000
    348       4.5290      1.00000
    349       4.5734      1.00000
    350       4.6011      1.00000
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    355       4.8288      1.00000
    356       4.8547      1.00000
    357       4.9549      1.00000
    358       5.0063      1.00000
    359       5.0360      1.00000
    360       5.1107      1.00000
    361       5.1616      1.00000
    362       5.2667      1.00000
    363       5.2889      1.00000
    364       5.4176      1.00000
    365       5.4638      1.00000
    366       5.5676      1.00000
    367       5.7147      1.00000
    368       5.8838      1.00000
    369       5.9328      1.00000
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    379       7.7453      0.99875
    380       7.8065      0.90210
    381       7.8468      0.56031
    382       7.8584      0.43085
    383       7.8960      0.10774
    384       7.9776      0.00019
    385       7.9909      0.00004
    386       8.0099      0.00000
    387       8.0346      0.00000
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    389       8.0551      0.00000
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    391       8.0952      0.00000
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    394       8.1397      0.00000
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    396       8.1960      0.00000
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    400       8.2392      0.00000
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    447       8.9971      0.00000
    448       9.0158      0.00000
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    450       9.0501      0.00000
    451       9.0540      0.00000
    452       9.1020      0.00000
    453       9.1803      0.00000
    454       9.4855      0.00000
    455      11.5498      0.00000
    456      11.8801      0.00000
    457      12.8904      0.00000
    458      13.0153      0.00000
    459      13.8738      0.00000
    460      14.8324      0.00000
    461      15.0742      0.00000
    462      15.5372      0.00000
    463      16.7340      0.00000
    464      17.2935      0.00000
 Fermi energy:         7.8368893561

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.2112      1.00000
      2     -36.5994      1.00000
      3     -32.2971      1.00000
      4     -32.1288      1.00000
      5     -31.6063      1.00000
      6     -31.4904      1.00000
      7     -31.3423      1.00000
      8     -31.2393      1.00000
      9     -31.1873      1.00000
     10     -31.0977      1.00000
     11     -31.0277      1.00000
     12     -30.9263      1.00000
     13     -30.8947      1.00000
     14     -30.8669      1.00000
     15     -30.6887      1.00000
     16     -30.6091      1.00000
     17     -30.5765      1.00000
     18     -30.4722      1.00000
     19     -30.3629      1.00000
     20     -30.3563      1.00000
     21     -30.2951      1.00000
     22     -30.2232      1.00000
     23     -30.1742      1.00000
     24     -30.1411      1.00000
     25     -30.0897      1.00000
     26     -29.9970      1.00000
     27     -29.9293      1.00000
     28     -29.8313      1.00000
     29     -29.6878      1.00000
     30     -29.5789      1.00000
     31     -29.4344      1.00000
     32     -25.0472      1.00000
     33     -24.8539      1.00000
     34     -24.4741      1.00000
     35     -22.3390      1.00000
     36     -22.2881      1.00000
     37     -21.8695      1.00000
     38     -21.3927      1.00000
     39     -18.6232      1.00000
     40     -18.2478      1.00000
     41     -17.9886      1.00000
     42     -16.8775      1.00000
     43     -16.8003      1.00000
     44     -16.7218      1.00000
     45     -16.6218      1.00000
     46     -16.5475      1.00000
     47     -16.4588      1.00000
     48     -16.3709      1.00000
     49     -16.2942      1.00000
     50     -16.2096      1.00000
     51     -16.1303      1.00000
     52     -16.1217      1.00000
     53     -16.0034      1.00000
     54     -15.9765      1.00000
     55     -15.8951      1.00000
     56     -15.8396      1.00000
     57     -15.7828      1.00000
     58     -15.6845      1.00000
     59     -15.6505      1.00000
     60     -15.5556      1.00000
     61     -15.4290      1.00000
     62     -15.3800      1.00000
     63     -15.3561      1.00000
     64     -15.2461      1.00000
     65     -15.2043      1.00000
     66     -15.1381      1.00000
     67     -15.1071      1.00000
     68     -15.0095      1.00000
     69     -14.9809      1.00000
     70     -14.9132      1.00000
     71     -14.8997      1.00000
     72     -14.8112      1.00000
     73     -14.7593      1.00000
     74     -14.7156      1.00000
     75     -14.6613      1.00000
     76     -14.5684      1.00000
     77     -14.5185      1.00000
     78     -14.4626      1.00000
     79     -14.4198      1.00000
     80     -14.4170      1.00000
     81     -14.2977      1.00000
     82     -14.2050      1.00000
     83     -14.1008      1.00000
     84     -13.9832      1.00000
     85     -13.8915      1.00000
     86     -13.8282      1.00000
     87     -13.7213      1.00000
     88     -13.6746      1.00000
     89     -13.6125      1.00000
     90     -13.5521      1.00000
     91     -13.4021      1.00000
     92     -13.3605      1.00000
     93     -13.2810      1.00000
     94     -13.2355      1.00000
     95     -13.1986      1.00000
     96     -13.1265      1.00000
     97     -12.9598      1.00000
     98     -12.9238      1.00000
     99     -12.8939      1.00000
    100     -12.8001      1.00000
    101     -12.7635      1.00000
    102     -12.6971      1.00000
    103     -12.6514      1.00000
    104     -12.6152      1.00000
    105     -12.5890      1.00000
    106     -12.5417      1.00000
    107     -12.5010      1.00000
    108     -12.4646      1.00000
    109     -12.4106      1.00000
    110     -12.3745      1.00000
    111     -12.2865      1.00000
    112     -12.2622      1.00000
    113     -12.2321      1.00000
    114     -12.1986      1.00000
    115     -12.1627      1.00000
    116     -12.1338      1.00000
    117     -12.0461      1.00000
    118     -12.0224      1.00000
    119     -11.9554      1.00000
    120     -11.9250      1.00000
    121     -11.9028      1.00000
    122     -11.8862      1.00000
    123     -11.8413      1.00000
    124     -11.7985      1.00000
    125     -11.7855      1.00000
    126     -11.7431      1.00000
    127     -11.7065      1.00000
    128     -11.6648      1.00000
    129     -11.6265      1.00000
    130     -11.5979      1.00000
    131     -11.5414      1.00000
    132     -11.5189      1.00000
    133     -11.4792      1.00000
    134     -11.3753      1.00000
    135     -11.3744      1.00000
    136     -11.3307      1.00000
    137     -11.2910      1.00000
    138     -11.2489      1.00000
    139     -11.1873      1.00000
    140     -11.0305      1.00000
    141     -10.9098      1.00000
    142     -10.7502      1.00000
    143     -10.6461      1.00000
    144     -10.5533      1.00000
    145     -10.5373      1.00000
    146     -10.5188      1.00000
    147     -10.4625      1.00000
    148     -10.3748      1.00000
    149     -10.3499      1.00000
    150     -10.2903      1.00000
    151     -10.2076      1.00000
    152     -10.1727      1.00000
    153     -10.1010      1.00000
    154     -10.0270      1.00000
    155      -9.9873      1.00000
    156      -9.9440      1.00000
    157      -9.9105      1.00000
    158      -9.8744      1.00000
    159      -9.8505      1.00000
    160      -9.7367      1.00000
    161      -9.7197      1.00000
    162      -9.6424      1.00000
    163      -9.5579      1.00000
    164      -9.5327      1.00000
    165      -9.5210      1.00000
    166      -9.4601      1.00000
    167      -9.4162      1.00000
    168      -9.3261      1.00000
    169      -9.2958      1.00000
    170      -9.2532      1.00000
    171      -9.1785      1.00000
    172      -9.1367      1.00000
    173      -9.1206      1.00000
    174      -9.0019      1.00000
    175      -8.9479      1.00000
    176      -8.8511      1.00000
    177      -8.8106      1.00000
    178      -8.7668      1.00000
    179      -8.5803      1.00000
    180      -8.4906      1.00000
    181      -8.4613      1.00000
    182      -8.3673      1.00000
    183      -8.3502      1.00000
    184      -8.1926      1.00000
    185      -7.9651      1.00000
    186      -7.8642      1.00000
    187      -7.6487      1.00000
    188      -5.8535      1.00000
    189      -5.0522      1.00000
    190      -4.4441      1.00000
    191      -3.5014      1.00000
    192      -3.2971      1.00000
    193      -2.2722      1.00000
    194      -2.0018      1.00000
    195      -1.3956      1.00000
    196      -1.1854      1.00000
    197      -0.9707      1.00000
    198      -0.7846      1.00000
    199      -0.6307      1.00000
    200      -0.5873      1.00000
    201      -0.4883      1.00000
    202      -0.4042      1.00000
    203      -0.2855      1.00000
    204      -0.2319      1.00000
    205      -0.1213      1.00000
    206      -0.0486      1.00000
    207       0.0361      1.00000
    208       0.1745      1.00000
    209       0.1848      1.00000
    210       0.2730      1.00000
    211       0.2908      1.00000
    212       0.3567      1.00000
    213       0.4069      1.00000
    214       0.4322      1.00000
    215       0.5404      1.00000
    216       0.5640      1.00000
    217       0.6634      1.00000
    218       0.6870      1.00000
    219       0.7387      1.00000
    220       0.7834      1.00000
    221       0.8490      1.00000
    222       0.9010      1.00000
    223       0.9163      1.00000
    224       0.9676      1.00000
    225       1.0171      1.00000
    226       1.0376      1.00000
    227       1.0723      1.00000
    228       1.0950      1.00000
    229       1.1397      1.00000
    230       1.1436      1.00000
    231       1.1930      1.00000
    232       1.2390      1.00000
    233       1.2569      1.00000
    234       1.2663      1.00000
    235       1.3090      1.00000
    236       1.3560      1.00000
    237       1.3858      1.00000
    238       1.4273      1.00000
    239       1.4333      1.00000
    240       1.4578      1.00000
    241       1.4997      1.00000
    242       1.5280      1.00000
    243       1.5593      1.00000
    244       1.5879      1.00000
    245       1.6303      1.00000
    246       1.6715      1.00000
    247       1.6751      1.00000
    248       1.7097      1.00000
    249       1.7409      1.00000
    250       1.7513      1.00000
    251       1.7867      1.00000
    252       1.8367      1.00000
    253       1.8628      1.00000
    254       1.9055      1.00000
    255       1.9355      1.00000
    256       1.9766      1.00000
    257       2.0120      1.00000
    258       2.0220      1.00000
    259       2.0646      1.00000
    260       2.0881      1.00000
    261       2.1207      1.00000
    262       2.1494      1.00000
    263       2.1545      1.00000
    264       2.2050      1.00000
    265       2.2393      1.00000
    266       2.2611      1.00000
    267       2.2826      1.00000
    268       2.3037      1.00000
    269       2.3124      1.00000
    270       2.3568      1.00000
    271       2.3833      1.00000
    272       2.4213      1.00000
    273       2.4471      1.00000
    274       2.4692      1.00000
    275       2.5259      1.00000
    276       2.5471      1.00000
    277       2.5849      1.00000
    278       2.6136      1.00000
    279       2.6333      1.00000
    280       2.6537      1.00000
    281       2.7279      1.00000
    282       2.7675      1.00000
    283       2.7967      1.00000
    284       2.8125      1.00000
    285       2.8259      1.00000
    286       2.8644      1.00000
    287       2.8784      1.00000
    288       2.8977      1.00000
    289       2.9297      1.00000
    290       2.9462      1.00000
    291       2.9780      1.00000
    292       3.0354      1.00000
    293       3.0767      1.00000
    294       3.1017      1.00000
    295       3.1200      1.00000
    296       3.1690      1.00000
    297       3.1826      1.00000
    298       3.2045      1.00000
    299       3.2401      1.00000
    300       3.2575      1.00000
    301       3.2636      1.00000
    302       3.3098      1.00000
    303       3.3398      1.00000
    304       3.3667      1.00000
    305       3.3946      1.00000
    306       3.4159      1.00000
    307       3.4217      1.00000
    308       3.4593      1.00000
    309       3.4733      1.00000
    310       3.5162      1.00000
    311       3.5461      1.00000
    312       3.5730      1.00000
    313       3.5805      1.00000
    314       3.6123      1.00000
    315       3.6586      1.00000
    316       3.6855      1.00000
    317       3.7318      1.00000
    318       3.7475      1.00000
    319       3.7659      1.00000
    320       3.7894      1.00000
    321       3.8058      1.00000
    322       3.8132      1.00000
    323       3.8336      1.00000
    324       3.8626      1.00000
    325       3.8829      1.00000
    326       3.9353      1.00000
    327       3.9401      1.00000
    328       3.9807      1.00000
    329       3.9950      1.00000
    330       4.0220      1.00000
    331       4.0412      1.00000
    332       4.0934      1.00000
    333       4.1158      1.00000
    334       4.1254      1.00000
    335       4.1653      1.00000
    336       4.2187      1.00000
    337       4.2528      1.00000
    338       4.2854      1.00000
    339       4.2976      1.00000
    340       4.3301      1.00000
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    342       4.3680      1.00000
    343       4.4135      1.00000
    344       4.4420      1.00000
    345       4.4605      1.00000
    346       4.5179      1.00000
    347       4.6031      1.00000
    348       4.6187      1.00000
    349       4.6754      1.00000
    350       4.7248      1.00000
    351       4.7344      1.00000
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    354       4.8586      1.00000
    355       4.9143      1.00000
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    357       4.9916      1.00000
    358       5.0302      1.00000
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    360       5.1245      1.00000
    361       5.1786      1.00000
    362       5.2674      1.00000
    363       5.3006      1.00000
    364       5.4607      1.00000
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    378       7.6406      1.00000
    379       7.6947      0.99997
    380       7.7656      0.97809
    381       7.8250      0.63204
    382       7.8492      0.36396
    383       7.9060      0.02537
    384       7.9569      0.00034
    385       7.9611      0.00022
    386       7.9905      0.00001
    387       8.0174      0.00000
    388       8.0334      0.00000
    389       8.0403      0.00000
    390       8.0570      0.00000
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    427       8.6375      0.00000
    428       8.6450      0.00000
    429       8.6520      0.00000
    430       8.6594      0.00000
    431       8.6714      0.00000
    432       8.6937      0.00000
    433       8.7050      0.00000
    434       8.7192      0.00000
    435       8.7457      0.00000
    436       8.7567      0.00000
    437       8.7687      0.00000
    438       8.7882      0.00000
    439       8.7952      0.00000
    440       8.8311      0.00000
    441       8.8528      0.00000
    442       8.8750      0.00000
    443       8.8925      0.00000
    444       8.9141      0.00000
    445       8.9460      0.00000
    446       8.9528      0.00000
    447       8.9683      0.00000
    448       9.0005      0.00000
    449       9.0093      0.00000
    450       9.0499      0.00000
    451       9.0804      0.00000
    452       9.1618      0.00000
    453       9.1921      0.00000
    454       9.2212      0.00000
    455      12.0931      0.00000
    456      13.2523      0.00000
    457      13.5707      0.00000
    458      14.0410      0.00000
    459      14.3507      0.00000
    460      15.1475      0.00000
    461      15.9424      0.00000
    462      16.2958      0.00000
    463      16.7677      0.00000
    464      19.9741      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
 22.143 -16.592  -0.006  -0.124  -0.080   0.012   0.068   0.040
-16.592   8.250  -0.000   0.066   0.043  -0.001  -0.048  -0.031
 -0.006  -0.000  10.951   0.015   0.009  -5.508  -0.014  -0.008
 -0.124   0.066   0.015  10.953  -0.003  -0.014  -5.509   0.005
 -0.080   0.043   0.009  -0.003  10.958  -0.008   0.005  -5.512
  0.012  -0.001  -5.508  -0.014  -0.008  14.155   0.012   0.007
  0.068  -0.048  -0.014  -5.509   0.005   0.012  14.158  -0.001
  0.040  -0.031  -0.008   0.005  -5.512   0.007  -0.001  14.158
  0.006  -0.002  -0.024   0.001  -0.000   0.007  -0.000   0.003
  0.009  -0.003  -0.038  -0.000   0.001   0.013   0.003  -0.000
  0.000   0.000   0.002  -0.042   0.014  -0.002   0.017  -0.005
  0.000   0.001   0.001  -0.026  -0.039  -0.000   0.008   0.014
  0.002  -0.001   0.003  -0.001  -0.025  -0.004   0.001   0.009
 -0.011   0.004   0.045  -0.001   0.002  -0.016  -0.000  -0.007
 -0.018   0.007   0.071   0.002  -0.001  -0.029  -0.007  -0.000
 -0.001  -0.001  -0.004   0.080  -0.026   0.005  -0.035   0.010
  0.001  -0.002  -0.001   0.048   0.074  -0.000  -0.017  -0.030
 -0.004   0.002  -0.007   0.002   0.048   0.008  -0.001  -0.018
 -0.008   0.003   0.005   0.002  -0.003   0.003  -0.001   0.004
 -0.013   0.005  -0.012   0.002   0.003   0.001   0.001   0.002
 -0.006   0.002   0.004   0.002   0.002   0.001   0.004  -0.003
  0.005  -0.005   0.000  -0.014   0.008  -0.002   0.005  -0.001
 -0.002   0.002   0.002  -0.011   0.008  -0.003   0.001  -0.004
 -0.000  -0.000   0.002  -0.003  -0.007  -0.005   0.004   0.000
  0.005  -0.002   0.000   0.002  -0.014  -0.004  -0.000   0.009
 -0.008   0.003   0.005   0.002  -0.003   0.003  -0.001   0.003
 -0.013   0.005  -0.012   0.002   0.003   0.001   0.001   0.001
 -0.006   0.002   0.004   0.002   0.002   0.001   0.004  -0.003
  0.005  -0.004  -0.000  -0.014   0.008  -0.002   0.005  -0.001
 -0.002   0.002   0.002  -0.010   0.007  -0.003   0.001  -0.004
 -0.000  -0.000   0.002  -0.003  -0.007  -0.005   0.004   0.000
  0.004  -0.002   0.000   0.002  -0.014  -0.004  -0.000   0.009
 pseudopotential strength for first ion, spin component:           2
 22.161 -16.609  -0.007  -0.124  -0.080   0.012   0.068   0.040
-16.609   8.262   0.001   0.066   0.044  -0.002  -0.048  -0.031
 -0.007   0.001  10.959   0.014   0.013  -5.512  -0.014  -0.010
 -0.124   0.066   0.014  10.978   0.009  -0.014  -5.522  -0.002
 -0.080   0.044   0.013   0.009  10.975  -0.010  -0.002  -5.520
  0.012  -0.002  -5.512  -0.014  -0.010  14.158   0.012   0.007
  0.068  -0.048  -0.014  -5.522  -0.002   0.012  14.162  -0.000
  0.040  -0.031  -0.010  -0.002  -5.520   0.007  -0.000  14.160
  0.007  -0.003  -0.025   0.001  -0.001   0.007  -0.000   0.003
  0.008  -0.003  -0.038   0.000   0.001   0.013   0.003  -0.000
  0.003  -0.002   0.002  -0.042   0.014  -0.003   0.017  -0.005
  0.005  -0.002   0.001  -0.026  -0.039  -0.000   0.007   0.014
  0.003  -0.002   0.003  -0.001  -0.025  -0.004   0.000   0.009
 -0.014   0.006   0.046  -0.001   0.002  -0.017  -0.000  -0.007
 -0.018   0.006   0.071   0.001  -0.001  -0.029  -0.007  -0.000
 -0.007   0.003  -0.005   0.080  -0.026   0.005  -0.035   0.010
 -0.009   0.004  -0.001   0.048   0.074  -0.000  -0.017  -0.030
 -0.007   0.004  -0.007   0.001   0.047   0.008  -0.001  -0.018
 -0.007   0.003   0.006   0.002  -0.004   0.004  -0.001   0.005
 -0.013   0.005  -0.009  -0.001   0.003   0.002   0.003   0.002
 -0.007   0.002   0.005   0.001   0.001   0.002   0.004  -0.002
  0.005  -0.005  -0.000  -0.015   0.008  -0.003   0.006  -0.002
 -0.001   0.002   0.001  -0.010   0.006  -0.002   0.004  -0.000
  0.000  -0.000   0.002  -0.002  -0.009  -0.005   0.005   0.004
  0.002  -0.002   0.000   0.000  -0.010  -0.004   0.001   0.007
 -0.007   0.003   0.006   0.002  -0.004   0.004  -0.001   0.005
 -0.013   0.005  -0.009  -0.001   0.003   0.002   0.003   0.001
 -0.007   0.002   0.005   0.001   0.001   0.002   0.004  -0.002
  0.005  -0.005  -0.000  -0.015   0.008  -0.002   0.006  -0.002
 -0.001   0.002   0.001  -0.010   0.006  -0.002   0.004  -0.000
  0.000  -0.000   0.002  -0.002  -0.009  -0.005   0.005   0.004
  0.002  -0.002   0.000   0.000  -0.010  -0.004   0.001   0.007
 total augmentation occupancy for first ion, spin component:           1
  2.003  -0.097  -0.002  -0.011  -0.007   0.002  -0.006  -0.004  -0.007  -0.012  -0.001   0.015  -0.008   0.000   0.001   0.001
 -0.097   0.601   0.012  -0.117  -0.068   0.003   0.027   0.017   0.073   0.108   0.019   0.005   0.048   0.016   0.024   0.005
 -0.002   0.012   2.039   0.003   0.001  -0.063  -0.004  -0.002  -0.054  -0.086  -0.015  -0.024  -0.039  -0.002  -0.003  -0.001
 -0.011  -0.117   0.003   2.053  -0.005  -0.004  -0.071   0.005  -0.028  -0.002  -0.025  -0.052   0.008  -0.000   0.002   0.001
 -0.007  -0.068   0.001  -0.005   2.055  -0.001   0.005  -0.073  -0.009  -0.027   0.010  -0.069  -0.014   0.001  -0.000   0.000
  0.002   0.003  -0.063  -0.004  -0.001   0.015   0.003   0.002   0.018   0.032   0.004   0.019   0.011   0.003   0.005   0.000
 -0.006   0.027  -0.004  -0.071   0.005   0.003   0.019  -0.001   0.021   0.012   0.001   0.022  -0.000   0.004   0.002  -0.001
 -0.004   0.017  -0.002   0.005  -0.073   0.002  -0.001   0.019   0.014   0.020   0.001   0.031  -0.000   0.003   0.004   0.000
 -0.007   0.073  -0.054  -0.028  -0.009   0.018   0.021   0.014   0.771  -0.018  -0.002   0.157  -0.045   0.151  -0.006  -0.003
 -0.012   0.108  -0.086  -0.002  -0.027   0.032   0.012   0.020  -0.018   0.789   0.044   0.101   0.026  -0.006   0.152   0.009
 -0.001   0.019  -0.015  -0.025   0.010   0.004   0.001   0.001  -0.002   0.044   0.322   0.028   0.005  -0.002   0.009   0.058
  0.015   0.005  -0.024  -0.052  -0.069   0.019   0.022   0.031   0.157   0.101   0.028   0.854   0.022   0.034   0.021   0.006
 -0.008   0.048  -0.039   0.008  -0.014   0.011  -0.000  -0.000  -0.045   0.026   0.005   0.022   0.332  -0.011   0.003  -0.000
  0.000   0.016  -0.002  -0.000   0.001   0.003   0.004   0.003   0.151  -0.006  -0.002   0.034  -0.011   0.032  -0.001  -0.001
  0.001   0.024  -0.003   0.002  -0.000   0.005   0.002   0.004  -0.006   0.152   0.009   0.021   0.003  -0.001   0.032   0.002
  0.001   0.005  -0.001   0.001   0.000   0.000  -0.001   0.000  -0.003   0.009   0.058   0.006  -0.000  -0.001   0.002   0.011
  0.004   0.000   0.001   0.002   0.002   0.004   0.003   0.004   0.034   0.021   0.007   0.176   0.004   0.008   0.005   0.002
 -0.002   0.012  -0.003   0.002   0.002   0.002  -0.000  -0.001  -0.012   0.003  -0.000   0.003   0.059  -0.003   0.001  -0.000
  0.021  -0.275   0.252   0.009  -0.021  -0.176  -0.051  -0.006  -0.208  -0.367   0.046  -0.291  -0.292  -0.022  -0.055   0.010
  0.003  -0.732  -0.190   0.040   0.102   0.043  -0.077  -0.120  -1.020  -0.701  -0.187  -0.619   0.097  -0.197  -0.132  -0.037
  0.001  -0.176   0.169   0.121   0.005  -0.129  -0.080  -0.021  -0.272  -0.294  -0.156  -0.489  -0.049  -0.043  -0.043  -0.027
 -0.045   0.571  -0.043  -0.300   0.102   0.044   0.202  -0.025   0.413   0.139  -0.192   0.288   0.016   0.088   0.030  -0.036
  0.017  -0.262  -0.015  -0.075   0.203  -0.015  -0.013  -0.155  -0.182  -0.488  -0.181  -0.225  -0.015  -0.040  -0.103  -0.032
 -0.027  -0.005  -0.079   0.125  -0.059   0.003  -0.067  -0.001   0.084  -0.252   0.024   0.091  -0.413   0.018  -0.054   0.007
 -0.029   0.291  -0.110   0.033  -0.142   0.077  -0.013   0.113  -0.083   0.479  -0.037   0.359  -0.062  -0.015   0.097  -0.006
 -0.025   0.300  -0.315  -0.027   0.021   0.198   0.058   0.007   0.246   0.428  -0.050   0.316   0.331   0.026   0.062  -0.011
 -0.009   0.788   0.215  -0.058  -0.137  -0.049   0.084   0.132   1.136   0.785   0.212   0.669  -0.100   0.216   0.146   0.041
 -0.003   0.194  -0.217  -0.150  -0.008   0.146   0.089   0.022   0.316   0.333   0.177   0.528   0.058   0.048   0.047   0.030
  0.054  -0.644   0.060   0.372  -0.119  -0.050  -0.227   0.030  -0.444  -0.154   0.210  -0.336  -0.025  -0.094  -0.033   0.040
 -0.022   0.297   0.010   0.081  -0.251   0.016   0.012   0.172   0.203   0.533   0.195   0.259   0.013   0.044   0.112   0.035
  0.027   0.009   0.081  -0.141   0.063  -0.002   0.072   0.001  -0.084   0.277  -0.027  -0.095   0.457  -0.019   0.058  -0.008
  0.033  -0.324   0.137  -0.041   0.185  -0.087   0.016  -0.128   0.090  -0.522   0.032  -0.402   0.061   0.017  -0.104   0.005
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.004  -0.007  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.002   0.002   0.000  -0.003   0.000  -0.000   0.000   0.000
 -0.000  -0.002   0.000   0.000  -0.000   0.001  -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   0.001   0.000  -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   0.001  -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  -0.000   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   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.003  -0.001   0.002   0.002   0.002   0.001  -0.000   0.000
  0.000   0.002  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.001   0.001   0.002   0.003   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.002   0.001  -0.005  -0.001  -0.007   0.000   0.000  -0.000
 -0.000  -0.003  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.002   0.002  -0.001  -0.001  -0.002   0.000   0.000  -0.000
  0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.002   0.003  -0.007  -0.002  -0.007   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  -0.000
  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  -0.001  -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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.017   0.010  -0.006   0.010  -0.005   0.001  -0.005  -0.038  -0.007  -0.002  -0.011  -0.016  -0.005  -0.001  -0.000
 -0.001   0.013   0.005   0.001  -0.001  -0.004  -0.003  -0.001  -0.042  -0.028  -0.001  -0.005  -0.010  -0.005  -0.001   0.001
 -0.000  -0.011  -0.007   0.007   0.009  -0.000  -0.002  -0.003   0.008   0.014   0.003  -0.020  -0.003   0.000   0.001   0.000
 -0.004  -0.001   0.003   0.001   0.028   0.001   0.005  -0.010   0.007   0.019  -0.018  -0.032  -0.005  -0.001   0.003  -0.003
 -0.001   0.013   0.007  -0.012  -0.015  -0.001   0.004   0.003   0.008   0.001  -0.012   0.021   0.007   0.000  -0.001  -0.003
 -0.001  -0.016   0.017   0.014   0.002  -0.006  -0.005   0.001  -0.026  -0.035  -0.009  -0.005  -0.029   0.001  -0.002  -0.003
  0.000  -0.004  -0.006  -0.003  -0.002   0.001   0.001   0.002  -0.015   0.012  -0.005   0.002   0.003  -0.001   0.004  -0.002
  0.000   0.020  -0.011   0.006  -0.011   0.005  -0.001   0.005   0.039   0.007   0.003   0.012   0.016   0.006   0.001   0.000
  0.001  -0.011  -0.002  -0.003  -0.001   0.003   0.003   0.001   0.038   0.027  -0.004   0.007   0.003   0.005   0.001  -0.002
  0.001   0.013   0.007  -0.008  -0.009  -0.000   0.003   0.003  -0.008  -0.015  -0.003   0.019   0.003  -0.000  -0.001  -0.000
  0.005   0.002  -0.004   0.001  -0.025  -0.001  -0.005   0.009  -0.009  -0.019   0.023   0.031   0.011   0.000  -0.002   0.004
  0.001  -0.009  -0.006   0.012   0.014   0.000  -0.004  -0.003  -0.014  -0.004   0.017  -0.019  -0.001  -0.001   0.001   0.004
  0.002   0.019  -0.017  -0.014  -0.002   0.007   0.005  -0.001   0.022   0.030   0.016   0.004   0.036  -0.002   0.002   0.004
 -0.000   0.006   0.005   0.003   0.004  -0.000  -0.001  -0.002   0.011  -0.011   0.009  -0.000   0.003   0.000  -0.003   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     -49.58     23.29
 species Ce NT=   1 L=   0     0.944    -0.088
 species Ce NT=   1 L=   1     0.968     0.014
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.970     0.975
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.933



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.054   5.820   1.075   2.037  10.986
    2        2.022   5.813   0.860   1.360  10.056
    3        2.086   5.816   1.141   2.114  11.158
    4        2.037   5.829   1.040   1.108  10.014
    5        2.057   5.810   1.186   1.376  10.429
    6        2.063   5.827   1.271   1.230  10.391
    7        2.055   5.788   0.748   0.762   9.354
    8        2.036   5.823   1.085   1.192  10.135
    9       10.157   6.056   3.900   5.534  25.648
   10        2.031   5.828   0.993   1.163  10.015
   11        2.075   5.814   1.332   1.619  10.839
   12        2.130   5.828   1.587   2.333  11.879
   13        2.033   5.818   1.020   1.110   9.980
   14        2.262   5.751   0.680   0.474   9.167
   15        2.036   5.822   0.965   1.227  10.051
   16        2.031   5.805   0.994   1.168   9.998
   17        1.703   0.179   0.260   0.296   2.439
   18        2.071   5.821   1.276   1.225  10.393
   19        2.024   5.823   0.978   1.085   9.910
   20        2.354   5.771   0.959   1.680  10.764
   21        2.046   5.795   1.056   1.055   9.953
   22        2.027   5.821   0.965   1.112   9.926
   23        2.316   5.569   3.819   5.023  16.726
   24        2.051   5.818   1.002   5.506  14.378
   25        2.036   5.826   1.080   1.147  10.089
   26        2.024   5.821   0.996   1.065   9.905
   27        2.025   5.822   0.948   1.047   9.841
   28        2.029   5.829   0.942   0.953   9.753
   29        2.021   5.817   0.893   0.861   9.592
   30        2.027   5.819   0.959   1.231  10.037
   31        2.047   5.827   0.983   1.202  10.060
   32        2.056   5.829   1.279   1.288  10.452
   33        1.590   3.315   0.000   0.000   4.905
   34        1.579   3.364   0.000   0.000   4.943
   35        1.586   3.286   0.000   0.000   4.872
   36        1.573   3.361   0.000   0.000   4.934
   37        1.571   3.335   0.000   0.000   4.906
   38        1.580   3.401   0.000   0.000   4.980
   39        1.579   3.389   0.000   0.000   4.968
   40        1.586   3.363   0.000   0.000   4.949
   41        1.586   3.388   0.000   0.000   4.974
   42        1.574   3.395   0.000   0.000   4.970
   43        1.573   3.396   0.000   0.000   4.969
   44        1.559   3.153   0.000   0.000   4.711
   45        1.591   3.396   0.000   0.000   4.987
   46        2.568   6.447   0.000   0.000   9.014
   47        1.581   3.431   0.000   0.000   5.013
   48        1.584   3.394   0.000   0.000   4.978
   49        1.578   3.386   0.000   0.000   4.964
   50        1.610   3.165   0.000   0.000   4.775
   51        1.582   3.322   0.000   0.000   4.904
   52        1.612   3.570   0.000   0.000   5.182
   53        1.623   3.507   0.000   0.000   5.129
   54        1.581   3.370   0.000   0.000   4.951
   55        1.570   3.385   0.000   0.000   4.955
   56        1.572   3.365   0.000   0.000   4.937
   57        1.621   3.449   0.000   0.000   5.070
   58        1.646   3.656   0.000   0.000   5.302
   59        1.579   3.385   0.000   0.000   4.964
   60        1.585   3.204   0.000   0.000   4.789
   61        1.576   3.334   0.000   0.000   4.910
   62        1.579   3.395   0.000   0.000   4.974
   63        1.592   3.394   0.000   0.000   4.986
   64        1.587   3.416   0.000   0.000   5.002
   65        1.572   3.399   0.000   0.000   4.970
   66        1.588   3.385   0.000   0.000   4.974
   67        1.589   3.432   0.000   0.000   5.021
   68        1.624   3.233   0.000   0.000   4.857
   69        1.600   3.287   0.000   0.000   4.887
   70        1.573   3.375   0.000   0.000   4.948
   71        1.614   3.475   0.000   0.000   5.089
   72        1.603   3.478   0.000   0.000   5.081
   73        1.578   3.337   0.000   0.000   4.915
   74        1.584   3.375   0.000   0.000   4.959
   75        1.587   3.367   0.000   0.000   4.954
   76        1.577   3.437   0.000   0.000   5.014
   77        1.549   2.835   0.000   0.000   4.384
   78        1.581   3.420   0.000   0.000   5.001
   79        1.591   3.172   0.000   0.000   4.763
   80        1.580   3.343   0.000   0.000   4.923
   81        1.575   3.342   0.000   0.000   4.917
   82        1.584   3.381   0.000   0.000   4.965
   83        1.576   3.354   0.000   0.000   4.930
   84        1.584   3.435   0.000   0.000   5.020
   85        1.583   3.373   0.000   0.000   4.956
   86        1.677   3.848   0.000   0.000   5.525
   87        1.588   3.265   0.000   0.000   4.853
   88        1.577   3.416   0.000   0.000   4.994
   89        1.576   3.384   0.000   0.000   4.960
   90        1.581   3.390   0.000   0.000   4.971
   91        1.607   3.478   0.000   0.000   5.085
   92        1.571   3.404   0.000   0.000   4.976
   93        1.583   3.420   0.000   0.000   5.003
   94        1.581   3.445   0.000   0.000   5.027
   95        1.621   3.490   0.000   0.000   5.110
--------------------------------------------------
tot        175.034 396.325  38.273  51.584 661.217



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.001  -0.001  -0.002  -0.213  -0.216
    2       -0.001   0.001   0.001  -0.091  -0.091
    3        0.000   0.002   0.013  -0.072  -0.056
    4       -0.000  -0.000  -0.002   0.021   0.019
    5        0.001   0.002   0.002  -0.044  -0.039
    6       -0.000   0.005   0.002  -0.018  -0.012
    7        0.002  -0.002  -0.001  -0.016  -0.017
    8        0.000   0.000   0.001  -0.004  -0.003
    9        0.020   0.007   0.054   0.039   0.120
   10       -0.001   0.001  -0.001  -0.020  -0.021
   11        0.000   0.001   0.005  -0.050  -0.044
   12        0.001   0.002   0.011  -0.190  -0.177
   13       -0.000  -0.000   0.000   0.033   0.033
   14       -0.020   0.002  -0.006  -0.021  -0.045
   15        0.001   0.001   0.001  -0.000   0.002
   16        0.001   0.001   0.003   0.008   0.014
   17       -0.014   0.001  -0.005   0.010  -0.009
   18        0.003   0.002  -0.001   0.006   0.011
   19       -0.001   0.001  -0.002  -0.044  -0.046
   20        0.009  -0.005  -0.011  -0.039  -0.045
   21       -0.001  -0.001   0.000  -0.049  -0.050
   22       -0.001   0.001   0.001  -0.024  -0.023
   23        0.003   0.003   0.004  -0.149  -0.139
   24       -0.000   0.001   0.000   0.091   0.091
   25       -0.001  -0.001   0.002  -0.020  -0.020
   26       -0.003  -0.001   0.001  -0.008  -0.010
   27       -0.000   0.002  -0.004  -0.007  -0.009
   28       -0.000  -0.000   0.002  -0.008  -0.007
   29        0.000   0.000  -0.002  -0.000  -0.002
   30       -0.001   0.001   0.001  -0.006  -0.006
   31       -0.001   0.000   0.003  -0.045  -0.043
   32       -0.000   0.001   0.000  -0.007  -0.006
   33        0.002   0.045   0.000   0.000   0.047
   34       -0.000  -0.006   0.000   0.000  -0.007
   35       -0.000   0.035   0.000   0.000   0.035
   36        0.000   0.020   0.000   0.000   0.021
   37       -0.000   0.011   0.000   0.000   0.011
   38        0.001   0.013   0.000   0.000   0.015
   39        0.000   0.002   0.000   0.000   0.003
   40       -0.001  -0.016   0.000   0.000  -0.018
   41       -0.000   0.006   0.000   0.000   0.005
   42        0.001   0.020   0.000   0.000   0.021
   43        0.000  -0.008   0.000   0.000  -0.008
   44        0.000   0.064   0.000   0.000   0.064
   45        0.000   0.007   0.000   0.000   0.007
   46       -0.001   0.001   0.000   0.000   0.000
   47       -0.000  -0.001   0.000   0.000  -0.001
   48       -0.000  -0.010   0.000   0.000  -0.010
   49        0.000   0.010   0.000   0.000   0.010
   50        0.001   0.005   0.000   0.000   0.006
   51        0.003   0.055   0.000   0.000   0.058
   52       -0.000  -0.002   0.000   0.000  -0.002
   53        0.002   0.041   0.000   0.000   0.043
   54        0.000   0.009   0.000   0.000   0.009
   55        0.001   0.026   0.000   0.000   0.027
   56       -0.000  -0.007   0.000   0.000  -0.007
   57       -0.001  -0.010   0.000   0.000  -0.011
   58        0.001  -0.003   0.000   0.000  -0.003
   59        0.000   0.007   0.000   0.000   0.007
   60       -0.000   0.087   0.000   0.000   0.086
   61        0.001   0.024   0.000   0.000   0.024
   62       -0.000   0.006   0.000   0.000   0.006
   63       -0.000   0.000   0.000   0.000   0.000
   64        0.001   0.016   0.000   0.000   0.017
   65        0.001   0.006   0.000   0.000   0.006
   66        0.000   0.008   0.000   0.000   0.009
   67       -0.000   0.010   0.000   0.000   0.010
   68        0.000   0.046   0.000   0.000   0.046
   69        0.002   0.103   0.000   0.000   0.105
   70       -0.000  -0.005   0.000   0.000  -0.005
   71       -0.000   0.008   0.000   0.000   0.008
   72        0.000   0.011   0.000   0.000   0.011
   73        0.001   0.031   0.000   0.000   0.032
   74        0.000   0.001   0.000   0.000   0.002
   75        0.001  -0.011   0.000   0.000  -0.010
   76       -0.000  -0.008   0.000   0.000  -0.009
   77        0.000  -0.096   0.000   0.000  -0.096
   78       -0.000  -0.002   0.000   0.000  -0.002
   79       -0.001   0.010   0.000   0.000   0.009
   80       -0.001  -0.005   0.000   0.000  -0.006
   81        0.000   0.004   0.000   0.000   0.004
   82        0.005   0.130   0.000   0.000   0.135
   83        0.000  -0.006   0.000   0.000  -0.006
   84       -0.000  -0.001   0.000   0.000  -0.001
   85       -0.001  -0.019   0.000   0.000  -0.020
   86        0.001  -0.006   0.000   0.000  -0.005
   87        0.002   0.070   0.000   0.000   0.072
   88       -0.000   0.010   0.000   0.000   0.010
   89        0.000   0.002   0.000   0.000   0.002
   90       -0.000   0.005   0.000   0.000   0.005
   91        0.000   0.008   0.000   0.000   0.008
   92        0.000   0.011   0.000   0.000   0.011
   93       -0.000   0.010   0.000   0.000   0.010
   94       -0.000  -0.001   0.000   0.000  -0.001
   95        0.001   0.004   0.000   0.000   0.005
--------------------------------------------------
tot          0.017   0.799   0.067  -0.936  -0.053

    CHARGE:  cpu time      0.0813: real time      0.0814
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     59.7475: real time     59.7824
    FORNL :  cpu time      0.6571: real time      0.6578
    STRESS:  cpu time      1.9489: real time      1.9504
    FORCOR:  cpu time      0.3228: real time      0.3228
    FORHAR:  cpu time      0.0271: real time      0.0271
    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  -17910.17804-16764.73267-17920.02252   853.59642   765.30573   -81.84807
  Hartree  5164.00331  4667.55623  4763.18656   462.95546   424.87420  -162.66839
  E(xc)   -2781.79739 -2785.30455 -2782.35840     1.10253     1.60585     0.01399
  Local   -2723.64451 -2795.61433 -2311.05719 -1258.52940 -1233.05821   288.65792
  n-local   771.37137   672.90192   791.13998   -19.01395   -20.97770   -10.09219
  augment  -252.56506  -184.13404  -248.37943    -2.06890   -10.48232    -1.53801
  Kinetic 15370.53393 15391.38816 15359.66407     6.13174    10.33471    -0.05680
  Fock    -1043.34044 -1082.10143 -1041.94147    -4.91156    -4.33797    -2.12611
  -------------------------------------------------------------------------------------
  Total     954.55526  1480.13140   970.40369    39.26233   -66.73572    30.34232
  in kB    1237.50615  1918.87445  1258.05240    50.90054   -86.51764    39.33644
  external pressure =     1471.48 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
 -----------------------------------------------------------------------------------------------
   -.976E+02 0.671E+00 -.178E+03   0.109E+03 0.376E+02 0.116E+03   -.154E+01 -.128E+01 -.247E+01   -.688E+01 -.372E+02 0.656E+02
   -.129E+03 -.151E+03 -.375E+02   0.839E+02 0.106E+03 0.483E+01   0.164E+01 -.795E+00 -.476E+00   0.431E+02 0.472E+02 0.323E+02
   -.200E+03 0.214E+03 0.111E+03   0.169E+03 -.181E+03 -.104E+03   0.250E+01 -.282E+01 0.808E+00   0.332E+02 -.356E+02 -.122E+02
   0.724E+02 -.494E+02 -.101E+03   -.767E+02 0.641E+02 0.761E+02   0.157E+01 -.625E-01 -.469E+00   0.250E+01 -.145E+02 0.287E+02
   0.629E+02 -.281E+03 -.186E+03   -.282E+02 0.180E+03 0.744E+02   0.299E+01 -.124E+01 -.419E+01   -.386E+02 0.103E+03 0.115E+03
   -.637E+02 -.146E+03 -.260E+03   0.141E+03 0.109E+03 0.156E+03   0.206E+01 0.374E+01 -.150E+01   -.737E+02 0.385E+02 0.107E+03
   0.113E+03 0.185E+03 -.177E+03   -.135E+03 -.147E+03 0.162E+03   -.306E+01 -.506E+00 0.136E+01   0.240E+02 -.403E+02 0.171E+02
   0.127E+03 -.101E+03 -.248E+02   -.105E+03 0.110E+03 0.151E+02   -.178E+01 0.394E+00 0.172E+01   -.225E+02 -.116E+02 0.757E+01
   0.393E+03 -.722E+03 0.371E+03   -.355E+03 0.151E+04 -.418E+03   -.278E+01 -.220E+03 0.172E+02   -.523E+02 0.501E+02 -.466E+02
   0.167E+02 -.111E+03 0.163E+03   -.263E+02 0.827E+02 -.152E+03   -.874E+00 0.126E+01 -.156E+01   0.111E+02 0.290E+02 -.923E+01
   -.448E+01 0.173E+03 0.516E+02   0.281E+02 -.118E+03 -.204E+01   0.475E+00 -.172E+00 0.112E+01   -.233E+02 -.601E+02 -.459E+02
   -.264E+03 -.231E+03 -.225E+03   0.217E+03 0.182E+03 0.247E+03   0.445E+01 0.323E+01 0.588E+01   0.552E+02 0.509E+02 -.139E+02
   -.202E+03 0.700E+01 -.585E+01   0.154E+03 0.404E+02 0.426E+01   0.251E+01 0.416E+00 -.697E+00   0.465E+02 -.460E+02 0.119E+01
   -.124E+02 -.657E+01 -.159E+03   -.595E+02 -.112E+02 0.807E+02   -.157E+01 0.207E+00 -.842E+00   0.713E+02 0.168E+02 0.783E+02
   0.843E+02 0.253E+03 -.199E+03   -.572E+02 -.155E+03 0.116E+03   -.606E+00 0.118E+01 -.747E+00   -.292E+02 -.100E+03 0.869E+02
   -.223E+03 -.155E+03 0.467E+02   0.139E+03 0.699E+02 -.385E+02   0.103E+01 -.123E+01 -.157E+01   0.832E+02 0.890E+02 -.720E+01
   -.667E+02 0.141E+03 -.779E+02   0.981E+02 -.173E+03 0.111E+03   -.518E+01 0.321E+01 -.556E+01   -.315E+02 0.318E+02 -.319E+02
   -.503E+02 0.202E+03 0.449E+02   0.133E+03 -.994E+02 -.419E+02   0.366E+01 0.344E+01 -.331E+00   -.829E+02 -.106E+03 -.926E+00
   0.944E+02 0.700E+01 0.652E+02   -.107E+03 0.897E+01 -.406E+02   -.210E+01 0.446E+00 0.158E+00   0.153E+02 -.169E+02 -.248E+02
   0.370E+02 -.474E+03 0.355E+03   0.127E+02 0.376E+03 -.234E+03   0.109E+01 0.160E+01 -.298E+00   -.554E+02 0.998E+02 -.120E+03
   0.238E+03 0.874E+02 0.315E+03   -.169E+03 -.127E+03 -.216E+03   -.340E+01 -.206E+01 -.244E+01   -.665E+02 0.412E+02 -.997E+02
   0.292E+02 0.423E+02 0.140E+03   -.387E+02 -.923E+01 -.123E+03   -.302E+01 0.116E+01 -.331E-02   0.143E+02 -.350E+02 -.176E+02
   0.278E+03 0.110E+03 0.234E+03   -.254E+03 -.864E+02 -.264E+03   0.424E+01 0.957E+01 0.619E+01   -.521E+02 -.472E+02 -.558E+01
   -.322E+02 -.215E+03 -.579E+00   0.359E+02 0.158E+03 0.703E+00   -.129E+01 -.268E+00 -.140E+01   -.203E+01 0.568E+02 0.119E+01
   -.138E+02 0.407E+02 -.493E+02   -.197E+02 -.754E+02 0.453E+02   -.292E+01 -.132E+01 -.976E+00   0.363E+02 0.362E+02 0.656E+01
   -.205E+02 0.119E+03 0.980E+02   -.468E+02 -.335E+02 -.888E+02   -.108E+01 0.233E+01 -.873E+00   0.675E+02 -.868E+02 -.733E+01
   -.204E+03 0.257E+02 0.138E+03   0.127E+03 -.277E+02 -.617E+02   -.471E+00 0.240E+00 0.161E+01   0.780E+02 0.860E+00 -.786E+02
   0.750E+02 0.233E+03 0.189E+03   -.650E+02 -.153E+03 -.117E+03   0.310E+00 0.419E+00 0.148E+00   -.123E+02 -.820E+02 -.744E+02
   -.122E+02 -.880E+02 -.687E+02   -.174E+01 0.512E+02 0.681E+02   0.112E+01 -.146E+01 0.201E+01   0.136E+02 0.392E+02 -.214E+01
   0.323E+02 0.867E+02 -.114E+02   0.389E-01 -.113E+03 -.196E+01   0.172E+01 -.129E+01 0.103E+01   -.370E+02 0.271E+02 0.107E+02
   -.116E+03 0.227E+03 -.105E+03   0.116E+03 -.178E+03 0.108E+03   0.104E+00 -.195E+00 0.134E+01   0.214E+01 -.512E+02 -.443E+01
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   0.306E+03 -.254E+03 -.708E+02   -.283E+03 0.247E+03 0.528E+02   0.122E+02 -.711E+01 0.131E+00   -.470E+02 0.243E+02 0.220E+02
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   0.359E+02 0.439E+02 0.406E+02   -.710E+02 -.290E+02 -.400E+02   0.393E+01 0.113E+01 -.148E+00   0.308E+02 -.164E+02 -.743E+00
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   -.172E+03 0.312E+03 -.229E+03   0.190E+03 -.281E+03 0.223E+03   -.941E+01 0.150E+02 -.107E+02   0.560E+01 -.628E+02 0.301E+02
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   -.443E+02 -.216E+03 -.141E+03   0.779E+02 0.193E+03 0.106E+03   -.389E+01 -.595E+01 -.201E+01   -.278E+02 0.323E+02 0.369E+02
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   0.628E+02 -.484E+02 -.142E+03   -.648E+02 0.218E+02 0.123E+03   0.645E+00 0.415E+01 -.401E+01   0.107E+00 0.219E+02 0.266E+02
   0.600E+02 -.937E+01 -.339E+03   -.147E+02 -.643E+02 0.268E+03   0.150E+01 0.593E+01 -.100E+02   -.520E+02 0.648E+02 0.910E+02
   -.947E+02 0.463E+02 0.445E+02   0.125E+03 -.295E+02 -.601E+02   -.225E+01 -.114E+01 0.171E+01   -.261E+02 -.168E+02 0.132E+02
   -.107E+02 0.988E+02 -.607E+02   -.796E+01 -.734E+02 0.680E+02   0.306E+00 0.223E+01 -.299E+01   0.185E+02 -.289E+02 -.311E+01
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   0.238E+03 -.313E+03 0.113E+03   -.212E+03 0.281E+03 -.929E+02   0.693E+01 -.154E+02 0.645E+01   -.365E+02 0.574E+02 -.280E+02
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   -.171E+03 -.116E+03 0.664E+02   0.114E+03 0.528E+02 -.493E+01   -.366E+00 -.148E+01 -.513E+01   0.656E+02 0.701E+02 -.603E+02
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   -.103E+03 -.107E+03 -.738E+02   0.733E+02 0.476E+02 0.269E+02   -.221E+01 -.444E+01 0.225E+01   0.334E+02 0.643E+02 0.447E+02
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   -.328E+02 0.177E+03 0.180E+03   0.398E+02 -.135E+03 -.154E+03   -.184E+01 -.220E+01 0.244E+01   -.240E+01 -.467E+02 -.354E+02
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 -----------------------------------------------------------------------------------------------
   -.580E+02 0.286E+03 -.815E+02   0.853E-13 -.114E-12 0.256E-12   -.714E+01 -.840E+02 -.527E+02   0.666E+02 -.276E+03 0.152E+03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.31182      0.25705     10.72401         2.485202     -0.771709      0.914094
      8.01150      2.79591      0.00934        -0.175733      0.809639     -0.990175
      8.03866      0.21370      2.48611         5.764685     -6.378236     -4.135216
     -0.01301      0.11366     10.41063         0.231239      0.235777      2.622683
      2.47411      2.63643     10.71046        -0.223897      0.405543     -1.420933
      5.29286      5.21301      0.04759         7.062105      7.126559      0.650734
      8.16907      8.22661     10.40652        -2.169797     -2.346718      3.634361
      2.81863      0.02515      2.56898        -3.403806     -2.254611      0.426684
      6.51076      1.92407      3.75314       -17.747667    662.278111    -80.857429
      8.02830      5.23134      2.74540         0.418735      2.447594     -0.278236
      5.28027     10.60284      5.31249         1.358382     -5.515732      5.758082
      7.86260      2.59903      5.17165        14.711622      7.354059     16.564992
      7.94186      0.00024      7.93791         0.903514      2.168417     -1.462036
      0.08964      5.40625      0.09554        -2.214156     -0.793520     -1.093735
      2.92644      8.10937      0.05109        -3.093472     -1.264978      2.324049
      0.06945      2.54582      2.73836         1.041415      2.412410     -1.456251
      2.90260      5.17283      2.92184        -5.359371      2.946143     -4.078115
      5.17561      7.97107      2.83282         4.387078      1.799529      2.080802
      0.07682      0.02324      5.41367        -0.247981     -0.475451     -0.063875
      3.04121      2.44217      5.28249        -4.767573      3.746278      1.205560
      5.38982      5.49699      5.68797        -2.544891     -0.432875     -4.069478
      8.03541      8.11218      5.27466         0.677791     -0.382120     -0.805452
      3.01752      0.03214      8.31838       -23.762803    -11.672233    -28.434223
      5.26415      2.61394      8.05291         0.835323      0.316075     -1.177012
      8.15901      5.42840      7.85499        -1.206708     -0.140893      1.188085
      0.07428      8.09379      2.60831        -1.021681      1.824787      0.875171
      0.11164      5.60847      5.27482         0.544953     -0.648704     -0.281506
      2.62702      8.27961      5.59390        -1.960586     -1.951014     -2.751485
     -0.12196      2.87727      7.76112         1.093168      0.695730     -0.153175
      2.69734      5.55329      8.19905        -2.561880     -0.727080     -1.448252
      5.31031      8.19641      8.06194         2.077570     -2.547182      0.033988
      0.05451      8.21092      8.14876         3.503138     -4.793178     -5.191487
      9.23900      4.33037      4.36165        -0.358398     -0.818375     -3.363737
      1.18752      7.10456      4.07545         5.296120     -6.096701     -1.410266
      1.40327      4.36604      6.67033        -0.504605      0.411820     -1.335523
      6.68303      6.41698      4.00913        -1.651194      0.308470      0.824346
      9.46284      9.41969      4.03970        -0.192600      0.394458     -0.164697
      1.55217      1.09544      4.26088        -0.392799      2.507102     -2.682525
      6.51960      3.93717      6.63079         0.333227      0.117469     -0.332767
      9.29062      7.04771      6.75024         0.690052     -3.366526     -1.031647
      1.34061      9.64601      6.92484        -1.275777     -1.224928     -3.188353
      9.33159      4.25215      9.33475        -0.754802     -3.127433     -0.542589
      1.33863      6.91971      9.48143         1.811816      0.866395      0.512192
      1.49460      3.93361      1.32864         6.857252      5.378121      9.717700
      4.04635      9.30719      3.89308        -2.043811      0.983648      0.654991
      6.51667      1.11455      3.83227         3.510833   -662.770410     66.366503
      3.88076      6.91864      6.96537         0.654725     -0.436340     -0.893326
      6.53994      9.49150      6.78971         0.994966     -1.783294     -1.438509
      9.46951      1.49253      6.42854        -0.450310     -0.847099      0.855092
      4.06606      4.09414      9.43558        -2.390715     -1.266929     -2.997803
      6.62940      6.50031      8.98251        -0.288829      2.268535      1.304260
      9.77035      9.13461      9.40140        -3.010693      4.367501      2.155646
      1.74736      1.11245      8.94446       -10.546869      9.595840      4.078463
      6.70387      4.13539      1.31731         1.109096     -0.683854      0.430026
      9.37568      6.89461      1.51327         0.158516     -0.096264     -0.370132
      1.47064      9.41709      1.30373        -0.171662     -0.934935      0.015822
      3.88516      1.05935      7.14264         4.679177      8.189601     -7.972115
      3.86772      9.70519      9.17644        13.028449    -14.558333     11.690291
      6.82079      1.51640      9.29817        -0.852300     -0.415402      0.409512
      4.23235      6.80665      1.60078       -11.127478    -10.558877      2.855299
      6.80215      9.51817      1.28777        -0.655103      1.120932     -1.008061
      9.40061      1.43926      1.25924         0.182425      1.065932     -1.029912
      3.73522      1.26435      1.26681         1.273559      2.211048      0.046901
      6.51159      1.36885      1.26734         0.009458      0.799989     -0.799116
      9.59548      4.07854      1.59113        -1.060434     -1.269740      1.069151
      9.37157      1.47995      3.88608         1.129731     -0.636928     -0.082354
      1.31524      1.28208      0.91197        -1.185840      0.101934      3.140207
      4.12631      3.85179      0.56179        -5.075450     -2.039313      8.557415
      6.39851      6.88039      1.43811         1.131227     -1.320933     -0.501879
      9.47024      9.72758      1.07920         0.137892     -0.844884      0.774582
      4.01449      0.84934      4.29731        -1.820365      3.692428     -3.168820
      6.57598      3.71583      3.76699        -2.772399      7.992013     -0.100546
      9.28456      6.75667      4.04701         1.150817      0.371314     -0.264603
      6.49667      1.20248      6.50889         1.172887      0.891292      1.710291
      9.24254      4.20874      6.49657         1.163741     -0.827577      2.349609
      9.39526      1.21389      9.04305         0.672026      1.031472      0.844467
      1.51281      6.61457      1.36626         8.808095     -3.669099      8.376091
      4.09215      9.54312      1.23802         0.672386     -0.832353      0.286988
      0.98759      3.71312      4.23161         8.085276      5.731378     -4.777478
      4.05249      7.10727      4.39725        -4.431802     -9.121024     -2.759907
      6.71182      9.51357      3.87961         0.039769     -0.184125      1.012447
      1.50896      1.50934      6.72352        -2.246599      1.598003     -2.536210
      3.88096      4.00920      6.63638         0.331918      0.735881     -1.690022
      6.67275      6.82459      6.61205        -0.257531      0.716900     -0.698965
      9.34784      9.16590      6.80298        -1.004288      4.811468     -0.705953
      3.67691      0.99806      9.14188        20.231022     26.973114     22.878955
      6.54312      4.00254      9.22065         1.523212     -0.489058      0.346449
      9.28124      6.64494      9.26930         0.512356      1.759060      0.271262
      1.37704      9.52843      4.01782         0.306123     -1.258194      0.013026
      1.33824      6.88662      7.00480         0.444741     -0.014309     -2.746164
      3.94110      9.71311      6.97767         2.457845     -7.390052     -6.602964
      1.21683      4.10760      9.25039         1.282483     -1.539592     -0.096833
      4.15592      6.74292      9.65715        -1.449844      1.261341     -0.732059
      6.61419      9.80740      9.29331         0.026372     -2.222213      0.847963
      1.78432      9.77477      9.18949        -8.531015     -9.079787      5.498678
 -----------------------------------------------------------------------------------
    total drift:                                5.344916     -4.399016      2.211427


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -969.56616491 eV

  energy  without entropy=     -969.49486922  energy(sigma->0) =     -969.53051707

 d Force =-0.3926327E+03[-0.108E+04, 0.298E+03]  d Energy =-0.9867186E+02-0.294E+03
 d Force =-0.1470194E+04[-0.587E+04, 0.292E+04]  d Ewald  =-0.1538660E+04 0.685E+02


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


    POTLOK:  cpu time      4.1363: real time      4.1383


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


 Steepest descent step on ions:
 trial-energy change:   98.671860  1 .order  392.632704 -297.615828 1082.881237
  (g-gl).g = 0.298E+03      g.g   = 0.298E+03  gl.gl    = 0.000E+00
 g(Force)  = 0.298E+03   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.21559  (harmonic =   0.21559) maximal distance =0.39145931
 next E    = -1100.318927   (d E  = -32.08090)


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


    WAVPRE:  cpu time      0.0275: real time      0.1936
    FEWALD:  cpu time      0.0047: real time      0.0047

 real space projection operators:
  total allocation   :      64544.56 KBytes
  max/ min on nodes  :       4804.69       3634.44

    ORTHCH:  cpu time      0.2148: real time      0.2148
     LOOP+:  cpu time   1333.0236: real time   1334.5673


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




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


    POTLOK:  cpu time      0.2667: real time      0.2668
    SETDIJ:  cpu time      3.8350: real time      3.8371
     EDDAV:  cpu time     27.6417: real time     27.6629
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0838: real time      0.0838
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.8299: real time     31.8533

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.5075539E+03  (-0.2345216E+04)
 number of electron     761.9999980 magnetization       0.0000001
 augmentation part        7.8564301 magnetization      -1.0780760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11311.29482515
  -exchange      EXHF   =      2003.17764959
  -V(xc)+E(xc)   XCENC  =      1531.52066206
  PAW double counting   =     96127.04116791   -95536.76850933
  entropy T*S    EENTRO =        -0.02980147
  eigenvalues    EBANDS =     -3880.84116396
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -285.39672432 eV

  energy without entropy =     -285.36692285  energy(sigma->0) =     -285.38182358
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2814: real time      0.2972
    SETDIJ:  cpu time      3.8258: real time      3.8276
     EDDAV:  cpu time     26.7352: real time     26.7539
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0772: real time      0.0780
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.9217: real time     30.9588

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.5799253E+03  (-0.8555666E+03)
 number of electron     761.9999982 magnetization      -0.0000001
 augmentation part       -5.7958167 magnetization      -0.5164499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -10953.86319549
  -exchange      EXHF   =      1948.48102118
  -V(xc)+E(xc)   XCENC  =      1506.22907909
  PAW double counting   =     84084.49444295   -83575.33878592
  entropy T*S    EENTRO =        -0.02776663
  eigenvalues    EBANDS =     -4657.09489792
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -865.32200671 eV

  energy without entropy =     -865.29424008  energy(sigma->0) =     -865.30812340
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2782: real time      0.2962
    SETDIJ:  cpu time      3.8790: real time      3.8809
     EDDAV:  cpu time     27.9078: real time     27.9287
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.1450: real time     32.1858

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.1395447E+03  (-0.2920862E+03)
 number of electron     761.9999983 magnetization       0.0000002
 augmentation part       -8.5598564 magnetization      -0.2058019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -10893.89438008
  -exchange      EXHF   =      2026.32407402
  -V(xc)+E(xc)   XCENC  =      1508.54174264
  PAW double counting   =     75015.94701132   -74496.09038342
  entropy T*S    EENTRO =        -0.02660788
  eigenvalues    EBANDS =     -4947.46629482
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.86674217 eV

  energy without entropy =    -1004.84013430  energy(sigma->0) =    -1004.85343824
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2791: real time      0.2954
    SETDIJ:  cpu time      3.8068: real time      3.8088
     EDDAV:  cpu time     27.6322: real time     27.6532
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7986: real time     31.8379

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.1806230E+02  (-0.1223445E+03)
 number of electron     761.9999984 magnetization       0.0000002
 augmentation part       -3.1721306 magnetization      -0.1551988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11211.08697801
  -exchange      EXHF   =      2112.38997105
  -V(xc)+E(xc)   XCENC  =      1531.25742500
  PAW double counting   =     70325.96510646   -69777.82009028
  entropy T*S    EENTRO =        -0.01205978
  eigenvalues    EBANDS =     -4749.29591504
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -986.80444457 eV

  energy without entropy =     -986.79238480  energy(sigma->0) =     -986.79841469
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2795: real time      0.2941
    SETDIJ:  cpu time      3.7497: real time      3.7515
     EDDAV:  cpu time     26.9032: real time     26.9223
       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     31.0154: real time     31.0510

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1316356E+03  (-0.7490396E+03)
 number of electron     761.9999985 magnetization       0.0000001
 augmentation part        2.8707732 magnetization      -0.1269036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11374.52385860
  -exchange      EXHF   =      2057.45799936
  -V(xc)+E(xc)   XCENC  =      1533.39013186
  PAW double counting   =     68981.73116435   -68478.42288805
  entropy T*S    EENTRO =        -0.09957695
  eigenvalues    EBANDS =     -4619.77106845
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1118.44000046 eV

  energy without entropy =    -1118.34042351  energy(sigma->0) =    -1118.39021198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2963: real time      0.2964
    SETDIJ:  cpu time      3.8123: real time      3.8143
     EDDAV:  cpu time     27.3073: real time     27.3279
       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     31.4959: real time     31.5187

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1152396E+03  (-0.1815719E+03)
 number of electron     761.9999984 magnetization      -0.0000001
 augmentation part       -8.0904628 magnetization       0.4415143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11282.50410096
  -exchange      EXHF   =      2009.63374023
  -V(xc)+E(xc)   XCENC  =      1525.11680542
  PAW double counting   =     66429.89384217   -65920.13690646
  entropy T*S    EENTRO =        -0.00227506
  eigenvalues    EBANDS =     -4546.99958694
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.20038558 eV

  energy without entropy =    -1003.19811052  energy(sigma->0) =    -1003.19924805
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2811: real time      0.2959
    SETDIJ:  cpu time      3.8363: real time      3.8385
     EDDAV:  cpu time     27.0877: real time     27.1078
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0792
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2858: real time     31.3238

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1922302E+02  (-0.1814445E+03)
 number of electron     761.9999983 magnetization       0.0000001
 augmentation part      -10.2516483 magnetization       0.2711401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11240.76900245
  -exchange      EXHF   =      2061.97236522
  -V(xc)+E(xc)   XCENC  =      1529.02815691
  PAW double counting   =     65965.41987127   -65438.00683262
  entropy T*S    EENTRO =        -0.02549199
  eigenvalues    EBANDS =     -4643.39452515
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -983.97736278 eV

  energy without entropy =     -983.95187079  energy(sigma->0) =     -983.96461679
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2806: real time      0.2957
    SETDIJ:  cpu time      3.7495: real time      3.7514
     EDDAV:  cpu time     27.9615: real time     27.9822
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0804: real time      0.0804
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.0743: real time     32.1120

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.1966324E+02  (-0.5854131E+02)
 number of electron     761.9999986 magnetization       0.0000001
 augmentation part       -3.5828732 magnetization       0.2605067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11273.37879796
  -exchange      EXHF   =      2075.09957569
  -V(xc)+E(xc)   XCENC  =      1534.99092827
  PAW double counting   =     65347.61273294   -64793.74394303
  entropy T*S    EENTRO =        -0.00057273
  eigenvalues    EBANDS =     -4676.01862667
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.64060746 eV

  energy without entropy =    -1003.64003473  energy(sigma->0) =    -1003.64032110
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2824: real time      0.2974
    SETDIJ:  cpu time      3.7571: real time      3.7592
     EDDAV:  cpu time     26.6396: real time     26.6590
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0811: real time      0.0811
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.7625: real time     30.7989

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.1536475E+03  (-0.7965534E+03)
 number of electron     761.9999986 magnetization      -0.0000002
 augmentation part        4.1946005 magnetization       0.4880682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11386.62945302
  -exchange      EXHF   =      2057.43698952
  -V(xc)+E(xc)   XCENC  =      1534.21310707
  PAW double counting   =     65769.16718900   -65270.74678688
  entropy T*S    EENTRO =        -0.08888745
  eigenvalues    EBANDS =     -4642.43836250
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1157.28810824 eV

  energy without entropy =    -1157.19922079  energy(sigma->0) =    -1157.24366452
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2812: real time      0.2961
    SETDIJ:  cpu time      3.7946: real time      3.7963
     EDDAV:  cpu time     27.3518: real time     27.3713
       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     31.5077: real time     31.5437

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1217919E+03  (-0.2908299E+03)
 number of electron     761.9999984 magnetization      -0.0000000
 augmentation part       -3.7586710 magnetization       0.8052936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11331.39838013
  -exchange      EXHF   =      2015.51791989
  -V(xc)+E(xc)   XCENC  =      1527.19070411
  PAW double counting   =     64744.00096531   -64242.18698746
  entropy T*S    EENTRO =        -0.01610139
  eigenvalues    EBANDS =     -4530.40240765
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1035.49619129 eV

  energy without entropy =    -1035.48008990  energy(sigma->0) =    -1035.48814059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2940: real time      0.2942
    SETDIJ:  cpu time      3.8665: real time      3.8686
     EDDAV:  cpu time     26.5554: real time     26.5748
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7969: real time     30.8186

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.4815412E+02  (-0.5258124E+03)
 number of electron     761.9999983 magnetization      -0.0000002
 augmentation part       -2.4515123 magnetization      -0.4720937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11308.48734262
  -exchange      EXHF   =      2055.76532468
  -V(xc)+E(xc)   XCENC  =      1530.09260999
  PAW double counting   =     65344.42070565   -64855.67225567
  entropy T*S    EENTRO =        -0.06137116
  eigenvalues    EBANDS =     -4631.50608313
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1083.65031620 eV

  energy without entropy =    -1083.58894504  energy(sigma->0) =    -1083.61963062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2830: real time      0.2996
    SETDIJ:  cpu time      3.8426: real time      3.8446
     EDDAV:  cpu time     27.7307: real time     27.7524
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0780: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9365: real time     31.9768

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.2851836E+02  (-0.2450580E+03)
 number of electron     761.9999985 magnetization       0.0000001
 augmentation part       -1.7531212 magnetization      -0.0390446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11347.05786056
  -exchange      EXHF   =      2056.33597771
  -V(xc)+E(xc)   XCENC  =      1532.17423435
  PAW double counting   =     64789.28718405   -64273.09061041
  entropy T*S    EENTRO =        -0.00002913
  eigenvalues    EBANDS =     -4594.57894490
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1055.13195286 eV

  energy without entropy =    -1055.13192373  energy(sigma->0) =    -1055.13193830
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3000: real time      0.3002
    SETDIJ:  cpu time      3.7436: real time      3.7457
     EDDAV:  cpu time     26.4084: real time     26.4276
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0808: real time      0.0808
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5353: real time     30.5567

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) :-0.8022096E+02  (-0.7608110E+03)
 number of electron     761.9999985 magnetization      -0.0000004
 augmentation part        1.3114738 magnetization      -1.0440601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11431.11688851
  -exchange      EXHF   =      2066.10014690
  -V(xc)+E(xc)   XCENC  =      1535.06302876
  PAW double counting   =     65575.79395555   -65097.32136244
  entropy T*S    EENTRO =        -0.06757945
  eigenvalues    EBANDS =     -4565.60231397
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1135.35291713 eV

  energy without entropy =    -1135.28533769  energy(sigma->0) =    -1135.31912741
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2830: real time      0.2963
    SETDIJ:  cpu time      3.8031: real time      3.8046
     EDDAV:  cpu time     27.4736: real time     27.4924
       DOS:  cpu time      0.0019: real time      0.0018
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6411: real time     31.6747

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.1342732E+03  (-0.1223229E+03)
 number of electron     761.9999984 magnetization       0.0000000
 augmentation part       -4.6290900 magnetization      -0.8418267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11338.23962594
  -exchange      EXHF   =      2026.20346597
  -V(xc)+E(xc)   XCENC  =      1530.81646515
  PAW double counting   =     64544.34173561   -64039.09160794
  entropy T*S    EENTRO =        -0.03555889
  eigenvalues    EBANDS =     -4506.87266321
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.07969321 eV

  energy without entropy =    -1001.04413432  energy(sigma->0) =    -1001.06191377
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2800: real time      0.2967
    SETDIJ:  cpu time      3.7991: real time      3.8011
     EDDAV:  cpu time     26.7626: real time     26.7820
       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     30.9227: real time     30.9608

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.1223248E+03  (-0.6575281E+03)
 number of electron     761.9999985 magnetization      -0.0000002
 augmentation part        2.2480654 magnetization      -0.8097761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11338.20503254
  -exchange      EXHF   =      2062.00899100
  -V(xc)+E(xc)   XCENC  =      1533.32922423
  PAW double counting   =     65188.45340131   -64708.28433093
  entropy T*S    EENTRO =        -0.03591546
  eigenvalues    EBANDS =     -4642.46893339
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1123.40449976 eV

  energy without entropy =    -1123.36858430  energy(sigma->0) =    -1123.38654203
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2826: real time      0.2959
    SETDIJ:  cpu time      3.8416: real time      3.8434
     EDDAV:  cpu time     26.9955: real time     27.0139
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.2009: real time     31.2343

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.3066831E+01  (-0.5033452E+03)
 number of electron     761.9999985 magnetization      -0.0000003
 augmentation part        0.8723089 magnetization      -0.0313141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11399.09694626
  -exchange      EXHF   =      2040.31224563
  -V(xc)+E(xc)   XCENC  =      1531.49772009
  PAW double counting   =     64909.51218671   -64426.16467096
  entropy T*S    EENTRO =        -0.00184498
  eigenvalues    EBANDS =     -4564.32811711
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1126.47133086 eV

  energy without entropy =    -1126.46948587  energy(sigma->0) =    -1126.47040836
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2801: real time      0.2944
    SETDIJ:  cpu time      3.8335: real time      3.8355
     EDDAV:  cpu time     26.5561: real time     26.5735
       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     30.7521: real time     30.7858

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.2345099E+02  (-0.6050035E+03)
 number of electron     761.9999985 magnetization      -0.0000002
 augmentation part       -2.3963969 magnetization      -0.6104250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11375.00427698
  -exchange      EXHF   =      2039.24422206
  -V(xc)+E(xc)   XCENC  =      1529.71047002
  PAW double counting   =     65531.30292199   -65062.32989856
  entropy T*S    EENTRO =        -0.08692321
  eigenvalues    EBANDS =     -4547.65495443
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1103.02034308 eV

  energy without entropy =    -1102.93341987  energy(sigma->0) =    -1102.97688147
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2949: real time      0.2950
    SETDIJ:  cpu time      3.8161: real time      3.8177
     EDDAV:  cpu time     27.5919: real time     27.6114
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.7834: real time     31.8046

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.9931470E+02  (-0.1158081E+03)
 number of electron     761.9999983 magnetization      -0.0000002
 augmentation part       -4.1646340 magnetization      -0.1766190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11307.46085689
  -exchange      EXHF   =      2042.60570399
  -V(xc)+E(xc)   XCENC  =      1529.56651684
  PAW double counting   =     64707.51669509   -64196.41418623
  entropy T*S    EENTRO =        -0.00761632
  eigenvalues    EBANDS =     -4561.30999462
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.70564211 eV

  energy without entropy =    -1003.69802579  energy(sigma->0) =    -1003.70183395
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2780: real time      0.2953
    SETDIJ:  cpu time      3.7831: real time      3.7852
     EDDAV:  cpu time     26.3002: real time     26.3192
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.4421: real time     30.4803

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.1694571E+03  (-0.8062800E+03)
 number of electron     761.9999985 magnetization       0.0000003
 augmentation part        4.2014388 magnetization      -0.7753356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11356.10849491
  -exchange      EXHF   =      2068.38095807
  -V(xc)+E(xc)   XCENC  =      1533.83610554
  PAW double counting   =     65530.52468990   -65060.96816227
  entropy T*S    EENTRO =        -0.06412014
  eigenvalues    EBANDS =     -4670.56177058
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.16269835 eV

  energy without entropy =    -1173.09857821  energy(sigma->0) =    -1173.13063828
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2804: real time      0.2962
    SETDIJ:  cpu time      3.8626: real time      3.8639
     EDDAV:  cpu time     27.3356: real time     27.3529
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0942: real time      0.0942
    MIXING:  cpu time      0.0011: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5756: real time     31.6101

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.1225842E+03  (-0.3262443E+03)
 number of electron     761.9999985 magnetization      -0.0000003
 augmentation part       -3.6173561 magnetization       0.3503796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11367.28748238
  -exchange      EXHF   =      2026.44315546
  -V(xc)+E(xc)   XCENC  =      1529.59240786
  PAW double counting   =     64885.39306116   -64403.32105665
  entropy T*S    EENTRO =        -0.01461950
  eigenvalues    EBANDS =     -4503.18207361
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1050.57851163 eV

  energy without entropy =    -1050.56389212  energy(sigma->0) =    -1050.57120187
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2806: real time      0.2949
    SETDIJ:  cpu time      3.8219: real time      3.8237
     EDDAV:  cpu time     26.5446: real time     26.5635
       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     30.7297: real time     30.7647

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.1005787E+02  (-0.3872943E+03)
 number of electron     761.9999984 magnetization       0.0000001
 augmentation part       -6.0482829 magnetization       0.1046113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11350.00686084
  -exchange      EXHF   =      2051.36134983
  -V(xc)+E(xc)   XCENC  =      1530.46458521
  PAW double counting   =     65226.94454088   -64735.54782578
  entropy T*S    EENTRO =        -0.09269214
  eigenvalues    EBANDS =     -4545.44183897
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1040.52064578 eV

  energy without entropy =    -1040.42795364  energy(sigma->0) =    -1040.47429971
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2787: real time      0.2952
    SETDIJ:  cpu time      3.7989: real time      3.8010
     EDDAV:  cpu time     27.7542: real time     27.7732
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0783: real time      0.0788
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.9123: real time     31.9503

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.3670997E+02  (-0.9920171E+02)
 number of electron     761.9999983 magnetization      -0.0000005
 augmentation part       -3.6623352 magnetization      -0.1004564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11312.28145861
  -exchange      EXHF   =      2056.01704711
  -V(xc)+E(xc)   XCENC  =      1532.32197491
  PAW double counting   =     64625.49220324   -64096.37320084
  entropy T*S    EENTRO =        -0.03994919
  eigenvalues    EBANDS =     -4590.74538778
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.81067513 eV

  energy without entropy =    -1003.77072594  energy(sigma->0) =    -1003.79070054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.7659: real time      3.7677
     EDDAV:  cpu time     26.3403: real time     26.3575
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0813: real time      0.0813
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.4851: real time     30.5044

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) :-0.1687907E+03  (-0.8388121E+03)
 number of electron     761.9999985 magnetization      -0.0000002
 augmentation part        3.6404690 magnetization      -0.0031109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11345.58941607
  -exchange      EXHF   =      2057.35286344
  -V(xc)+E(xc)   XCENC  =      1534.07458679
  PAW double counting   =     65394.09946116   -64917.43541656
  entropy T*S    EENTRO =        -0.08722429
  eigenvalues    EBANDS =     -4676.81428043
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.60132992 eV

  energy without entropy =    -1172.51410563  energy(sigma->0) =    -1172.55771778
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2789: real time      0.2960
    SETDIJ:  cpu time      3.8290: real time      3.8308
     EDDAV:  cpu time     27.3339: real time     27.3523
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5228: real time     31.5602

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1562976E+03  (-0.1665388E+03)
 number of electron     761.9999985 magnetization      -0.0000003
 augmentation part       -7.6298527 magnetization      -0.3078139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11309.89084564
  -exchange      EXHF   =      2019.77621718
  -V(xc)+E(xc)   XCENC  =      1527.86947933
  PAW double counting   =     64460.53079299   -63965.21300122
  entropy T*S    EENTRO =        -0.00027535
  eigenvalues    EBANDS =     -4531.17424286
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.30377955 eV

  energy without entropy =    -1016.30350420  energy(sigma->0) =    -1016.30364187
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2950: real time      0.2951
    SETDIJ:  cpu time      3.8202: real time      3.8219
     EDDAV:  cpu time     26.6212: real time     26.6380
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0801: real time      0.0801
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8189: real time     30.8375

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.1682699E+02  (-0.2265227E+03)
 number of electron     761.9999984 magnetization      -0.0000001
 augmentation part      -10.2584859 magnetization      -0.3104769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11299.82628842
  -exchange      EXHF   =      2064.09640625
  -V(xc)+E(xc)   XCENC  =      1530.48995909
  PAW double counting   =     64816.55709363   -64301.19409391
  entropy T*S    EENTRO =        -0.03305493
  eigenvalues    EBANDS =     -4591.36490301
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -999.47678525 eV

  energy without entropy =     -999.44373033  energy(sigma->0) =     -999.46025779
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2788: real time      0.2944
    SETDIJ:  cpu time      3.7285: real time      3.7298
     EDDAV:  cpu time     27.9939: real time     28.0139
       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     32.0829: real time     32.1197

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.6598950E+01  (-0.5880585E+02)
 number of electron     761.9999984 magnetization      -0.0000002
 augmentation part       -3.5948155 magnetization       0.0180024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11294.32149811
  -exchange      EXHF   =      2070.90340462
  -V(xc)+E(xc)   XCENC  =      1534.64517954
  PAW double counting   =     64413.85238989   -63865.58878471
  entropy T*S    EENTRO =        -0.03239951
  eigenvalues    EBANDS =     -4647.33212267
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.07573491 eV

  energy without entropy =    -1006.04333540  energy(sigma->0) =    -1006.05953516
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2788: real time      0.2931
    SETDIJ:  cpu time      3.8000: real time      3.8018
     EDDAV:  cpu time     26.5449: real time     26.5613
       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     30.7050: real time     30.7375

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.1609209E+03  (-0.8447818E+03)
 number of electron     761.9999983 magnetization      -0.0000001
 augmentation part        6.3614405 magnetization      -0.0633848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11331.93481846
  -exchange      EXHF   =      2052.45802646
  -V(xc)+E(xc)   XCENC  =      1533.74695142
  PAW double counting   =     64984.62303148   -64496.90434954
  entropy T*S    EENTRO =        -0.05341522
  eigenvalues    EBANDS =     -4690.73018072
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1166.99665856 eV

  energy without entropy =    -1166.94324333  energy(sigma->0) =    -1166.96995094
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2803: real time      0.2964
    SETDIJ:  cpu time      3.8312: real time      3.8325
     EDDAV:  cpu time     27.0262: real time     27.0439
       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     31.2179: real time     31.2529

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.5196214E+02  (-0.4873049E+03)
 number of electron     761.9999982 magnetization      -0.0000004
 augmentation part       -2.0231483 magnetization       0.1099030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11342.51691914
  -exchange      EXHF   =      2011.48360578
  -V(xc)+E(xc)   XCENC  =      1525.60450530
  PAW double counting   =     64316.65371127   -63835.11180029
  entropy T*S    EENTRO =        -0.00184510
  eigenvalues    EBANDS =     -4572.94387360
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.03451975 eV

  energy without entropy =    -1115.03267464  energy(sigma->0) =    -1115.03359720
  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      3.8222: real time      3.8241
     EDDAV:  cpu time     26.5355: real time     26.5524
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0828: real time      0.0828
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.7374: real time     30.7564

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.5294936E+02  (-0.4604244E+03)
 number of electron     761.9999983 magnetization      -0.0000001
 augmentation part       -4.2687553 magnetization       0.0382693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11331.48687414
  -exchange      EXHF   =      2049.83948998
  -V(xc)+E(xc)   XCENC  =      1527.41038698
  PAW double counting   =     64903.66390077   -64415.86125148
  entropy T*S    EENTRO =        -0.08799532
  eigenvalues    EBANDS =     -4577.36090797
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1062.08515515 eV

  energy without entropy =    -1061.99715983  energy(sigma->0) =    -1062.04115749
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2973: real time      0.2979
    SETDIJ:  cpu time      3.8071: real time      3.8085
     EDDAV:  cpu time     27.8312: real time     27.8497
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.0158: real time     32.0363

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) : 0.1597761E+02  (-0.2293738E+03)
 number of electron     761.9999984 magnetization      -0.0000006
 augmentation part       -2.6999174 magnetization       0.0633831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11335.07795359
  -exchange      EXHF   =      2061.65942233
  -V(xc)+E(xc)   XCENC  =      1531.40384712
  PAW double counting   =     64554.18806438   -64035.27201402
  entropy T*S    EENTRO =        -0.01033075
  eigenvalues    EBANDS =     -4604.79667775
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1046.10754624 eV

  energy without entropy =    -1046.09721550  energy(sigma->0) =    -1046.10238087
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2785: real time      0.2958
    SETDIJ:  cpu time      3.7768: real time      3.7782
     EDDAV:  cpu time     26.4805: real time     26.4984
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0847: real time      0.0847
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6230: real time     30.6596

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.1273980E+03  (-0.8369845E+03)
 number of electron     761.9999985 magnetization      -0.0000002
 augmentation part        5.5652835 magnetization      -0.0849710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11368.33826329
  -exchange      EXHF   =      2059.76422358
  -V(xc)+E(xc)   XCENC  =      1534.47425079
  PAW double counting   =     65191.13596098   -64718.00670153
  entropy T*S    EENTRO =        -0.09223283
  eigenvalues    EBANDS =     -4654.24089129
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.50555756 eV

  energy without entropy =    -1173.41332473  energy(sigma->0) =    -1173.45944115
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2955: real time      0.2956
    SETDIJ:  cpu time      3.8410: real time      3.8431
     EDDAV:  cpu time     27.4966: real time     27.5155
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0837: real time      0.0837
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7191: real time     31.7401

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.1699918E+03  (-0.1952095E+03)
 number of electron     761.9999982 magnetization      -0.0000007
 augmentation part       -7.7462143 magnetization      -0.1487880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11332.56126767
  -exchange      EXHF   =      2011.66788458
  -V(xc)+E(xc)   XCENC  =      1527.32891514
  PAW double counting   =     64304.95265774   -63815.21860832
  entropy T*S    EENTRO =        -0.00039017
  eigenvalues    EBANDS =     -4481.48101595
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.51372861 eV

  energy without entropy =    -1003.51333845  energy(sigma->0) =    -1003.51353353
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2961
    SETDIJ:  cpu time      3.8185: real time      3.8204
     EDDAV:  cpu time     26.6538: real time     26.6720
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0839: real time      0.0839
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8378: real time     30.8748

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.1757623E+00  (-0.2396210E+03)
 number of electron     761.9999981 magnetization      -0.0000003
 augmentation part       -5.3042744 magnetization      -0.5464888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11313.11321292
  -exchange      EXHF   =      2062.22281350
  -V(xc)+E(xc)   XCENC  =      1530.49789541
  PAW double counting   =     64807.57176895   -64297.11584206
  entropy T*S    EENTRO =        -0.02305333
  eigenvalues    EBANDS =     -4575.52795647
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.68949090 eV

  energy without entropy =    -1003.66643756  energy(sigma->0) =    -1003.67796423
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2956
    SETDIJ:  cpu time      3.7887: real time      3.7906
     EDDAV:  cpu time     26.5528: real time     26.5690
       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     30.7005: real time     30.7353

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.3706960E+02  (-0.2318080E+03)
 number of electron     761.9999981 magnetization      -0.0000008
 augmentation part       -1.2596766 magnetization       0.1825510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11337.84050653
  -exchange      EXHF   =      2058.28314058
  -V(xc)+E(xc)   XCENC  =      1533.68450321
  PAW double counting   =     64666.12004718   -64146.90274967
  entropy T*S    EENTRO =        -0.00004683
  eigenvalues    EBANDS =     -4595.90157275
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1040.75908878 eV

  energy without entropy =    -1040.75904195  energy(sigma->0) =    -1040.75906536
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2967
    SETDIJ:  cpu time      3.7751: real time      3.7767
     EDDAV:  cpu time     26.3263: real time     26.3451
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0803: real time      0.0803
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.4800: real time     30.5010

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.1272307E+03  (-0.8275803E+03)
 number of electron     761.9999983 magnetization       0.0000004
 augmentation part        5.3229299 magnetization      -0.5629818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11372.98671173
  -exchange      EXHF   =      2058.05110341
  -V(xc)+E(xc)   XCENC  =      1535.15993802
  PAW double counting   =     65213.39450594   -64742.55597866
  entropy T*S    EENTRO =        -0.08535152
  eigenvalues    EBANDS =     -4640.76542048
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.98981899 eV

  energy without entropy =    -1167.90446747  energy(sigma->0) =    -1167.94714323
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2945
    SETDIJ:  cpu time      3.8259: real time      3.8278
     EDDAV:  cpu time     27.3377: real time     27.3580
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0823: real time      0.0823
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5293: real time     31.5650

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.1606218E+03  (-0.1959032E+03)
 number of electron     761.9999983 magnetization      -0.0000010
 augmentation part       -9.4600169 magnetization      -0.2787347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11342.81633642
  -exchange      EXHF   =      2014.29860083
  -V(xc)+E(xc)   XCENC  =      1528.22150326
  PAW double counting   =     64483.57486515   -63995.94400234
  entropy T*S    EENTRO =        -0.00030484
  eigenvalues    EBANDS =     -4476.50044503
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.36802336 eV

  energy without entropy =    -1007.36771852  energy(sigma->0) =    -1007.36787094
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2963: real time      0.2971
    SETDIJ:  cpu time      3.8502: real time      3.8520
     EDDAV:  cpu time     26.8368: real time     26.8552
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0792: real time      0.0796
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0649: real time     31.0862

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2724671E+02  (-0.1063800E+03)
 number of electron     761.9999982 magnetization      -0.0000001
 augmentation part       -9.4526959 magnetization      -0.6498571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11300.69809207
  -exchange      EXHF   =      2065.33586132
  -V(xc)+E(xc)   XCENC  =      1531.25714577
  PAW double counting   =     64673.28244430   -64148.93943412
  entropy T*S    EENTRO =        -0.00112924
  eigenvalues    EBANDS =     -4582.15620737
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -980.12131538 eV

  energy without entropy =     -980.12018614  energy(sigma->0) =     -980.12075076
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2973
    SETDIJ:  cpu time      3.7253: real time      3.7272
     EDDAV:  cpu time     26.7139: real time     26.7338
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0826: real time      0.0826
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8024: real time     30.8432

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.2590616E+02  (-0.9236274E+02)
 number of electron     761.9999982 magnetization      -0.0000009
 augmentation part       -2.8588947 magnetization       0.0678688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11319.60739989
  -exchange      EXHF   =      2071.46585141
  -V(xc)+E(xc)   XCENC  =      1535.74765351
  PAW double counting   =     64475.23778236   -63931.25255529
  entropy T*S    EENTRO =        -0.00218719
  eigenvalues    EBANDS =     -4619.41471417
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.02747324 eV

  energy without entropy =    -1006.02528605  energy(sigma->0) =    -1006.02637964
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2963
    SETDIJ:  cpu time      3.7759: real time      3.7776
     EDDAV:  cpu time     26.3291: real time     26.3497
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0812: real time      0.0812
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.4704: real time     30.5073

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.1578279E+03  (-0.7930368E+03)
 number of electron     761.9999984 magnetization       0.0000005
 augmentation part        5.1871101 magnetization      -0.0571164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11353.71189659
  -exchange      EXHF   =      2053.26436735
  -V(xc)+E(xc)   XCENC  =      1534.92497511
  PAW double counting   =     64906.90345973   -64422.37277475
  entropy T*S    EENTRO =        -0.07594508
  eigenvalues    EBANDS =     -4664.58561453
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1163.85533272 eV

  energy without entropy =    -1163.77938764  energy(sigma->0) =    -1163.81736018
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2946
    SETDIJ:  cpu time      3.8616: real time      3.8638
     EDDAV:  cpu time     27.2859: real time     27.3055
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     31.4275: real time     31.4653

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) : 0.1680035E+03  (-0.1395060E+03)
 number of electron     761.9999984 magnetization       0.0000005
 augmentation part        5.1871101 magnetization      -0.0571164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54512.31486197
  -Hartree energ DENC   =    -11311.86293957
  -exchange      EXHF   =      2007.93456700
  -V(xc)+E(xc)   XCENC  =      1526.25737590
  PAW double counting   =     64202.98709836   -63706.89563822
  entropy T*S    EENTRO =        -0.02839998
  eigenvalues    EBANDS =     -4496.04199112
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -995.85183159 eV

  energy without entropy =     -995.82343161  energy(sigma->0) =     -995.83763160
  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 -71.4275       2 -60.2571       3 -71.5135       4 -71.6074       5 -72.0617
       6 -70.8525       7 -61.8340       8 -71.7327       9 -77.0821      10 -65.5806
      11 -69.2658      12 -70.2444      13 -71.1160      14 -72.4252      15 -72.4650
      16 -72.0501      17 -55.4836      18 -61.3020      19 -71.3284      20 -72.8732
      21 -74.1452      22 -66.4412      23 -71.7421      24 -71.6448      25 -70.6421
      26 -72.1980      27 -72.0825      28 -71.5848      29 -67.7245      30 -73.2390
      31 -71.6255      32 -70.7210      33 -61.4066      34 -62.5280      35 -64.2532
      36 -61.6956      37 -60.9029      38 -62.7602      39 -62.8639      40 -60.6225
      41 -62.2167      42 -62.1095      43 -62.5997      44 -62.8976      45 -61.7595
      46 -62.5093      47 -62.1092      48 -61.8927      49 -62.5468      50 -62.9269
      51 -62.2576      52 -63.6802      53 -63.4809      54 -62.3904      55 -61.6222
      56 -62.6293      57 -62.4193      58 -61.4815      59 -61.7815      60 -64.1418
      61 -61.0832      62 -64.1475      63 -61.4600      64 -62.4349      65 -61.8680
      66 -61.3424      67 -62.7317      68 -69.1125      69 -61.4442      70 -66.5815
      71 -63.2736      72 -64.9595      73 -60.9107      74 -62.5099      75 -62.3319
      76 -62.5207      77 -61.7690      78 -60.9244      79 -64.1667      80 -63.8383
      81 -62.2542      82 -63.4767      83 -63.5768      84 -62.4484      85 -61.1174
      86 -63.0018      87 -62.5843      88 -61.4795      89 -61.6542      90 -64.1442
      91 -62.0065      92 -62.4514      93 -61.6982      94 -61.0249      95 -62.0105



 E-fermi :   7.9308     XC(G=0):  -9.3394     alpha+bet :-16.8580

 Fermi energy:         7.7996798091

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -34.4598      1.00000
      2     -31.4539      1.00000
      3     -30.7394      1.00000
      4     -30.6740      1.00000
      5     -29.9583      1.00000
      6     -29.8541      1.00000
      7     -29.8191      1.00000
      8     -29.6920      1.00000
      9     -29.5992      1.00000
     10     -29.5884      1.00000
     11     -29.5016      1.00000
     12     -29.3985      1.00000
     13     -29.3344      1.00000
     14     -29.2942      1.00000
     15     -29.2257      1.00000
     16     -29.1873      1.00000
     17     -29.0443      1.00000
     18     -28.9284      1.00000
     19     -28.9134      1.00000
     20     -28.8599      1.00000
     21     -28.7763      1.00000
     22     -28.7328      1.00000
     23     -28.6242      1.00000
     24     -28.5298      1.00000
     25     -27.9566      1.00000
     26     -27.3658      1.00000
     27     -25.9809      1.00000
     28     -25.6956      1.00000
     29     -23.4008      1.00000
     30     -23.2149      1.00000
     31     -22.9737      1.00000
     32     -21.7984      1.00000
     33     -20.5642      1.00000
     34     -17.6611      1.00000
     35     -17.5833      1.00000
     36     -17.3727      1.00000
     37     -17.2245      1.00000
     38     -16.9686      1.00000
     39     -16.8780      1.00000
     40     -16.8012      1.00000
     41     -16.7289      1.00000
     42     -16.6846      1.00000
     43     -16.5383      1.00000
     44     -16.4621      1.00000
     45     -16.3951      1.00000
     46     -16.2862      1.00000
     47     -16.2567      1.00000
     48     -16.1677      1.00000
     49     -16.1287      1.00000
     50     -16.1144      1.00000
     51     -16.0818      1.00000
     52     -15.9731      1.00000
     53     -15.9071      1.00000
     54     -15.8226      1.00000
     55     -15.7626      1.00000
     56     -15.6776      1.00000
     57     -15.6379      1.00000
     58     -15.5488      1.00000
     59     -15.5334      1.00000
     60     -15.4264      1.00000
     61     -15.4152      1.00000
     62     -15.3585      1.00000
     63     -15.2787      1.00000
     64     -15.2381      1.00000
     65     -15.2156      1.00000
     66     -15.1577      1.00000
     67     -15.0840      1.00000
     68     -15.0222      1.00000
     69     -14.9476      1.00000
     70     -14.8474      1.00000
     71     -14.8017      1.00000
     72     -14.7537      1.00000
     73     -14.6800      1.00000
     74     -14.6226      1.00000
     75     -14.4736      1.00000
     76     -14.4314      1.00000
     77     -14.3912      1.00000
     78     -14.3852      1.00000
     79     -14.2861      1.00000
     80     -14.2132      1.00000
     81     -14.1737      1.00000
     82     -14.0478      1.00000
     83     -13.9614      1.00000
     84     -13.9218      1.00000
     85     -13.8758      1.00000
     86     -13.7853      1.00000
     87     -13.7259      1.00000
     88     -13.4724      1.00000
     89     -13.3857      1.00000
     90     -13.2818      1.00000
     91     -13.1913      1.00000
     92     -13.0757      1.00000
     93     -12.9023      1.00000
     94     -12.7876      1.00000
     95     -12.6459      1.00000
     96     -12.5848      1.00000
     97     -12.4863      1.00000
     98     -12.2973      1.00000
     99     -12.1911      1.00000
    100     -12.1416      1.00000
    101     -12.1075      1.00000
    102     -11.9588      1.00000
    103     -11.9317      1.00000
    104     -11.8382      1.00000
    105     -11.6267      1.00000
    106     -11.5595      1.00000
    107     -11.4837      1.00000
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    110     -11.3303      1.00000
    111     -11.3049      1.00000
    112     -11.2421      1.00000
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    114     -11.1445      1.00000
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    116     -11.0160      1.00000
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    118     -10.9106      1.00000
    119     -10.8408      1.00000
    120     -10.8182      1.00000
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    122     -10.7679      1.00000
    123     -10.6963      1.00000
    124     -10.6801      1.00000
    125     -10.6477      1.00000
    126     -10.5950      1.00000
    127     -10.5730      1.00000
    128     -10.5241      1.00000
    129     -10.4871      1.00000
    130     -10.4111      1.00000
    131     -10.2562      1.00000
    132     -10.1849      1.00000
    133     -10.1405      1.00000
    134     -10.1337      1.00000
    135     -10.0780      1.00000
    136      -9.9623      1.00000
    137      -9.9197      1.00000
    138      -9.8799      1.00000
    139      -9.8000      1.00000
    140      -9.7522      1.00000
    141      -9.7107      1.00000
    142      -9.6017      1.00000
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    146      -9.3186      1.00000
    147      -9.2829      1.00000
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    154      -8.8674      1.00000
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    156      -8.6706      1.00000
    157      -8.6481      1.00000
    158      -8.6360      1.00000
    159      -8.5601      1.00000
    160      -8.5328      1.00000
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    162      -8.4056      1.00000
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    177      -6.9848      1.00000
    178      -6.8844      1.00000
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    180      -6.1540      1.00000
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    182      -5.6984      1.00000
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    186      -5.3238      1.00000
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    189      -4.8105      1.00000
    190      -4.6694      1.00000
    191      -4.5657      1.00000
    192      -1.5525      1.00000
    193      -1.1043      1.00000
    194      -0.9463      1.00000
    195      -0.7369      1.00000
    196      -0.4724      1.00000
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    200      -0.3091      1.00000
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    210       0.3610      1.00000
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    214       0.5713      1.00000
    215       0.5855      1.00000
    216       0.6130      1.00000
    217       0.6471      1.00000
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    232       1.1353      1.00000
    233       1.1548      1.00000
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    235       1.2360      1.00000
    236       1.2694      1.00000
    237       1.2889      1.00000
    238       1.3109      1.00000
    239       1.3500      1.00000
    240       1.3712      1.00000
    241       1.3917      1.00000
    242       1.4130      1.00000
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    244       1.4866      1.00000
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    248       1.6181      1.00000
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    250       1.6736      1.00000
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    256       1.8602      1.00000
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    267       2.1357      1.00000
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    270       2.2479      1.00000
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    275       2.3591      1.00000
    276       2.3930      1.00000
    277       2.4018      1.00000
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    279       2.4401      1.00000
    280       2.4735      1.00000
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    295       2.9555      1.00000
    296       2.9945      1.00000
    297       3.0008      1.00000
    298       3.0109      1.00000
    299       3.0345      1.00000
    300       3.0764      1.00000
    301       3.0985      1.00000
    302       3.1357      1.00000
    303       3.1505      1.00000
    304       3.1940      1.00000
    305       3.2008      1.00000
    306       3.2267      1.00000
    307       3.2330      1.00000
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    309       3.3131      1.00000
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    315       3.4640      1.00000
    316       3.4817      1.00000
    317       3.4968      1.00000
    318       3.5207      1.00000
    319       3.5526      1.00000
    320       3.5776      1.00000
    321       3.6000      1.00000
    322       3.6233      1.00000
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    327       3.7508      1.00000
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    329       3.7942      1.00000
    330       3.8508      1.00000
    331       3.8521      1.00000
    332       3.8745      1.00000
    333       3.9235      1.00000
    334       3.9506      1.00000
    335       3.9781      1.00000
    336       3.9897      1.00000
    337       3.9997      1.00000
    338       4.0525      1.00000
    339       4.0871      1.00000
    340       4.1107      1.00000
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    342       4.1702      1.00000
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    355       4.5879      1.00000
    356       4.6042      1.00000
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    358       4.6512      1.00000
    359       4.6973      1.00000
    360       4.7334      1.00000
    361       4.7740      1.00000
    362       4.7977      1.00000
    363       4.8271      1.00000
    364       4.8580      1.00000
    365       4.9064      1.00000
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    367       5.0486      1.00000
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    381       7.6982      0.99794
    382       7.9011      0.00206
    383       8.1951      0.00000
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    387       8.6601      0.00000
    388       8.6941      0.00000
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    390       8.8207      0.00000
    391       8.8779      0.00000
    392       9.0916      0.00000
    393       9.5383      0.00000
    394       9.6721      0.00000
    395       9.8941      0.00000
    396       9.9850      0.00000
    397      10.0728      0.00000
    398      10.0950      0.00000
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    400      10.1482      0.00000
    401      10.1788      0.00000
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    403      10.2509      0.00000
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    415      10.5570      0.00000
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    417      10.6190      0.00000
    418      10.6385      0.00000
    419      10.6768      0.00000
    420      10.7014      0.00000
    421      10.7619      0.00000
    422      10.7673      0.00000
    423      10.7899      0.00000
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    431      11.1146      0.00000
    432      11.1555      0.00000
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    447      11.8693      0.00000
    448      11.9085      0.00000
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    450      11.9943      0.00000
    451      12.0189      0.00000
    452      12.0920      0.00000
    453      12.1797      0.00000
    454      12.2824      0.00000
    455      12.3340      0.00000
    456      12.3818      0.00000
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    459      12.7214      0.00000
    460      12.8339      0.00000
    461      12.9486      0.00000
    462      13.3459      0.00000
    463      13.5206      0.00000
    464      14.9735      0.00000
 Fermi energy:         7.9308475388

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -34.4512      1.00000
      2     -31.4805      1.00000
      3     -30.7002      1.00000
      4     -30.6705      1.00000
      5     -29.9984      1.00000
      6     -29.8539      1.00000
      7     -29.8331      1.00000
      8     -29.6939      1.00000
      9     -29.6085      1.00000
     10     -29.5911      1.00000
     11     -29.5073      1.00000
     12     -29.4062      1.00000
     13     -29.3340      1.00000
     14     -29.3016      1.00000
     15     -29.2313      1.00000
     16     -29.1961      1.00000
     17     -29.0645      1.00000
     18     -28.9597      1.00000
     19     -28.9196      1.00000
     20     -28.8773      1.00000
     21     -28.8097      1.00000
     22     -28.7900      1.00000
     23     -28.6401      1.00000
     24     -28.5611      1.00000
     25     -28.0170      1.00000
     26     -27.1889      1.00000
     27     -26.1012      1.00000
     28     -25.7195      1.00000
     29     -23.4468      1.00000
     30     -23.1968      1.00000
     31     -22.8244      1.00000
     32     -21.7800      1.00000
     33     -20.5552      1.00000
     34     -17.9061      1.00000
     35     -17.5758      1.00000
     36     -17.3725      1.00000
     37     -17.2222      1.00000
     38     -16.9636      1.00000
     39     -16.8804      1.00000
     40     -16.7863      1.00000
     41     -16.7270      1.00000
     42     -16.6705      1.00000
     43     -16.5169      1.00000
     44     -16.4494      1.00000
     45     -16.3769      1.00000
     46     -16.2881      1.00000
     47     -16.2588      1.00000
     48     -16.1503      1.00000
     49     -16.1276      1.00000
     50     -16.1124      1.00000
     51     -16.0686      1.00000
     52     -15.9544      1.00000
     53     -15.9059      1.00000
     54     -15.8228      1.00000
     55     -15.7752      1.00000
     56     -15.6674      1.00000
     57     -15.6160      1.00000
     58     -15.5416      1.00000
     59     -15.5176      1.00000
     60     -15.4150      1.00000
     61     -15.4063      1.00000
     62     -15.3640      1.00000
     63     -15.2817      1.00000
     64     -15.2279      1.00000
     65     -15.2084      1.00000
     66     -15.1213      1.00000
     67     -15.0814      1.00000
     68     -15.0166      1.00000
     69     -14.9311      1.00000
     70     -14.8267      1.00000
     71     -14.7944      1.00000
     72     -14.7323      1.00000
     73     -14.6551      1.00000
     74     -14.6215      1.00000
     75     -14.5227      1.00000
     76     -14.4400      1.00000
     77     -14.3946      1.00000
     78     -14.3532      1.00000
     79     -14.2558      1.00000
     80     -14.1981      1.00000
     81     -14.1772      1.00000
     82     -14.0310      1.00000
     83     -13.9273      1.00000
     84     -13.8817      1.00000
     85     -13.8627      1.00000
     86     -13.7193      1.00000
     87     -13.7025      1.00000
     88     -13.3808      1.00000
     89     -13.2912      1.00000
     90     -13.2351      1.00000
     91     -13.1333      1.00000
     92     -12.9832      1.00000
     93     -12.8327      1.00000
     94     -12.7577      1.00000
     95     -12.6663      1.00000
     96     -12.5094      1.00000
     97     -12.3204      1.00000
     98     -12.2832      1.00000
     99     -12.1497      1.00000
    100     -12.1415      1.00000
    101     -12.0933      1.00000
    102     -11.9323      1.00000
    103     -11.8185      1.00000
    104     -11.6365      1.00000
    105     -11.6090      1.00000
    106     -11.5581      1.00000
    107     -11.4953      1.00000
    108     -11.4529      1.00000
    109     -11.3775      1.00000
    110     -11.3439      1.00000
    111     -11.2965      1.00000
    112     -11.2427      1.00000
    113     -11.1779      1.00000
    114     -11.1462      1.00000
    115     -11.0687      1.00000
    116     -11.0291      1.00000
    117     -10.9496      1.00000
    118     -10.9297      1.00000
    119     -10.8427      1.00000
    120     -10.8237      1.00000
    121     -10.7934      1.00000
    122     -10.7761      1.00000
    123     -10.7056      1.00000
    124     -10.6840      1.00000
    125     -10.6514      1.00000
    126     -10.5990      1.00000
    127     -10.5767      1.00000
    128     -10.5244      1.00000
    129     -10.4911      1.00000
    130     -10.4150      1.00000
    131     -10.2787      1.00000
    132     -10.1830      1.00000
    133     -10.1460      1.00000
    134     -10.1136      1.00000
    135     -10.0748      1.00000
    136      -9.9623      1.00000
    137      -9.9181      1.00000
    138      -9.8765      1.00000
    139      -9.8472      1.00000
    140      -9.7549      1.00000
    141      -9.7216      1.00000
    142      -9.5993      1.00000
    143      -9.4638      1.00000
    144      -9.3884      1.00000
    145      -9.3202      1.00000
    146      -9.2900      1.00000
    147      -9.2721      1.00000
    148      -9.1807      1.00000
    149      -9.1302      1.00000
    150      -9.0786      1.00000
    151      -9.0020      1.00000
    152      -8.9754      1.00000
    153      -8.9048      1.00000
    154      -8.8723      1.00000
    155      -8.7705      1.00000
    156      -8.6574      1.00000
    157      -8.6349      1.00000
    158      -8.6106      1.00000
    159      -8.5593      1.00000
    160      -8.5323      1.00000
    161      -8.4373      1.00000
    162      -8.3985      1.00000
    163      -8.2906      1.00000
    164      -8.2411      1.00000
    165      -8.1710      1.00000
    166      -8.1253      1.00000
    167      -8.0975      1.00000
    168      -8.0156      1.00000
    169      -7.9294      1.00000
    170      -7.7576      1.00000
    171      -7.7218      1.00000
    172      -7.6236      1.00000
    173      -7.4238      1.00000
    174      -7.3305      1.00000
    175      -7.2469      1.00000
    176      -7.1726      1.00000
    177      -6.9918      1.00000
    178      -6.8870      1.00000
    179      -6.7292      1.00000
    180      -6.1647      1.00000
    181      -5.7284      1.00000
    182      -5.6682      1.00000
    183      -5.5632      1.00000
    184      -5.5261      1.00000
    185      -5.4651      1.00000
    186      -5.3240      1.00000
    187      -5.2415      1.00000
    188      -5.0561      1.00000
    189      -4.7937      1.00000
    190      -4.6605      1.00000
    191      -3.8693      1.00000
    192      -1.4243      1.00000
    193      -1.0175      1.00000
    194      -0.9558      1.00000
    195      -0.7891      1.00000
    196      -0.5787      1.00000
    197      -0.4749      1.00000
    198      -0.3614      1.00000
    199      -0.3194      1.00000
    200      -0.2944      1.00000
    201      -0.2118      1.00000
    202      -0.1473      1.00000
    203      -0.0224      1.00000
    204      -0.0105      1.00000
    205       0.0669      1.00000
    206       0.1263      1.00000
    207       0.1472      1.00000
    208       0.2101      1.00000
    209       0.2517      1.00000
    210       0.4020      1.00000
    211       0.4093      1.00000
    212       0.4615      1.00000
    213       0.4988      1.00000
    214       0.5607      1.00000
    215       0.5915      1.00000
    216       0.6113      1.00000
    217       0.6606      1.00000
    218       0.6842      1.00000
    219       0.7371      1.00000
    220       0.7601      1.00000
    221       0.8164      1.00000
    222       0.8347      1.00000
    223       0.8532      1.00000
    224       0.8741      1.00000
    225       0.9272      1.00000
    226       0.9488      1.00000
    227       0.9641      1.00000
    228       1.0440      1.00000
    229       1.0746      1.00000
    230       1.0947      1.00000
    231       1.1029      1.00000
    232       1.1222      1.00000
    233       1.1673      1.00000
    234       1.1824      1.00000
    235       1.2337      1.00000
    236       1.2704      1.00000
    237       1.3115      1.00000
    238       1.3448      1.00000
    239       1.3606      1.00000
    240       1.3717      1.00000
    241       1.4317      1.00000
    242       1.4485      1.00000
    243       1.4815      1.00000
    244       1.5336      1.00000
    245       1.5670      1.00000
    246       1.5943      1.00000
    247       1.6073      1.00000
    248       1.6397      1.00000
    249       1.6693      1.00000
    250       1.7006      1.00000
    251       1.7155      1.00000
    252       1.7408      1.00000
    253       1.8065      1.00000
    254       1.8481      1.00000
    255       1.8556      1.00000
    256       1.8745      1.00000
    257       1.9061      1.00000
    258       1.9476      1.00000
    259       1.9603      1.00000
    260       1.9893      1.00000
    261       2.0093      1.00000
    262       2.0415      1.00000
    263       2.0809      1.00000
    264       2.0894      1.00000
    265       2.1182      1.00000
    266       2.1348      1.00000
    267       2.1766      1.00000
    268       2.2038      1.00000
    269       2.2178      1.00000
    270       2.2456      1.00000
    271       2.3019      1.00000
    272       2.3244      1.00000
    273       2.3497      1.00000
    274       2.3910      1.00000
    275       2.4268      1.00000
    276       2.4288      1.00000
    277       2.4412      1.00000
    278       2.4812      1.00000
    279       2.4956      1.00000
    280       2.5154      1.00000
    281       2.5529      1.00000
    282       2.5949      1.00000
    283       2.6094      1.00000
    284       2.6205      1.00000
    285       2.6483      1.00000
    286       2.7163      1.00000
    287       2.7572      1.00000
    288       2.7771      1.00000
    289       2.7990      1.00000
    290       2.8329      1.00000
    291       2.8794      1.00000
    292       2.9069      1.00000
    293       2.9158      1.00000
    294       2.9719      1.00000
    295       2.9958      1.00000
    296       3.0168      1.00000
    297       3.0306      1.00000
    298       3.0623      1.00000
    299       3.0739      1.00000
    300       3.0979      1.00000
    301       3.1541      1.00000
    302       3.1632      1.00000
    303       3.1941      1.00000
    304       3.2205      1.00000
    305       3.2504      1.00000
    306       3.2856      1.00000
    307       3.3010      1.00000
    308       3.3170      1.00000
    309       3.3607      1.00000
    310       3.3912      1.00000
    311       3.4003      1.00000
    312       3.4296      1.00000
    313       3.4495      1.00000
    314       3.4602      1.00000
    315       3.4892      1.00000
    316       3.5012      1.00000
    317       3.5362      1.00000
    318       3.5789      1.00000
    319       3.5834      1.00000
    320       3.6440      1.00000
    321       3.6547      1.00000
    322       3.6710      1.00000
    323       3.6812      1.00000
    324       3.7361      1.00000
    325       3.7420      1.00000
    326       3.7802      1.00000
    327       3.7886      1.00000
    328       3.8246      1.00000
    329       3.8476      1.00000
    330       3.8663      1.00000
    331       3.8902      1.00000
    332       3.9230      1.00000
    333       3.9393      1.00000
    334       3.9778      1.00000
    335       4.0265      1.00000
    336       4.0658      1.00000
    337       4.0798      1.00000
    338       4.1242      1.00000
    339       4.1696      1.00000
    340       4.1877      1.00000
    341       4.1969      1.00000
    342       4.2345      1.00000
    343       4.2591      1.00000
    344       4.2789      1.00000
    345       4.3043      1.00000
    346       4.3226      1.00000
    347       4.3679      1.00000
    348       4.3817      1.00000
    349       4.4110      1.00000
    350       4.4316      1.00000
    351       4.4772      1.00000
    352       4.5218      1.00000
    353       4.5450      1.00000
    354       4.5715      1.00000
    355       4.6130      1.00000
    356       4.6356      1.00000
    357       4.6989      1.00000
    358       4.7303      1.00000
    359       4.7454      1.00000
    360       4.8122      1.00000
    361       4.8487      1.00000
    362       4.8950      1.00000
    363       4.9230      1.00000
    364       4.9499      1.00000
    365       5.0055      1.00000
    366       5.0526      1.00000
    367       5.0846      1.00000
    368       5.1567      1.00000
    369       5.2027      1.00000
    370       5.2416      1.00000
    371       5.2831      1.00000
    372       5.3423      1.00000
    373       5.3709      1.00000
    374       5.4947      1.00000
    375       5.5693      1.00000
    376       5.7181      1.00000
    377       6.0904      1.00000
    378       7.1111      1.00000
    379       7.5253      1.00000
    380       7.6693      1.00000
    381       7.9260      0.55505
    382       7.9357      0.44495
    383       8.2818      0.00000
    384       8.3921      0.00000
    385       8.4535      0.00000
    386       8.5477      0.00000
    387       8.6150      0.00000
    388       8.7013      0.00000
    389       8.7180      0.00000
    390       8.7981      0.00000
    391       8.8696      0.00000
    392       9.0047      0.00000
    393       9.0574      0.00000
    394       9.5395      0.00000
    395       9.7889      0.00000
    396      10.0112      0.00000
    397      10.0720      0.00000
    398      10.0961      0.00000
    399      10.1172      0.00000
    400      10.1225      0.00000
    401      10.1503      0.00000
    402      10.1871      0.00000
    403      10.2058      0.00000
    404      10.2467      0.00000
    405      10.2802      0.00000
    406      10.2932      0.00000
    407      10.3375      0.00000
    408      10.3463      0.00000
    409      10.3795      0.00000
    410      10.4131      0.00000
    411      10.4365      0.00000
    412      10.4474      0.00000
    413      10.4717      0.00000
    414      10.4876      0.00000
    415      10.5223      0.00000
    416      10.5389      0.00000
    417      10.5466      0.00000
    418      10.5850      0.00000
    419      10.6188      0.00000
    420      10.6999      0.00000
    421      10.7182      0.00000
    422      10.7834      0.00000
    423      10.8002      0.00000
    424      10.8371      0.00000
    425      10.8796      0.00000
    426      10.9336      0.00000
    427      10.9755      0.00000
    428      10.9901      0.00000
    429      11.0066      0.00000
    430      11.0743      0.00000
    431      11.1364      0.00000
    432      11.1492      0.00000
    433      11.1851      0.00000
    434      11.2347      0.00000
    435      11.3161      0.00000
    436      11.3278      0.00000
    437      11.3756      0.00000
    438      11.4098      0.00000
    439      11.4609      0.00000
    440      11.5326      0.00000
    441      11.5994      0.00000
    442      11.6402      0.00000
    443      11.6662      0.00000
    444      11.7238      0.00000
    445      11.7806      0.00000
    446      11.8346      0.00000
    447      11.8969      0.00000
    448      11.9441      0.00000
    449      11.9776      0.00000
    450      12.1298      0.00000
    451      12.1455      0.00000
    452      12.2409      0.00000
    453      12.2621      0.00000
    454      12.3258      0.00000
    455      12.4744      0.00000
    456      12.6062      0.00000
    457      12.7224      0.00000
    458      12.8872      0.00000
    459      12.9939      0.00000
    460      13.1164      0.00000
    461      13.4849      0.00000
    462      13.6369      0.00000
    463      14.3846      0.00000
    464      14.8030      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
 21.444 -15.947   0.003  -0.052  -0.097   0.008   0.033   0.071
-15.947   7.769  -0.006   0.025   0.045   0.002  -0.019  -0.036
  0.003  -0.006  10.191   0.041   0.014  -5.222  -0.035  -0.010
 -0.052   0.025   0.041  10.214  -0.005  -0.035  -5.237   0.008
 -0.097   0.045   0.014  -0.005  10.205  -0.010   0.008  -5.228
  0.008   0.002  -5.222  -0.035  -0.010  14.119   0.029   0.007
  0.033  -0.019  -0.035  -5.237   0.008   0.029  14.129  -0.008
  0.071  -0.036  -0.010   0.008  -5.228   0.007  -0.008  14.121
  0.007  -0.003  -0.029  -0.001   0.002   0.016   0.000   0.003
  0.023  -0.009  -0.017   0.002  -0.001   0.007   0.003   0.000
  0.005  -0.002  -0.001  -0.016   0.015  -0.002   0.008  -0.009
 -0.003   0.001  -0.001  -0.029  -0.017   0.000   0.017   0.007
  0.003  -0.002  -0.001  -0.000  -0.027  -0.004   0.000   0.016
 -0.014   0.006   0.056   0.002  -0.003  -0.034  -0.002  -0.005
 -0.048   0.019   0.032  -0.002   0.002  -0.015  -0.006  -0.002
 -0.011   0.005   0.001   0.031  -0.030   0.003  -0.017   0.019
  0.007  -0.002   0.002   0.058   0.032  -0.002  -0.035  -0.016
 -0.006   0.004   0.000   0.000   0.053   0.007  -0.000  -0.033
 -0.002   0.001   0.006   0.002  -0.004   0.003  -0.002   0.005
 -0.025   0.010  -0.006  -0.001  -0.004   0.001   0.003   0.010
 -0.004   0.001   0.003  -0.007   0.001   0.003   0.016  -0.002
 -0.001  -0.001   0.006  -0.018   0.004  -0.009   0.009  -0.000
 -0.010   0.004   0.001  -0.007   0.005  -0.002   0.000   0.000
  0.002  -0.001   0.009  -0.003  -0.004  -0.014   0.004  -0.001
  0.005  -0.003   0.001   0.001  -0.013  -0.006  -0.001   0.008
 -0.002   0.001   0.006   0.002  -0.004   0.003  -0.002   0.005
 -0.025   0.010  -0.006  -0.001  -0.004   0.001   0.003   0.009
 -0.004   0.001   0.002  -0.007   0.001   0.003   0.015  -0.002
 -0.001  -0.001   0.005  -0.017   0.004  -0.009   0.008  -0.000
 -0.010   0.004   0.001  -0.007   0.005  -0.002   0.000   0.000
  0.002  -0.001   0.008  -0.002  -0.004  -0.014   0.004  -0.001
  0.005  -0.003   0.001   0.001  -0.012  -0.006  -0.001   0.007
 pseudopotential strength for first ion, spin component:           2
 21.446 -15.948   0.004  -0.052  -0.097   0.008   0.034   0.071
-15.948   7.770  -0.007   0.026   0.045   0.003  -0.020  -0.036
  0.004  -0.007  10.197   0.044   0.011  -5.225  -0.036  -0.009
 -0.052   0.026   0.044  10.213  -0.004  -0.036  -5.236   0.008
 -0.097   0.045   0.011  -0.004  10.207  -0.009   0.008  -5.229
  0.008   0.003  -5.225  -0.036  -0.009  14.120   0.029   0.007
  0.034  -0.020  -0.036  -5.236   0.008   0.029  14.129  -0.007
  0.071  -0.036  -0.009   0.008  -5.229   0.007  -0.007  14.121
  0.006  -0.003  -0.029  -0.001   0.002   0.016   0.000   0.003
  0.025  -0.010  -0.017   0.002  -0.001   0.007   0.003   0.000
  0.004  -0.001  -0.001  -0.016   0.015  -0.002   0.008  -0.009
 -0.002   0.001  -0.001  -0.029  -0.017   0.000   0.017   0.008
  0.002  -0.001  -0.001  -0.000  -0.027  -0.003   0.000   0.016
 -0.012   0.005   0.056   0.002  -0.003  -0.035  -0.002  -0.005
 -0.051   0.020   0.032  -0.002   0.002  -0.016  -0.006  -0.002
 -0.008   0.003   0.001   0.031  -0.030   0.003  -0.017   0.019
  0.007  -0.002   0.002   0.058   0.033  -0.002  -0.035  -0.016
 -0.004   0.003   0.001   0.000   0.052   0.006  -0.000  -0.033
 -0.001   0.000   0.007   0.001  -0.006   0.002  -0.001   0.006
 -0.025   0.010  -0.005  -0.002  -0.008   0.000   0.003   0.012
 -0.003   0.001   0.003  -0.009   0.001   0.003   0.017  -0.002
 -0.000  -0.001   0.007  -0.014   0.006  -0.011   0.005  -0.001
 -0.009   0.005   0.001  -0.004   0.004  -0.002  -0.001   0.001
  0.002  -0.001   0.009  -0.003  -0.006  -0.015   0.004   0.001
  0.004  -0.002   0.000  -0.000  -0.013  -0.004   0.000   0.007
 -0.001   0.000   0.007   0.001  -0.006   0.002  -0.001   0.006
 -0.025   0.010  -0.005  -0.002  -0.007   0.000   0.003   0.012
 -0.003   0.001   0.003  -0.008   0.001   0.003   0.017  -0.002
 -0.000  -0.001   0.007  -0.013   0.005  -0.010   0.005  -0.001
 -0.009   0.004   0.001  -0.004   0.004  -0.002  -0.001   0.001
  0.002  -0.001   0.009  -0.003  -0.006  -0.015   0.004   0.001
  0.004  -0.002   0.000  -0.000  -0.012  -0.004   0.000   0.007
 total augmentation occupancy for first ion, spin component:           1
  1.935  -0.248  -0.000  -0.007  -0.015   0.002  -0.002  -0.001  -0.001  -0.011  -0.000   0.010  -0.004   0.001   0.004   0.001
 -0.248   0.771   0.022  -0.053  -0.094  -0.002   0.009   0.026   0.044   0.222   0.048  -0.040   0.040   0.007   0.047   0.011
 -0.000   0.022   2.047  -0.001  -0.003  -0.071  -0.004   0.001  -0.036  -0.031  -0.011  -0.051  -0.028   0.004   0.001  -0.001
 -0.007  -0.053  -0.001   2.050  -0.004  -0.004  -0.074   0.005  -0.054   0.008  -0.021  -0.054  -0.001  -0.000   0.003   0.001
 -0.015  -0.094  -0.003  -0.004   2.053   0.001   0.005  -0.075   0.005  -0.053  -0.003  -0.017  -0.015   0.001  -0.000  -0.001
  0.002  -0.002  -0.071  -0.004   0.001   0.018   0.005   0.000   0.026   0.012   0.003   0.039   0.006   0.005   0.002   0.001
 -0.002   0.009  -0.004  -0.074   0.005   0.005   0.021  -0.002   0.040   0.003   0.003   0.039  -0.000   0.008   0.000   0.000
 -0.001   0.026   0.001   0.005  -0.075   0.000  -0.002   0.020   0.002   0.039   0.005   0.005   0.004   0.000   0.008   0.001
 -0.001   0.044  -0.036  -0.054   0.005   0.026   0.040   0.002   0.897  -0.017   0.000   0.225  -0.057   0.190  -0.003  -0.001
 -0.011   0.222  -0.031   0.008  -0.053   0.012   0.003   0.039  -0.017   0.961   0.097   0.046  -0.025  -0.003   0.205   0.024
 -0.000   0.048  -0.011  -0.021  -0.003   0.003   0.003   0.005   0.000   0.097   0.384   0.015  -0.001  -0.000   0.023   0.076
  0.010  -0.040  -0.051  -0.054  -0.017   0.039   0.039   0.005   0.225   0.046   0.015   0.996  -0.021   0.047   0.008   0.002
 -0.004   0.040  -0.028  -0.001  -0.015   0.006  -0.000   0.004  -0.057  -0.025  -0.001  -0.021   0.353  -0.014  -0.008  -0.000
  0.001   0.007   0.004  -0.000   0.001   0.005   0.008   0.000   0.190  -0.003  -0.000   0.047  -0.014   0.043  -0.000  -0.000
  0.004   0.047   0.001   0.003  -0.000   0.002   0.000   0.008  -0.003   0.205   0.023   0.008  -0.008  -0.000   0.046   0.006
  0.001   0.011  -0.001   0.001  -0.001   0.001   0.000   0.001  -0.001   0.024   0.076   0.002  -0.000  -0.000   0.006   0.015
  0.000  -0.008   0.000   0.004   0.002   0.008   0.007   0.001   0.047   0.008   0.003   0.216  -0.007   0.011   0.002   0.000
 -0.001   0.008  -0.004  -0.000   0.001   0.001  -0.000   0.000  -0.013  -0.008  -0.000  -0.008   0.069  -0.003  -0.002  -0.000
  0.026  -0.103   0.206   0.004  -0.045  -0.176  -0.059   0.027  -0.336  -0.070  -0.004  -0.703  -0.125  -0.063  -0.008   0.001
 -0.011  -1.401  -0.033   0.016  -0.004   0.007  -0.028  -0.138  -0.196  -1.188  -0.228  -0.073  -0.040  -0.040  -0.265  -0.059
 -0.001  -0.090   0.119   0.078  -0.009  -0.159  -0.129  -0.000  -0.445  -0.160  -0.030  -0.832  -0.035  -0.094  -0.030  -0.002
 -0.003   0.155  -0.020  -0.260   0.057   0.062   0.216  -0.027   0.758   0.009  -0.049   0.381  -0.015   0.163  -0.003  -0.009
 -0.001  -0.579  -0.002  -0.116   0.107  -0.006   0.023  -0.161  -0.035  -0.878  -0.484   0.045  -0.103  -0.009  -0.201  -0.099
 -0.006   0.083  -0.068   0.042  -0.082   0.027  -0.029   0.029   0.024  -0.092   0.015  -0.065  -0.097   0.004  -0.022   0.006
  0.006   0.388  -0.048  -0.009  -0.182   0.046   0.005   0.149  -0.159   0.747  -0.035   0.080  -0.130  -0.035   0.161  -0.001
 -0.027   0.105  -0.280  -0.019   0.053   0.201   0.067  -0.028   0.383   0.093   0.002   0.777   0.146   0.070   0.011  -0.002
  0.001   1.540   0.044  -0.028  -0.044  -0.009   0.033   0.158   0.242   1.324   0.263   0.093   0.040   0.048   0.290   0.066
  0.001   0.102  -0.186  -0.140   0.012   0.184   0.151  -0.000   0.514   0.183   0.053   0.936   0.033   0.105   0.034   0.005
  0.005  -0.183   0.046   0.344  -0.076  -0.073  -0.245   0.033  -0.844  -0.009   0.061  -0.439   0.019  -0.178   0.003   0.012
 -0.005   0.648   0.004   0.130  -0.171   0.006  -0.026   0.184   0.034   0.966   0.554  -0.037   0.120   0.008   0.218   0.112
  0.007  -0.094   0.088  -0.047   0.098  -0.033   0.031  -0.033  -0.029   0.078  -0.015   0.070   0.126  -0.005   0.019  -0.006
 -0.003  -0.432   0.074   0.011   0.241  -0.055  -0.005  -0.169   0.164  -0.824   0.042  -0.101   0.156   0.037  -0.175   0.003
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000   0.001  -0.000   0.001   0.002  -0.000   0.000  -0.000   0.000
  0.001  -0.004   0.003  -0.000   0.000  -0.000   0.000   0.000   0.002  -0.000  -0.002   0.005   0.000   0.000   0.000  -0.000
  0.000   0.003  -0.001  -0.001  -0.001   0.001   0.001   0.000   0.001   0.001   0.001   0.002   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.002   0.000  -0.001   0.001   0.001  -0.000   0.000   0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.002   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.001   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  -0.000  -0.000  -0.001  -0.000   0.001  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.000  -0.000
  0.001   0.002   0.001   0.002   0.000  -0.000  -0.001   0.000  -0.003  -0.002  -0.002  -0.002   0.000  -0.000  -0.001  -0.000
 -0.000  -0.000   0.001   0.000   0.001  -0.000  -0.000  -0.000  -0.002   0.002   0.000   0.001  -0.002  -0.000   0.001   0.000
  0.001  -0.002   0.001  -0.001   0.000  -0.000   0.001  -0.000  -0.002   0.000   0.002   0.001  -0.002   0.000   0.001   0.000
  0.002   0.005   0.002   0.001   0.002  -0.001  -0.000  -0.001  -0.002   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000
 -0.000   0.000   0.000   0.001   0.000  -0.000  -0.001   0.000   0.000  -0.002  -0.002  -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  -0.001  -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  -0.000  -0.000   0.000   0.000  -0.000   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  -0.001  -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
 -0.005   0.038  -0.026  -0.023  -0.012   0.009   0.008   0.003  -0.001   0.047  -0.015   0.018   0.007   0.000   0.007  -0.004
  0.003   0.029   0.023   0.014   0.000  -0.006  -0.001   0.002   0.038  -0.001  -0.014   0.015   0.031   0.006  -0.000  -0.003
 -0.003  -0.008  -0.029  -0.024   0.007   0.010   0.008  -0.001   0.030   0.030  -0.010   0.013   0.026   0.003   0.003  -0.003
 -0.003  -0.010   0.017   0.026   0.001  -0.006  -0.010   0.000  -0.029   0.008   0.012  -0.043  -0.029  -0.005   0.004   0.002
  0.002  -0.023  -0.004   0.000  -0.020   0.003  -0.002   0.007  -0.007   0.034  -0.016  -0.005  -0.005  -0.001   0.006  -0.004
 -0.004   0.028   0.005  -0.004   0.014  -0.001   0.001  -0.004   0.020   0.012  -0.026  -0.031   0.003   0.005   0.003  -0.005
  0.000  -0.001   0.014  -0.003   0.012  -0.003   0.001  -0.005   0.011  -0.028   0.025  -0.015  -0.015   0.002  -0.005   0.005
  0.005  -0.036   0.026   0.024   0.010  -0.009  -0.008  -0.003   0.002  -0.044   0.011  -0.018  -0.005  -0.000  -0.006   0.003
 -0.003  -0.027  -0.022  -0.013  -0.000   0.006   0.000  -0.002  -0.035  -0.001   0.013  -0.013  -0.028  -0.006  -0.000   0.003
  0.003   0.007   0.029   0.023  -0.006  -0.010  -0.008   0.001  -0.033  -0.028   0.010  -0.012  -0.026  -0.004  -0.003   0.002
  0.004   0.011  -0.016  -0.026  -0.002   0.006   0.010  -0.000   0.026  -0.008  -0.010   0.038   0.026   0.004  -0.004  -0.002
 -0.001   0.021   0.004   0.002   0.019  -0.003   0.001  -0.007   0.005  -0.033   0.014   0.002   0.002   0.001  -0.006   0.004
  0.004  -0.026  -0.007   0.005  -0.014   0.002  -0.002   0.004  -0.018  -0.011   0.021   0.029  -0.002  -0.005  -0.003   0.004
 -0.000  -0.000  -0.015   0.000  -0.012   0.004  -0.000   0.005  -0.007   0.026  -0.023   0.017   0.014  -0.001   0.004  -0.005


------------------------ 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     -36.93     17.45
 species Ce NT=   1 L=   0     0.989    -0.078
 species Ce NT=   1 L=   1     0.969     0.022
 species Ce NT=   1 L=   2     0.724    -0.765
 species Ce NT=   1 L=   3     0.959     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        2.036   5.841   1.145   0.934   9.956
    2        2.083   5.819   0.608   0.442   8.951
    3        2.031   5.829   1.015   0.857   9.732
    4        2.048   5.838   0.995   0.775   9.656
    5        2.067   5.850   1.057   0.712   9.686
    6        2.039   5.855   1.091   0.784   9.768
    7        2.003   5.841   0.778   0.787   9.408
    8        2.027   5.836   1.056   0.926   9.845
    9        2.388   5.694   1.748   5.466  15.296
   10        2.042   5.837   0.901   0.705   9.486
   11        2.076   5.848   0.969   0.687   9.580
   12        2.046   5.823   1.001   0.703   9.572
   13        2.036   5.819   1.116   0.960   9.931
   14        2.112   5.840   0.900   0.723   9.575
   15        2.031   5.854   1.032   0.799   9.716
   16        2.036   5.836   1.236   1.050  10.158
   17        2.186   5.062   0.549   0.231   8.029
   18        2.067   5.850   0.775   0.803   9.494
   19        2.018   5.840   0.978   0.752   9.588
   20        2.080   5.793   1.274   1.424  10.572
   21        2.154   5.811   1.057   0.964   9.986
   22        2.068   5.846   0.986   0.714   9.614
   23        2.043   5.852   1.177   0.912   9.984
   24        2.042   5.833   1.168   1.034  10.077
   25        2.049   5.857   1.146   0.923   9.975
   26        2.037   5.832   1.128   0.795   9.793
   27        2.050   5.837   1.006   0.707   9.601
   28        2.035   5.845   1.236   1.005  10.122
   29        2.068   5.831   0.788   0.576   9.262
   30        2.338   5.786   0.828   0.693   9.645
   31        2.034   5.849   1.066   0.806   9.756
   32        2.029   5.851   1.001   0.732   9.613
   33        1.604   3.340   0.000   0.000   4.945
   34        1.608   3.573   0.000   0.000   5.181
   35        1.616   3.768   0.000   0.000   5.384
   36        1.596   3.604   0.000   0.000   5.199
   37        1.585   3.446   0.000   0.000   5.031
   38        1.605   3.546   0.000   0.000   5.151
   39        1.599   3.561   0.000   0.000   5.160
   40        1.591   3.375   0.000   0.000   4.966
   41        1.595   3.546   0.000   0.000   5.141
   42        1.602   3.516   0.000   0.000   5.118
   43        1.596   3.588   0.000   0.000   5.184
   44        1.609   3.493   0.000   0.000   5.102
   45        1.598   3.582   0.000   0.000   5.180
   46        1.599   3.499   0.000   0.000   5.098
   47        1.594   3.536   0.000   0.000   5.130
   48        1.597   3.567   0.000   0.000   5.164
   49        1.601   3.549   0.000   0.000   5.151
   50        1.604   3.589   0.000   0.000   5.193
   51        1.600   3.600   0.000   0.000   5.201
   52        1.616   3.490   0.000   0.000   5.106
   53        1.612   3.598   0.000   0.000   5.210
   54        1.614   3.510   0.000   0.000   5.124
   55        1.594   3.606   0.000   0.000   5.200
   56        1.601   3.580   0.000   0.000   5.181
   57        1.599   3.533   0.000   0.000   5.132
   58        1.593   3.532   0.000   0.000   5.125
   59        1.601   3.555   0.000   0.000   5.155
   60        1.631   3.427   0.000   0.000   5.058
   61        1.592   3.467   0.000   0.000   5.059
   62        1.618   3.422   0.000   0.000   5.040
   63        1.598   3.483   0.000   0.000   5.080
   64        1.610   3.542   0.000   0.000   5.152
   65        1.592   3.542   0.000   0.000   5.134
   66        1.589   3.485   0.000   0.000   5.074
   67        1.605   3.565   0.000   0.000   5.170
   68        1.633   3.423   0.000   0.000   5.056
   69        1.599   3.644   0.000   0.000   5.243
   70        1.639   3.277   0.000   0.000   4.916
   71        1.609   3.537   0.000   0.000   5.147
   72        1.637   3.341   0.000   0.000   4.978
   73        1.595   3.535   0.000   0.000   5.130
   74        1.600   3.579   0.000   0.000   5.179
   75        1.603   3.448   0.000   0.000   5.051
   76        1.604   3.525   0.000   0.000   5.129
   77        1.598   3.521   0.000   0.000   5.119
   78        1.587   3.491   0.000   0.000   5.078
   79        1.620   3.504   0.000   0.000   5.124
   80        1.626   3.523   0.000   0.000   5.149
   81        1.605   3.698   0.000   0.000   5.304
   82        1.611   3.584   0.000   0.000   5.195
   83        1.602   3.502   0.000   0.000   5.104
   84        1.599   3.555   0.000   0.000   5.154
   85        1.592   3.363   0.000   0.000   4.955
   86        1.606   3.618   0.000   0.000   5.224
   87        1.606   3.579   0.000   0.000   5.185
   88        1.597   3.527   0.000   0.000   5.124
   89        1.599   3.547   0.000   0.000   5.146
   90        1.613   3.755   0.000   0.000   5.368
   91        1.596   3.567   0.000   0.000   5.163
   92        1.594   3.558   0.000   0.000   5.152
   93        1.589   3.552   0.000   0.000   5.141
   94        1.595   3.538   0.000   0.000   5.134
   95        1.589   3.538   0.000   0.000   5.127
--------------------------------------------------
tot        167.406 408.281  32.811  30.382 638.880



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.000  -0.002  -0.002   0.002  -0.002
    2        0.009  -0.004  -0.015   0.035   0.025
    3        0.000   0.001  -0.006  -0.040  -0.045
    4        0.002   0.001  -0.009  -0.002  -0.008
    5        0.003   0.000  -0.002  -0.012  -0.011
    6        0.001   0.000  -0.006  -0.013  -0.018
    7        0.001   0.002  -0.008   0.014   0.009
    8        0.003  -0.000  -0.000  -0.009  -0.007
    9        0.002   0.004  -0.031   0.217   0.191
   10        0.002  -0.002  -0.018  -0.029  -0.047
   11        0.005   0.001  -0.012  -0.020  -0.026
   12        0.001   0.001  -0.006  -0.017  -0.021
   13        0.001   0.007   0.000  -0.003   0.004
   14        0.003   0.001  -0.004  -0.054  -0.054
   15        0.001   0.001  -0.003   0.005   0.004
   16        0.001   0.004  -0.004  -0.025  -0.023
   17        0.023   0.094  -0.020  -0.005   0.091
   18        0.004   0.000  -0.014  -0.041  -0.050
   19        0.002   0.004  -0.004  -0.022  -0.019
   20        0.003  -0.001  -0.003  -0.147  -0.149
   21        0.001   0.002   0.002  -0.057  -0.052
   22        0.014   0.004  -0.023  -0.037  -0.042
   23        0.001   0.001  -0.004  -0.017  -0.018
   24        0.001   0.002  -0.003  -0.017  -0.017
   25        0.004   0.001  -0.013  -0.037  -0.045
   26        0.001   0.002  -0.012  -0.045  -0.054
   27       -0.002  -0.001  -0.012  -0.036  -0.050
   28       -0.002   0.001  -0.002  -0.018  -0.021
   29        0.002  -0.006  -0.010   0.014   0.000
   30        0.012   0.003   0.010  -0.058  -0.034
   31       -0.000   0.001  -0.004  -0.010  -0.014
   32        0.001  -0.002  -0.020  -0.048  -0.070
   33       -0.010  -0.408   0.000   0.000  -0.418
   34        0.000   0.014   0.000   0.000   0.014
   35       -0.001  -0.001   0.000   0.000  -0.002
   36        0.000   0.027   0.000   0.000   0.027
   37        0.000   0.061   0.000   0.000   0.061
   38       -0.000  -0.009   0.000   0.000  -0.009
   39        0.000   0.012   0.000   0.000   0.013
   40        0.009   0.444   0.000   0.000   0.453
   41        0.000   0.011   0.000   0.000   0.011
   42        0.001   0.030   0.000   0.000   0.031
   43        0.001   0.018   0.000   0.000   0.019
   44        0.000  -0.011   0.000   0.000  -0.011
   45        0.000   0.016   0.000   0.000   0.016
   46       -0.001  -0.013   0.000   0.000  -0.014
   47        0.001   0.013   0.000   0.000   0.013
   48        0.000   0.010   0.000   0.000   0.010
   49        0.001   0.019   0.000   0.000   0.019
   50        0.000   0.004   0.000   0.000   0.004
   51       -0.000   0.007   0.000   0.000   0.006
   52       -0.000  -0.015   0.000   0.000  -0.015
   53       -0.000  -0.004   0.000   0.000  -0.004
   54        0.000   0.012   0.000   0.000   0.012
   55        0.000   0.010   0.000   0.000   0.010
   56        0.000   0.009   0.000   0.000   0.009
   57        0.000   0.008   0.000   0.000   0.009
   58        0.000   0.002   0.000   0.000   0.003
   59        0.001   0.000   0.000   0.000   0.001
   60        0.002   0.042   0.000   0.000   0.044
   61        0.000  -0.006   0.000   0.000  -0.005
   62        0.003   0.107   0.000   0.000   0.109
   63        0.001  -0.012   0.000   0.000  -0.012
   64        0.001  -0.024   0.000   0.000  -0.023
   65       -0.000   0.005   0.000   0.000   0.005
   66        0.001   0.050   0.000   0.000   0.052
   67        0.001   0.009   0.000   0.000   0.010
   68       -0.001  -0.022   0.000   0.000  -0.023
   69        0.000   0.005   0.000   0.000   0.006
   70       -0.001  -0.021   0.000   0.000  -0.022
   71        0.000   0.007   0.000   0.000   0.007
   72       -0.002  -0.002   0.000   0.000  -0.004
   73        0.004   0.223   0.000   0.000   0.227
   74        0.000   0.007   0.000   0.000   0.008
   75       -0.010  -0.203   0.000   0.000  -0.214
   76        0.001   0.019   0.000   0.000   0.020
   77       -0.001   0.001   0.000   0.000   0.001
   78       -0.000  -0.007   0.000   0.000  -0.007
   79        0.000  -0.004   0.000   0.000  -0.003
   80       -0.001   0.031   0.000   0.000   0.030
   81       -0.000   0.021   0.000   0.000   0.021
   82        0.000  -0.028   0.000   0.000  -0.028
   83        0.000   0.007   0.000   0.000   0.007
   84       -0.000   0.006   0.000   0.000   0.006
   85        0.009   0.342   0.000   0.000   0.351
   86        0.000   0.005   0.000   0.000   0.005
   87        0.000   0.019   0.000   0.000   0.019
   88        0.001   0.026   0.000   0.000   0.027
   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   0.006   0.000   0.000   0.006
   92        0.001   0.017   0.000   0.000   0.018
   93        0.001   0.009   0.000   0.000   0.010
   94        0.000   0.002   0.000   0.000   0.002
   95        0.000   0.012   0.000   0.000   0.012
--------------------------------------------------
tot          0.116   1.036  -0.259  -0.534   0.359

    CHARGE:  cpu time      0.0757: real time      0.0757
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     54.9186: real time     54.9513
    FORNL :  cpu time      0.6423: real time      0.6431
    STRESS:  cpu time      1.9430: real time      1.9448
    FORCOR:  cpu time      0.2717: real time      0.2717
    FORHAR:  cpu time      0.0244: real time      0.0244
    MIXING:  cpu time      0.0008: real time      0.0008
    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  -17971.21554-18140.85002-18400.65249   835.14325   638.76242   -17.86761
  Hartree  3796.71651  3848.68737  3829.18614   420.37373   227.12627   -80.67561
  E(xc)   -2786.85202 -2787.62589 -2788.22645     1.74050     1.28295     0.22322
  Local   -2116.87667 -1962.70701 -1702.44424 -1220.13769  -833.19267   119.69058
  n-local   745.18221   747.31935   751.23640   -14.25834    -9.03591   -10.40023
  augment  -413.58694  -417.81091  -411.12968    -5.46087    -3.45365    -4.52975
  Kinetic 15423.98493 15377.71512 15368.28859    21.92466    18.79213    -6.82344
  Fock    -1000.27135  -988.57170  -986.78976   -12.88205   -11.84653    -0.07596
  -------------------------------------------------------------------------------------
  Total      37.25322    36.32841    19.64060    26.44320    28.43501    -0.45880
  in kB      48.29588    47.09694    25.46251    34.28154    36.86377    -0.59480
  external pressure =       40.29 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
 -----------------------------------------------------------------------------------------------
   -.261E+02 0.757E+01 -.513E+02   0.199E+02 0.107E+02 0.727E+02   -.216E+01 0.149E+00 -.880E+00   0.983E+01 -.201E+02 -.185E+02
   -.113E+03 0.247E+02 -.619E+02   0.848E+02 -.356E+02 0.750E+02   0.751E+00 -.173E-01 0.430E+00   0.263E+02 0.106E+02 -.145E+02
   -.210E+03 0.183E+01 0.251E+02   0.183E+03 0.204E+02 -.114E+02   0.395E+01 0.636E+00 -.123E+00   0.218E+02 -.233E+02 -.128E+02
   0.841E+02 -.329E+02 0.938E+01   -.722E+02 0.336E+02 -.424E+01   -.886E-01 -.169E+00 0.813E-01   -.116E+02 -.422E+00 -.647E+01
   0.115E+03 -.563E+02 -.143E+03   -.857E+02 0.494E+02 0.163E+03   -.173E+01 -.897E+00 0.247E+01   -.291E+02 0.505E+01 -.205E+02
   0.335E+02 0.434E+02 -.105E+03   -.560E+02 -.600E+02 0.120E+03   -.207E+01 -.301E+01 0.899E+00   0.248E+02 0.206E+02 -.154E+02
   -.330E+02 -.942E+02 -.470E+01   0.244E+02 0.962E+02 0.608E+01   -.264E-01 0.129E+01 -.101E+01   0.693E+01 -.485E+01 -.222E+00
   0.112E+03 -.715E+02 0.752E+02   -.855E+02 0.986E+02 -.656E+02   -.254E+01 0.211E+01 0.151E+01   -.209E+02 -.301E+02 -.123E+02
   0.118E+03 0.837E+01 0.664E+02   -.111E+03 -.471E+02 -.642E+02   0.226E+01 -.533E+01 -.277E+01   -.213E+00 0.287E+02 -.243E+01
   -.330E+02 0.168E+02 -.621E+02   0.169E+02 -.320E+02 0.872E+02   -.148E+01 -.383E+00 0.119E+01   0.192E+02 0.174E+02 -.245E+02
   -.490E+02 0.596E+02 -.134E+02   0.377E+02 -.155E+02 -.307E+01   -.134E+01 0.661E-02 0.112E+01   0.131E+02 -.445E+02 0.154E+02
   -.748E+02 -.742E+02 0.903E+02   0.426E+02 0.772E+02 -.115E+03   -.121E+01 0.278E+01 -.235E+01   0.372E+02 -.525E+01 0.260E+02
   -.156E+03 0.397E+02 0.401E+02   0.140E+03 -.338E+02 -.455E+02   0.169E+01 -.272E+00 -.126E+01   0.137E+02 -.635E+01 0.763E+01
   0.338E+02 0.213E+02 -.127E+03   -.265E+02 -.231E+02 0.130E+03   -.527E+00 0.250E+00 0.160E+01   -.107E+02 0.110E+01 -.336E+01
   -.920E+02 0.509E+02 -.619E+02   0.103E+03 -.443E+02 0.662E+02   0.290E+01 0.498E+00 -.684E+00   -.103E+02 -.491E+01 -.271E+01
   0.494E+02 -.276E+02 -.132E+03   -.382E+02 0.238E+02 0.149E+03   0.799E-01 -.851E+00 0.386E+01   -.144E+02 0.552E+01 -.179E+02
   0.201E+03 -.187E+03 0.321E+02   -.135E+03 0.112E+03 -.394E+02   -.611E+00 -.764E+00 0.447E+01   -.714E+02 0.812E+02 -.281E+01
   -.371E+02 0.370E+02 0.954E+02   0.226E+02 -.368E+02 -.984E+02   -.363E+00 -.103E+00 -.732E+00   0.128E+02 -.283E+00 0.133E+01
   0.205E+03 0.512E+02 0.445E+01   -.191E+03 -.420E+02 -.138E+02   -.185E+01 -.400E+00 0.736E+00   -.139E+02 -.105E+02 0.791E+01
   0.108E+03 -.186E+03 0.121E+02   -.640E+02 0.180E+03 -.404E+02   -.496E+00 0.413E+01 -.652E-01   -.473E+02 -.192E+01 0.329E+02
   0.128E+02 0.133E+02 0.982E+02   -.821E+01 -.519E+02 -.112E+03   0.184E+01 0.191E+00 -.106E+01   -.561E+00 0.434E+02 0.179E+02
   -.130E+03 -.670E+02 0.157E+02   0.139E+03 0.592E+02 -.162E+02   0.660E+00 0.158E+01 0.147E+01   -.390E+01 0.454E+01 -.106E+01
   0.989E+02 0.901E+02 0.615E+02   -.910E+02 -.822E+02 -.708E+02   -.189E+01 -.151E+01 -.315E+01   -.690E+01 -.953E+01 0.972E+01
   -.591E+02 -.116E+02 0.514E+02   0.525E+02 0.970E+01 -.670E+02   0.329E+00 -.100E+01 -.244E+01   0.906E+01 0.159E+01 0.178E+02
   -.132E+03 0.191E+02 -.648E+01   0.122E+03 -.202E+02 -.113E+02   0.395E+00 0.844E-01 0.136E+01   0.123E+02 0.335E+01 0.176E+02
   0.158E+03 -.197E+02 0.106E+01   -.153E+03 0.221E+02 0.157E+02   -.325E+01 0.240E+01 -.239E+00   -.504E+01 -.547E+01 -.126E+02
   0.239E+02 -.159E+02 0.711E+02   -.231E+02 0.610E+01 -.594E+02   -.315E+00 0.351E+00 0.128E+01   -.685E+01 0.959E+01 -.120E+02
   0.764E+02 0.184E+03 0.316E+02   -.768E+02 -.178E+03 -.308E+02   -.109E+00 -.411E+01 -.303E+00   0.229E+00 -.328E+01 -.149E+01
   0.185E+03 -.578E+02 0.120E+02   -.163E+03 0.550E+02 -.366E+02   -.218E+01 0.115E+01 -.634E+00   -.204E+02 0.132E+01 0.234E+02
   -.617E+02 0.705E+02 -.383E+02   0.598E+02 -.714E+02 0.117E+02   0.330E+01 -.207E+01 0.105E+01   -.618E+00 0.322E+01 0.240E+02
   -.125E+03 0.204E+02 -.594E+02   0.115E+03 -.175E+02 0.545E+02   0.250E+01 -.163E-02 0.509E+00   0.892E+01 -.376E+00 0.594E+01
   0.640E+02 0.758E+01 0.826E+02   -.547E+02 -.997E+01 -.992E+02   0.106E+01 -.762E+00 -.149E+01   -.132E+02 0.331E+01 0.146E+02
   0.145E+02 0.269E+02 0.646E+02   -.184E+02 -.348E+02 -.648E+02   0.240E+00 0.210E+01 0.159E+01   0.181E+01 0.548E+01 -.321E+01
   -.489E+02 0.842E+02 0.908E+01   0.548E+02 -.765E+02 0.253E+00   -.509E+01 -.299E+01 -.620E+00   0.688E+00 -.603E+01 -.674E+01
   0.137E+02 0.489E+02 0.218E+02   -.184E+01 -.567E+02 -.292E+02   -.322E+01 0.323E+01 -.621E+00   -.909E+01 0.221E+01 0.846E+01
   -.613E+01 0.914E+02 0.601E+02   0.158E+01 -.118E+03 -.570E+02   -.424E+01 0.410E+01 0.878E+00   0.697E+01 0.234E+02 -.693E+01
   -.916E+01 0.377E+01 0.358E+02   0.120E+02 -.225E+01 -.356E+02   -.753E+00 0.162E+01 -.536E+00   -.329E+01 -.408E+01 0.791E+00
   0.882E+02 -.293E+02 0.886E+02   -.708E+02 0.393E+02 -.919E+02   -.901E+00 0.239E+01 0.695E+00   -.178E+02 -.126E+02 -.745E+00
   -.601E+01 0.508E+02 0.762E+02   -.933E+01 -.602E+02 -.935E+02   -.207E+01 0.362E+01 -.179E+01   0.153E+02 0.386E+01 0.160E+02
   -.586E+02 0.511E+00 0.349E+02   0.606E+02 -.433E+01 -.417E+02   0.195E+01 -.283E+00 0.177E+01   -.307E+01 0.466E+01 0.418E+01
   0.975E+02 -.173E+02 -.638E+02   -.938E+02 0.210E+02 0.655E+02   0.223E+01 -.170E+01 -.438E+01   -.708E+01 -.120E+01 0.477E+01
   -.559E+01 0.747E+02 -.910E+01   0.653E+01 -.650E+02 0.433E+00   0.106E+01 -.392E+01 0.142E+01   -.316E+01 -.936E+01 0.837E+01
   0.264E+02 0.240E+02 -.169E+02   -.235E+02 -.215E+02 0.140E+02   0.565E+00 -.808E+00 0.466E+00   -.501E+01 -.177E+01 0.274E+01
   -.505E+02 -.123E+03 -.308E+02   0.597E+02 0.118E+03 0.329E+02   -.254E+01 -.570E+01 -.258E+01   -.759E+01 0.122E+02 -.343E+01
   -.463E+02 0.518E+02 0.593E+02   0.419E+02 -.411E+02 -.614E+02   0.285E+01 0.157E+01 0.259E+01   0.794E+01 -.137E+02 -.154E+01
   -.534E+02 -.163E+02 0.116E+02   0.122E+02 0.629E+02 -.227E+02   0.252E+01 0.841E+00 0.536E+01   0.388E+02 -.473E+02 0.908E+01
   0.298E+02 0.730E+02 0.312E+02   -.370E+02 -.739E+02 -.415E+02   0.686E+01 -.330E+01 0.176E+01   0.182E+01 0.272E+01 0.717E+01
   -.529E+02 0.453E+02 0.205E+02   0.472E+02 -.434E+02 -.203E+02   0.157E+00 0.773E+00 -.205E+01   0.460E+01 -.515E+01 -.169E+01
   -.200E+02 0.103E+02 -.302E+02   0.246E+02 -.107E+02 0.229E+02   -.490E+01 -.105E+01 -.909E+00   -.831E+00 0.688E+00 0.970E+01
   0.254E-01 -.996E+02 -.253E+02   0.131E+02 0.995E+02 0.330E+02   -.439E+01 -.403E+01 -.207E+01   -.736E+01 0.616E+01 -.667E+01
   -.299E+02 -.518E+02 -.156E+02   0.236E+02 0.504E+02 0.593E+01   -.102E+01 -.249E+00 0.258E+01   0.898E+01 0.462E+01 0.936E+01
   0.796E+02 -.298E+02 -.238E+02   -.843E+02 0.349E+02 0.236E+02   0.472E+01 -.960E+00 -.224E+01   -.386E+01 -.508E+01 0.324E+01
   0.889E+02 -.734E+01 -.395E+02   -.769E+02 0.341E+01 0.313E+02   0.917E+00 0.222E+00 0.592E+01   -.136E+02 0.376E+01 0.650E+01
   -.287E+02 0.385E+02 0.101E+02   -.162E+02 -.697E+02 0.279E+02   0.510E+01 0.880E+01 -.453E+01   0.458E+02 0.247E+02 -.362E+02
   -.234E+02 -.387E+02 -.368E+01   0.284E+02 0.436E+02 0.123E+02   0.188E+01 -.250E+01 -.254E+01   -.871E+01 -.287E+01 -.889E+01
   0.730E+02 -.437E+02 0.211E+01   -.678E+02 0.560E+02 -.100E+00   0.846E+00 -.518E+01 0.227E+01   -.678E+01 -.585E+01 -.475E+01
   -.102E+02 0.302E+02 0.441E+02   0.108E+02 -.250E+02 -.652E+02   -.268E+01 0.394E+01 0.200E+01   0.171E+01 -.109E+02 0.172E+02
   0.398E+01 0.427E+02 -.752E+02   -.299E+01 -.391E+02 0.814E+02   -.263E+01 0.365E+00 -.445E+01   0.510E+00 -.445E+01 -.817E+00
   -.546E+02 -.265E+02 -.196E+02   0.415E+02 0.203E+02 0.169E+02   -.475E+01 0.106E+01 -.183E+01   0.167E+02 0.724E+01 0.497E+01
   0.692E+02 0.521E+02 -.282E+02   -.659E+02 -.538E+02 0.171E+02   0.139E+01 0.844E+00 0.312E+01   -.215E+01 0.604E+01 0.853E+01
   -.956E+01 0.693E+02 0.903E+01   -.327E+01 -.622E+02 -.696E+01   0.288E+01 0.364E+01 0.310E+01   0.919E+01 -.151E+02 -.555E+01
   0.877E+02 0.516E+01 0.275E+02   -.893E+02 -.797E+01 -.130E+02   0.133E+01 -.261E+00 -.447E+00   -.341E+01 0.358E+01 -.160E+02
   0.285E+01 -.792E+02 -.190E+02   0.175E+02 0.103E+03 0.425E+02   -.476E+01 -.354E+01 0.120E+01   -.170E+02 -.205E+02 -.247E+02
   -.571E+02 -.940E+02 -.226E+02   0.298E+02 0.117E+03 0.560E+02   0.226E+01 -.782E+01 -.527E+01   0.276E+02 -.135E+02 -.285E+02
   0.950E+01 -.116E+02 -.127E+02   -.285E+01 0.608E+01 0.261E+02   -.661E+00 0.166E+01 -.409E+00   -.982E+01 0.662E+01 -.136E+02
   0.943E+01 -.306E+01 0.890E+01   -.120E+02 0.739E+01 -.864E+01   -.573E+00 -.100E+01 -.189E+00   0.184E+01 -.351E+01 0.846E+00
   -.418E+02 0.208E+02 -.193E+01   0.588E+02 -.196E+02 0.123E+02   -.123E+01 0.130E+00 0.496E+00   -.109E+02 -.285E+01 -.121E+02
   0.448E+02 -.442E+02 0.826E+01   -.155E+02 0.118E+02 0.140E+02   -.424E+01 0.335E+01 0.851E+01   -.256E+02 0.292E+02 -.331E+02
   -.845E+00 -.387E+02 -.726E+02   -.135E+02 0.394E+02 0.831E+02   0.301E+01 -.647E+01 -.400E+01   0.147E+02 0.637E+01 -.536E+01
   0.192E+02 0.457E+02 -.631E+02   -.222E+02 -.433E+02 0.708E+02   0.343E+01 0.234E+01 0.273E+00   -.112E+01 -.630E+01 -.836E+01
   -.151E+02 0.324E+02 0.640E+02   0.322E+02 0.734E+01 -.840E+02   0.145E+01 0.804E+01 0.314E+01   -.164E+02 -.502E+02 0.157E+02
   -.280E+03 -.139E+03 -.456E+02   0.204E+03 0.970E+02 0.387E+02   -.232E+02 -.105E+02 0.320E+01   0.112E+03 0.583E+02 0.707E+01
   -.273E+02 -.403E+01 0.264E+02   0.288E+02 0.144E+01 -.232E+02   0.108E+01 0.175E+00 -.427E+00   -.396E+01 0.273E+01 -.369E+01
   -.302E+02 -.172E+02 -.307E+02   0.102E+02 0.263E+02 0.251E+02   0.645E+01 0.133E+01 -.461E+01   0.137E+02 -.105E+02 0.105E+02
   -.748E+02 0.264E+02 0.274E+02   0.763E+02 -.257E+02 -.430E+02   -.231E+01 0.485E+00 0.349E+01   0.188E+01 -.160E+01 0.111E+02
   -.570E+02 -.670E+02 -.489E+02   0.540E+02 0.676E+02 0.485E+02   0.199E+01 -.482E+01 -.281E+01   0.415E+01 0.646E+01 0.517E+01
   -.502E+02 0.120E+03 -.106E+03   0.603E+02 -.126E+03 0.112E+03   -.739E+01 0.792E+01 -.565E+01   -.409E+01 -.179E+01 0.125E+00
   -.532E+02 0.870E+02 -.945E+01   0.579E+02 -.785E+02 0.118E+02   -.425E+01 0.912E+00 0.191E+01   0.464E+00 -.126E+02 -.250E+01
   0.103E+02 -.606E+02 0.725E+01   -.151E+02 0.409E+02 0.711E+01   0.395E+01 0.196E+01 -.229E+01   -.120E+01 0.178E+02 -.103E+02
   0.640E+02 0.743E+02 0.596E+02   -.617E+02 -.630E+02 -.473E+02   0.591E+01 -.337E+01 0.305E+01   -.344E+01 -.192E+01 -.147E+02
   -.583E+02 0.296E+02 0.383E+02   0.579E+02 -.108E+02 -.465E+02   -.136E+01 -.120E+01 0.379E+01   -.313E+00 -.217E+02 0.489E+01
   0.529E+02 -.701E+01 0.621E+01   -.355E+02 0.682E+01 -.174E+02   0.117E+01 0.193E+01 -.479E+01   -.175E+02 -.265E+01 0.140E+02
   0.362E+02 -.674E+02 -.255E+02   -.343E+02 0.537E+02 0.100E+02   0.630E+01 0.479E+00 -.508E+01   -.656E+01 0.143E+02 0.225E+02
   -.194E+02 -.262E+02 0.138E+02   0.168E+02 0.206E+02 -.148E+02   -.704E+01 -.394E+01 -.179E+01   0.820E+01 0.105E+02 0.184E+01
   -.137E+02 -.281E+02 0.340E+02   0.154E+02 0.283E+02 -.417E+02   -.153E+00 0.162E+01 0.304E+01   -.222E+01 -.209E+01 0.391E+01
   -.350E+02 -.148E+02 -.759E+02   0.444E+02 0.190E+02 0.830E+02   -.201E+01 -.100E+01 -.271E+01   -.494E+01 -.218E+01 -.249E+01
   -.890E+02 -.153E+02 -.629E+02   0.811E+02 0.167E+02 0.587E+02   -.510E+01 -.421E+00 -.107E+01   0.162E+02 0.155E+01 0.862E+01
   -.329E+02 -.211E+02 -.126E+02   0.341E+02 0.151E+02 0.396E+01   0.155E+01 0.520E+01 0.254E+01   -.389E+01 0.542E+01 0.917E+01
   0.130E+03 0.157E+02 0.669E+02   -.129E+03 -.982E+01 -.695E+02   0.135E+01 0.803E+00 0.252E+01   -.554E+01 -.562E+01 -.139E+01
   0.632E+02 -.171E+02 0.680E+02   -.621E+02 0.150E+02 -.815E+02   -.106E-02 0.407E+00 0.285E+01   -.383E+01 0.550E+01 0.811E+01
   -.244E+02 -.323E+02 -.299E+01   0.237E+02 0.386E+02 0.416E+01   -.134E+01 -.296E+00 -.382E+01   0.412E+01 -.350E+01 0.172E+01
   0.340E+02 -.578E+01 -.174E+02   -.280E+02 0.604E+01 0.134E+02   0.303E+01 0.641E+00 0.333E+01   -.867E+01 -.848E+00 0.239E+01
   0.385E+02 0.966E+00 -.431E+02   -.378E+02 0.127E+01 0.458E+02   -.264E+00 -.112E+01 -.820E+00   -.536E+00 0.131E+00 -.186E+01
   -.879E+02 0.905E+02 -.217E+02   0.806E+02 -.875E+02 0.199E+02   0.842E+00 0.658E-01 0.285E-01   0.914E+01 -.836E+01 0.109E+01
   0.269E+02 0.173E+02 -.645E+01   -.180E+02 -.177E+02 0.423E+01   -.687E+00 0.107E+01 0.365E+00   -.823E+01 -.188E+01 0.183E+01
 -----------------------------------------------------------------------------------------------
   -.764E+00 -.263E+02 -.380E+02   -.281E-12 -.252E-12 0.230E-12   -.270E+02 -.281E+01 0.676E+01   0.451E+02 0.261E+02 0.265E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.41169      0.23519     10.70182         0.399992     -1.836160      1.792172
      8.06641      2.95164     -0.02570        -1.368578     -0.223275     -0.613342
      7.92767      0.09484      2.50455        -0.664526     -0.135369      0.916160
      0.04998      0.15997     10.43310         0.140496      0.165501     -1.450112
      2.59126      2.81334     10.45714        -2.169613     -3.230650      3.197885
      5.67907      5.43820     -0.05702        -0.475711      0.337357      0.589922
      7.98278      7.88075     10.58641        -1.811579     -0.780142     -0.136989
      2.72499     -0.05631      2.55341         2.191115     -0.342726     -0.471532
      5.08643      3.04538      3.43970        10.333337    -20.677876     -4.253524
      8.10034      5.35476      2.35707         0.928075      1.808516      2.506183
      5.41830     10.49122      5.23697        -0.141837     -0.330632      0.558033
      7.85891      2.43691      5.41275         3.348235      1.572704     -2.248427
      7.98438      0.03075      7.90698        -0.808944     -1.021658      0.458166
      0.13405      5.42897      0.01399        -4.313874     -0.295215      1.888835
      2.66933      8.01473      0.09407         4.968429      2.607241      0.791454
      0.24831      2.53915      2.52024        -3.636120      0.720074      3.574076
      3.25633      4.79799      3.26048        -7.075835      5.426238     -5.567743
      5.40307      7.96379      2.95849        -1.808354      0.275398     -2.527580
      0.13877      0.07643      5.35606        -2.976232     -1.902784     -0.453943
      2.95221      2.44676      5.29093        -4.113497     -2.880940      5.035349
      5.20835      5.46048      5.68347         6.149055      5.347174      2.655450
      7.74170      8.08572      5.08903         5.207584     -1.037267      0.675044
      2.92965      0.08442      8.27749        -1.495862     -3.713114     -3.758355
      5.21690      2.74521      8.14704         2.596251     -1.893311     -1.143593
      7.95833      5.30925      7.79147         3.444922      2.800052      1.791166
      0.26245      8.01034      2.42262        -4.308316      0.149845      3.823670
      0.31078      5.60450      5.19256        -6.936188      0.406134      1.203769
      2.63641      8.40982      5.52179        -0.229103     -2.153221     -1.019227
      0.00808      2.82661      7.94439        -1.945866      0.184791     -2.096408
      2.66698      5.52327      8.30325         1.401228     -0.105020     -1.106437
      5.33607      8.03142      8.08025         1.901011      2.719202      1.794851
      0.08857      8.05109      8.23784        -2.636102     -0.015717     -4.146415
      9.30044      4.31171      4.41041        -1.994118      0.134939     -1.626006
      1.12157      7.13579      3.99231         0.676159     -1.644394      1.962407
      1.41679      4.47315      6.59468        -1.087696     -1.831174      0.225536
      6.81094      6.50433      4.12089        -2.619292      1.288592     -2.799968
      9.49241      9.40619      4.04197        -1.510590     -0.660415      0.432766
      1.63095      1.11728      4.37135        -1.549745      0.253177     -3.319988
      6.69942      4.06074      6.79132        -2.524165     -1.389040     -3.314326
      9.22099      6.98508      6.73147         1.058283      0.566243     -0.564764
      1.30980      9.47165      6.68879        -0.990293      0.587604      1.478501
      9.35828      4.40595      9.42539        -1.135950     -4.075965      1.406493
      1.36493      6.90205      9.58004        -1.662153     -0.121971      0.462627
      1.46724      3.86031      1.49018        -1.512683      1.051564     -4.323573
      3.78594      9.28790      3.89477         6.774885     -1.184087     -0.642691
      6.50486      1.13793      3.65262         0.336261      0.358650      4.273957
      3.87410      7.03654      6.95827         2.424535     -1.925024     -1.165587
      6.63388      9.52455      6.92162        -1.024046     -2.330968     -3.838381
      9.48770      1.53681      6.31266        -2.048223     -0.802016      1.415909
      4.00468      3.91289      9.50460         0.618399      1.519739     -1.335208
      6.62678      6.42594      9.06020         1.353976      3.136638      2.737116
      9.69763      9.10754      9.54427        -3.340614     -1.004837      0.550290
      1.40573      1.46272      8.83871        -0.776766      0.132802      5.192634
      6.54727      4.05953      1.45177         6.750452      3.802664     -3.273878
      9.29484      6.84636      1.52235        -1.765536     -0.746970     -3.180258
      1.52051      9.29890      1.32307        -0.741836      0.562328     -0.104509
      4.16773      1.40409      6.95768        -0.862814     -1.062432     -1.645908
      4.23718      9.38093      9.33884        -1.677628     -0.408624      0.339932
      6.96329      1.48985      9.37285        -2.096522      2.369237      0.210205
      4.15893      6.64557      1.62094         2.545280      5.506819      1.160164
      6.88385      9.49898      1.20462        -0.488097     -3.861236      0.139125
      9.57712      1.46641      1.31382        -3.631315      0.513818     -1.918641
      3.82838      1.28225      1.30045        -2.335370     -0.642533      0.301012
      6.45619      1.36975      1.28907         2.758146      0.748878     -1.195912
      9.66662      4.02394      1.59174        -4.145494      3.185733     -0.647437
      9.42672      1.51174      3.85047        -1.502680     -0.260251      0.970285
      1.05885      1.40220      1.03541         4.647193     -1.437572     -1.116071
      4.18638      3.84880      1.24727        -1.305627      0.733557     -1.156918
      6.56745      6.97070      1.13224         3.779077     -0.230751      0.605750
      9.45996      9.74737      1.02319        -0.353300     -1.196641     -0.316470
      3.93532      0.98884      4.26445         2.245430     -1.193108     -0.634999
      6.61075      3.76643      3.59608         9.932848      4.492207      3.969435
      9.29115      6.72950      4.06758        -1.390516      0.396979     -0.942052
      6.52797      1.25237      6.46788         1.028788      0.165694     -0.313698
      9.19154      4.24953      6.47808         0.623254     -0.263073     -0.421463
      9.20668      1.14264      8.98238         3.252327      1.632728      1.634011
      1.53637      6.58824      1.33605        -2.650586      1.421453     -0.689724
      4.10408      9.62018      1.20679         0.184163     -3.165203      2.208393
      1.09293      3.72200      4.12342        -1.655629      0.409680      1.529028
      3.97330      6.86284      4.33343         5.548192      5.697774      1.090336
      6.80670      9.57349      3.85967        -2.506898     -4.289199      1.121051
      1.37750      1.64519      6.70003         1.164209     -0.609213     -2.612280
      3.85093      3.96104      6.45437         2.474915      1.208904      1.221746
      6.79524      6.81212      6.60672        -2.655811      0.392564     -1.160903
      9.31802      9.15676      6.77029        -0.843633      0.009288     -0.380641
      3.86505      1.42375      9.40032         1.986968      0.899847      1.625247
      6.48153      3.86737      9.13545         2.334695      2.591286      3.238909
      9.17806      6.51396      9.31732        -1.095476      5.575758      3.626227
      1.57821      9.43035      4.08796        -2.920498      1.311535     -1.108340
      1.47458      6.68357      7.02525        -2.934379      4.089488     -2.083740
      3.97753      9.34330      6.80766         1.704060      2.501020     -1.489824
      1.13094      4.11678      9.24347         0.709162      0.244820      2.417140
      4.25566      6.70380      9.69201        -0.259906      1.194782      0.043267
      6.57547      9.91459      9.38143         2.804711     -5.311963     -0.605384
      1.52664      9.55860      9.43631        -0.214076     -0.985280      0.081488
 -----------------------------------------------------------------------------------
    total drift:                               12.423494     -7.415588     -4.639042


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -995.85183159 eV

  energy  without entropy=     -995.82343161  energy(sigma->0) =     -995.83763160

 d Force = 0.3827839E+03[-0.839E+02, 0.849E+03]  d Energy = 0.2628567E+02 0.356E+03
 d Force = 0.2023769E+04[-0.553E+03, 0.460E+04]  d Ewald  = 0.1917785E+04 0.106E+03


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


    POTLOK:  cpu time      4.1673: real time      4.1696


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




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


    WAVPRE:  cpu time      0.0272: real time      0.0621
    FEWALD:  cpu time      0.0046: real time      0.0046

 real space projection operators:
  total allocation   :      64541.00 KBytes
  max/ min on nodes  :       4811.94       3638.94

    ORTHCH:  cpu time      0.2147: real time      0.2157
     LOOP+:  cpu time   1314.4882: real time   1315.8444


--------------------------------------- Ionic step        4  -------------------------------------------




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


    POTLOK:  cpu time      0.2673: real time      0.2673
    SETDIJ:  cpu time      3.8060: real time      3.8083
     EDDAV:  cpu time     27.4300: real time     27.4531
       DOS:  cpu time      0.0097: real time      0.0101
    CHARGE:  cpu time      0.0891: real time      0.0897
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     31.6049: real time     31.6312

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.1827161E+03  (-0.1414552E+03)
 number of electron     761.9999976 magnetization      -0.0000003
 augmentation part      -10.2418690 magnetization      -0.3152883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11262.59115767
  -exchange      EXHF   =      2063.43542612
  -V(xc)+E(xc)   XCENC  =      1529.43287268
  PAW double counting   =     64531.63094471   -64003.28748463
  entropy T*S    EENTRO =        -0.02183683
  eigenvalues    EBANDS =     -4593.37462994
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -981.13923273 eV

  energy without entropy =     -981.11739590  energy(sigma->0) =     -981.12831432
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2943: real time      0.3088
    SETDIJ:  cpu time      3.7269: real time      3.7285
     EDDAV:  cpu time     26.7933: real time     26.8138
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0835: real time      0.0835
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8988: real time     30.9355

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2327080E+02  (-0.1070517E+03)
 number of electron     761.9999972 magnetization      -0.0000008
 augmentation part       -3.8756427 magnetization      -0.1288807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11317.03118796
  -exchange      EXHF   =      2080.19703045
  -V(xc)+E(xc)   XCENC  =      1535.82948062
  PAW double counting   =     64426.79367984   -63878.85911742
  entropy T*S    EENTRO =        -0.00528666
  eigenvalues    EBANDS =     -4604.97126210
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.41003040 eV

  energy without entropy =    -1004.40474374  energy(sigma->0) =    -1004.40738707
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2811: real time      0.2937
    SETDIJ:  cpu time      3.7753: real time      3.7774
     EDDAV:  cpu time     26.4531: real time     26.4713
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0851: real time      0.0852
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5971: real time     30.6300

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.1607252E+03  (-0.7647474E+03)
 number of electron     761.9999972 magnetization      -0.0000003
 augmentation part        5.0276215 magnetization       0.3329386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11336.16104329
  -exchange      EXHF   =      2057.22703032
  -V(xc)+E(xc)   XCENC  =      1535.66339370
  PAW double counting   =     64740.76418155   -64246.19746947
  entropy T*S    EENTRO =        -0.10123410
  eigenvalues    EBANDS =     -4669.96669096
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1165.13519941 eV

  energy without entropy =    -1165.03396531  energy(sigma->0) =    -1165.08458236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2782: real time      0.2983
    SETDIJ:  cpu time      3.8600: real time      3.8620
     EDDAV:  cpu time     27.2189: real time     27.2375
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0822: real time      0.0822
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4417: real time     31.4824

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.1603790E+03  (-0.1911788E+03)
 number of electron     761.9999971 magnetization      -0.0000004
 augmentation part      -10.4622938 magnetization       0.2032838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11309.40709458
  -exchange      EXHF   =      2009.71689767
  -V(xc)+E(xc)   XCENC  =      1526.74708628
  PAW double counting   =     64169.45000797   -63672.11981181
  entropy T*S    EENTRO =        -0.00987520
  eigenvalues    EBANDS =     -4482.77009238
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.75624923 eV

  energy without entropy =    -1004.74637403  energy(sigma->0) =    -1004.75131163
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2961
    SETDIJ:  cpu time      3.8146: real time      3.8159
     EDDAV:  cpu time     26.9511: real time     26.9706
       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     31.1275: real time     31.1631

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.1740012E+02  (-0.6859009E+02)
 number of electron     761.9999969 magnetization      -0.0000003
 augmentation part      -11.5836338 magnetization       0.1983842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11269.37131765
  -exchange      EXHF   =      2064.87623668
  -V(xc)+E(xc)   XCENC  =      1530.09490911
  PAW double counting   =     64309.78030898   -63773.39200055
  entropy T*S    EENTRO =        -0.02636346
  eigenvalues    EBANDS =     -4602.95453149
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -987.35612556 eV

  energy without entropy =     -987.32976210  energy(sigma->0) =     -987.34294383
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2948: real time      0.2958
    SETDIJ:  cpu time      3.7270: real time      3.7285
     EDDAV:  cpu time     27.1963: real time     27.2165
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0830: real time      0.0830
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.3033: real time     31.3260

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.1828940E+02  (-0.6938424E+02)
 number of electron     761.9999968 magnetization      -0.0000003
 augmentation part       -3.6382839 magnetization      -0.0742506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11318.16404329
  -exchange      EXHF   =      2085.38364848
  -V(xc)+E(xc)   XCENC  =      1536.84938382
  PAW double counting   =     64152.64465898   -63595.36044063
  entropy T*S    EENTRO =        -0.00805914
  eigenvalues    EBANDS =     -4620.62730409
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.64552304 eV

  energy without entropy =    -1005.63746390  energy(sigma->0) =    -1005.64149347
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2954
    SETDIJ:  cpu time      3.7655: real time      3.7673
     EDDAV:  cpu time     26.3701: real time     26.3870
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.4967: real time     30.5319

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.1799990E+03  (-0.8491044E+03)
 number of electron     761.9999971 magnetization       0.0000001
 augmentation part        4.2513133 magnetization       1.0324816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11326.17162074
  -exchange      EXHF   =      2048.52302608
  -V(xc)+E(xc)   XCENC  =      1534.27357738
  PAW double counting   =     64652.97336940   -64163.33547687
  entropy T*S    EENTRO =        -0.09111575
  eigenvalues    EBANDS =     -4685.45293496
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1185.64454262 eV

  energy without entropy =    -1185.55342687  energy(sigma->0) =    -1185.59898475
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2970
    SETDIJ:  cpu time      3.8674: real time      3.8685
     EDDAV:  cpu time     27.0522: real time     27.0720
       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     31.2788: real time     31.3174

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1785370E+03  (-0.1265663E+03)
 number of electron     761.9999970 magnetization      -0.0000001
 augmentation part      -12.5471550 magnetization       0.8634842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11271.55886956
  -exchange      EXHF   =      2004.48360318
  -V(xc)+E(xc)   XCENC  =      1525.12012110
  PAW double counting   =     63929.51297987   -63428.37008948
  entropy T*S    EENTRO =        -0.00013781
  eigenvalues    EBANDS =     -4519.93179326
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.10755313 eV

  energy without entropy =    -1007.10741532  energy(sigma->0) =    -1007.10748422
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2821: real time      0.2964
    SETDIJ:  cpu time      3.8214: real time      3.8234
     EDDAV:  cpu time     27.0031: real time     27.0231
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.1870: real time     31.2233

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.2930549E+02  (-0.5483572E+02)
 number of electron     761.9999969 magnetization       0.0000001
 augmentation part      -12.7432483 magnetization       0.5864679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11237.55976403
  -exchange      EXHF   =      2071.08563594
  -V(xc)+E(xc)   XCENC  =      1529.59613469
  PAW double counting   =     64077.60715512   -63532.90307157
  entropy T*S    EENTRO =        -0.02935681
  eigenvalues    EBANDS =     -4639.23542851
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -977.80206234 eV

  energy without entropy =     -977.77270553  energy(sigma->0) =     -977.78738393
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2862: real time      0.2959
    SETDIJ:  cpu time      3.7312: real time      3.7330
     EDDAV:  cpu time     27.3618: real time     27.3788
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0940: real time      0.0940
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4756: real time     31.5042

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.1673268E+02  (-0.6218610E+02)
 number of electron     761.9999970 magnetization       0.0000002
 augmentation part       -3.4966958 magnetization       0.1772498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11304.53342968
  -exchange      EXHF   =      2089.69496081
  -V(xc)+E(xc)   XCENC  =      1537.42896451
  PAW double counting   =     63868.47249663   -63302.87487324
  entropy T*S    EENTRO =        -0.00016126
  eigenvalues    EBANDS =     -4636.35933178
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -994.53474118 eV

  energy without entropy =     -994.53457992  energy(sigma->0) =     -994.53466055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3299: real time      0.3306
    SETDIJ:  cpu time      3.7750: real time      3.7763
     EDDAV:  cpu time     26.3436: real time     26.3612
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5302: real time     30.5498

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.1655433E+03  (-0.8157954E+03)
 number of electron     761.9999972 magnetization       0.0000002
 augmentation part        3.7341574 magnetization       0.3124233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11287.69065042
  -exchange      EXHF   =      2037.62649995
  -V(xc)+E(xc)   XCENC  =      1532.10915661
  PAW double counting   =     64298.09331126   -63799.56847918
  entropy T*S    EENTRO =        -0.11480989
  eigenvalues    EBANDS =     -4694.16972831
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1160.07806714 eV

  energy without entropy =    -1159.96325725  energy(sigma->0) =    -1160.02066220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2953
    SETDIJ:  cpu time      3.8648: real time      3.8666
     EDDAV:  cpu time     27.3446: real time     27.3633
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0784
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     31.5707: real time     31.6054

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.1497902E+03  (-0.1600785E+03)
 number of electron     761.9999970 magnetization       0.0000002
 augmentation part      -12.0560386 magnetization       0.2212136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11237.95466877
  -exchange      EXHF   =      2001.72535247
  -V(xc)+E(xc)   XCENC  =      1522.11594136
  PAW double counting   =     63733.83842004   -63227.95440600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4555.69511771
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.28784578 eV

  energy without entropy =    -1010.28784578  energy(sigma->0) =    -1010.28784578
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2958
    SETDIJ:  cpu time      3.8200: real time      3.8219
     EDDAV:  cpu time     27.0278: real time     27.0455
       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     31.2250: real time     31.2448

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.2791909E+02  (-0.6067815E+02)
 number of electron     761.9999968 magnetization       0.0000003
 augmentation part      -12.8512131 magnetization       0.2024980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11233.42941597
  -exchange      EXHF   =      2072.08000703
  -V(xc)+E(xc)   XCENC  =      1528.66520403
  PAW double counting   =     64009.58459731   -63462.96845917
  entropy T*S    EENTRO =        -0.03631167
  eigenvalues    EBANDS =     -4649.90100908
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -982.36875469 eV

  energy without entropy =     -982.33244302  energy(sigma->0) =     -982.35059886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2952
    SETDIJ:  cpu time      3.7266: real time      3.7284
     EDDAV:  cpu time     27.8608: real time     27.8791
       DOS:  cpu time      0.0018: real time      0.0020
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.9454: real time     31.9830

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.7352946E+01  (-0.4192729E+02)
 number of electron     761.9999970 magnetization       0.0000003
 augmentation part       -4.9601475 magnetization      -0.0696071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11309.22514995
  -exchange      EXHF   =      2090.65175988
  -V(xc)+E(xc)   XCENC  =      1537.86580146
  PAW double counting   =     63783.39655427   -63214.67073059
  entropy T*S    EENTRO =        -0.00173559
  eigenvalues    EBANDS =     -4631.37483317
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -989.72170085 eV

  energy without entropy =     -989.71996526  energy(sigma->0) =     -989.72083306
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2955
    SETDIJ:  cpu time      3.7801: real time      3.7819
     EDDAV:  cpu time     26.6659: real time     26.6840
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0794: real time      0.0795
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8070: real time     30.8437

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) :-0.1885276E+03  (-0.8201196E+03)
 number of electron     761.9999972 magnetization       0.0000003
 augmentation part        3.9526841 magnetization      -0.0707113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11299.83008869
  -exchange      EXHF   =      2047.19546882
  -V(xc)+E(xc)   XCENC  =      1533.76721986
  PAW double counting   =     64088.96427026   -63580.29098192
  entropy T*S    EENTRO =        -0.10377940
  eigenvalues    EBANDS =     -4721.58807508
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1178.24933332 eV

  energy without entropy =    -1178.14555393  energy(sigma->0) =    -1178.19744362
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2971
    SETDIJ:  cpu time      3.8276: real time      3.8294
     EDDAV:  cpu time     27.5328: real time     27.5517
       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     31.7194: real time     31.7580

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1730861E+03  (-0.1407126E+03)
 number of electron     761.9999970 magnetization       0.0000001
 augmentation part      -12.7168078 magnetization      -0.5733719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11246.38725370
  -exchange      EXHF   =      2002.75204948
  -V(xc)+E(xc)   XCENC  =      1523.24518004
  PAW double counting   =     63659.31279698   -63148.69163942
  entropy T*S    EENTRO =        -0.00000355
  eigenvalues    EBANDS =     -4549.03097381
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.16321115 eV

  energy without entropy =    -1005.16320760  energy(sigma->0) =    -1005.16320937
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2820: real time      0.2966
    SETDIJ:  cpu time      3.8168: real time      3.8182
     EDDAV:  cpu time     27.1146: real time     27.1348
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2932: real time     31.3294

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.2318523E+02  (-0.5398152E+02)
 number of electron     761.9999968 magnetization       0.0000001
 augmentation part      -14.1663560 magnetization      -0.4423003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11211.05665940
  -exchange      EXHF   =      2067.80035970
  -V(xc)+E(xc)   XCENC  =      1528.03737566
  PAW double counting   =     63904.59665198   -63353.92476701
  entropy T*S    EENTRO =        -0.00128994
  eigenvalues    EBANDS =     -4671.06628228
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -981.97797847 eV

  energy without entropy =     -981.97668853  energy(sigma->0) =     -981.97733350
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2940: real time      0.2942
    SETDIJ:  cpu time      3.7257: real time      3.7276
     EDDAV:  cpu time     27.1333: real time     27.1522
       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     31.2344: real time     31.2554

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.7274119E+01  (-0.3253928E+02)
 number of electron     761.9999973 magnetization       0.0000002
 augmentation part       -5.0473570 magnetization      -0.0909053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11285.03530534
  -exchange      EXHF   =      2093.76370093
  -V(xc)+E(xc)   XCENC  =      1537.46913194
  PAW double counting   =     63719.76965935   -63145.67189893
  entropy T*S    EENTRO =        -0.02439263
  eigenvalues    EBANDS =     -4663.15962533
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -989.25209719 eV

  energy without entropy =     -989.22770456  energy(sigma->0) =     -989.23990087
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2825: real time      0.2961
    SETDIJ:  cpu time      3.8034: real time      3.8054
     EDDAV:  cpu time     26.7770: real time     26.7968
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9446: real time     30.9801

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.1847629E+03  (-0.7697782E+03)
 number of electron     761.9999974 magnetization      -0.0000004
 augmentation part        6.1146826 magnetization      -0.0937837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11302.92406818
  -exchange      EXHF   =      2050.91432311
  -V(xc)+E(xc)   XCENC  =      1533.71244903
  PAW double counting   =     63944.90602687   -63428.17614229
  entropy T*S    EENTRO =        -0.03215932
  eigenvalues    EBANDS =     -4726.05204671
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.01498467 eV

  energy without entropy =    -1173.98282534  energy(sigma->0) =    -1173.99890500
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2951
    SETDIJ:  cpu time      3.8345: real time      3.8364
     EDDAV:  cpu time     26.9583: real time     26.9758
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.1553: real time     31.1888

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.8452488E+02  (-0.4859473E+03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part       -0.6969256 magnetization       0.0827598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11328.98306123
  -exchange      EXHF   =      2009.67937076
  -V(xc)+E(xc)   XCENC  =      1524.40468125
  PAW double counting   =     64025.11132221   -63533.39655943
  entropy T*S    EENTRO =        -0.04968307
  eigenvalues    EBANDS =     -4539.89280344
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.49010013 eV

  energy without entropy =    -1089.44041706  energy(sigma->0) =    -1089.46525859
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2959
    SETDIJ:  cpu time      3.8524: real time      3.8543
     EDDAV:  cpu time     27.2592: real time     27.2769
       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     31.4708: real time     31.5073

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.8794806E+02  (-0.1647441E+03)
 number of electron     761.9999968 magnetization      -0.0000001
 augmentation part      -13.6046449 magnetization      -0.0556737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11279.93878233
  -exchange      EXHF   =      2034.25956116
  -V(xc)+E(xc)   XCENC  =      1523.84778732
  PAW double counting   =     64199.84153137   -63684.36473442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4548.82403789
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54204196 eV

  energy without entropy =    -1001.54204196  energy(sigma->0) =    -1001.54204196
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2953
    SETDIJ:  cpu time      3.7309: real time      3.7327
     EDDAV:  cpu time     27.1584: real time     27.1778
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0781: real time      0.0782
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2483: real time     31.2863

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.2696977E+01  (-0.5568310E+02)
 number of electron     761.9999971 magnetization       0.0000000
 augmentation part       -4.0111242 magnetization      -0.0815522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11300.92356535
  -exchange      EXHF   =      2091.79628653
  -V(xc)+E(xc)   XCENC  =      1534.43160443
  PAW double counting   =     64220.41061742   -63663.96713096
  entropy T*S    EENTRO =        -0.01003515
  eigenvalues    EBANDS =     -4634.21947443
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -998.84506469 eV

  energy without entropy =     -998.83502954  energy(sigma->0) =     -998.84004712
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2947
    SETDIJ:  cpu time      3.7606: real time      3.7626
     EDDAV:  cpu time     26.6190: real time     26.6379
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7554: real time     30.7764

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.2165175E+03  (-0.8827837E+03)
 number of electron     761.9999974 magnetization       0.0000015
 augmentation part        7.8505519 magnetization       0.8050139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11360.01007669
  -exchange      EXHF   =      2064.87429555
  -V(xc)+E(xc)   XCENC  =      1536.04352327
  PAW double counting   =     64632.10927545   -64136.80430305
  entropy T*S    EENTRO =        -0.05370264
  eigenvalues    EBANDS =     -4705.15822929
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1215.36258457 eV

  energy without entropy =    -1215.30888193  energy(sigma->0) =    -1215.33573325
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2959
    SETDIJ:  cpu time      3.8455: real time      3.8472
     EDDAV:  cpu time     26.7284: real time     26.7453
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9364: real time     30.9700

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.8965715E+02  (-0.6472699E+03)
 number of electron     761.9999973 magnetization      -0.0000007
 augmentation part        2.7895948 magnetization       0.1513194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11391.36960965
  -exchange      EXHF   =      2014.95287594
  -V(xc)+E(xc)   XCENC  =      1527.16165035
  PAW double counting   =     64490.74847033   -64026.03844911
  entropy T*S    EENTRO =        -0.01068433
  eigenvalues    EBANDS =     -4494.78631866
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1125.70543230 eV

  energy without entropy =    -1125.69474796  energy(sigma->0) =    -1125.70009013
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2951
    SETDIJ:  cpu time      3.8525: real time      3.8543
     EDDAV:  cpu time     26.9008: real time     26.9180
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1299: real time     31.1490

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.1277877E+03  (-0.1739012E+03)
 number of electron     761.9999970 magnetization       0.0000006
 augmentation part      -12.8030317 magnetization       0.2342807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11301.45263643
  -exchange      EXHF   =      2019.27269087
  -V(xc)+E(xc)   XCENC  =      1524.17192764
  PAW double counting   =     64503.50770930   -64009.67528334
  entropy T*S    EENTRO =        -0.05545121
  eigenvalues    EBANDS =     -4487.32328625
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -997.91769659 eV

  energy without entropy =     -997.86224538  energy(sigma->0) =     -997.88997098
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2951
    SETDIJ:  cpu time      3.7214: real time      3.7232
     EDDAV:  cpu time     27.5583: real time     27.5768
       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     31.6400: real time     31.6763

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.1298071E+02  (-0.6838122E+02)
 number of electron     761.9999975 magnetization      -0.0000003
 augmentation part       -4.4403634 magnetization      -0.0680063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11294.70422984
  -exchange      EXHF   =      2085.91477303
  -V(xc)+E(xc)   XCENC  =      1532.99640971
  PAW double counting   =     64571.12496947   -64028.96882117
  entropy T*S    EENTRO =        -0.00001423
  eigenvalues    EBANDS =     -4630.89812258
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.89840276 eV

  energy without entropy =    -1010.89838853  energy(sigma->0) =    -1010.89839565
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2903: real time      0.2950
    SETDIJ:  cpu time      3.8106: real time      3.8124
     EDDAV:  cpu time     26.5393: real time     26.5574
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0845: real time      0.0845
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7272: real time     30.7519

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.2086074E+03  (-0.9026717E+03)
 number of electron     761.9999979 magnetization       0.0000023
 augmentation part        7.5285826 magnetization       0.4344260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11373.10400243
  -exchange      EXHF   =      2073.05860364
  -V(xc)+E(xc)   XCENC  =      1536.58154477
  PAW double counting   =     64960.62029680   -64474.81024177
  entropy T*S    EENTRO =        -0.07153185
  eigenvalues    EBANDS =     -4695.41712051
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1219.50581852 eV

  energy without entropy =    -1219.43428667  energy(sigma->0) =    -1219.47005260
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2956
    SETDIJ:  cpu time      3.8365: real time      3.8380
     EDDAV:  cpu time     26.9882: real time     27.0083
       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     31.1841: real time     31.2222

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.1962885E+03  (-0.2884558E+03)
 number of electron     761.9999981 magnetization       0.0000014
 augmentation part       -8.1862447 magnetization       0.9954177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11358.68388587
  -exchange      EXHF   =      2012.38160787
  -V(xc)+E(xc)   XCENC  =      1527.75682444
  PAW double counting   =     64356.58540815   -63876.94720931
  entropy T*S    EENTRO =        -0.00479544
  eigenvalues    EBANDS =     -4437.94185486
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1023.21727219 eV

  energy without entropy =    -1023.21247675  energy(sigma->0) =    -1023.21487447
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2966
    SETDIJ:  cpu time      3.8266: real time      3.8284
     EDDAV:  cpu time     26.8128: real time     26.8306
       DOS:  cpu time      0.0017: 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     31.0170: real time     31.0375

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2588478E+02  (-0.1054498E+03)
 number of electron     761.9999971 magnetization      -0.0000011
 augmentation part      -11.8536908 magnetization       0.5507566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11256.92117242
  -exchange      EXHF   =      2048.72464849
  -V(xc)+E(xc)   XCENC  =      1527.43125616
  PAW double counting   =     64246.53718119   -63723.96620686
  entropy T*S    EENTRO =        -0.05078895
  eigenvalues    EBANDS =     -4592.72404597
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -997.33249553 eV

  energy without entropy =     -997.28170658  energy(sigma->0) =     -997.30710105
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2961
    SETDIJ:  cpu time      3.7165: real time      3.7185
     EDDAV:  cpu time     27.8083: real time     27.8268
       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     31.9014: real time     31.9227

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.1615617E+02  (-0.6909524E+02)
 number of electron     761.9999972 magnetization       0.0000008
 augmentation part       -3.8024279 magnetization       0.1684488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11282.10755419
  -exchange      EXHF   =      2082.58338765
  -V(xc)+E(xc)   XCENC  =      1534.74413838
  PAW double counting   =     64070.33202311   -63517.61482123
  entropy T*S    EENTRO =        -0.01277225
  eigenvalues    EBANDS =     -4655.04969638
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.48866209 eV

  energy without entropy =    -1013.47588984  energy(sigma->0) =    -1013.48227596
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2973
    SETDIJ:  cpu time      3.8012: real time      3.8028
     EDDAV:  cpu time     26.4661: real time     26.4835
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0793: real time      0.0794
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.6274: real time     30.6654

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.1704781E+03  (-0.8739691E+03)
 number of electron     761.9999981 magnetization       0.0000016
 augmentation part        6.0270602 magnetization       1.2086022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11336.36490415
  -exchange      EXHF   =      2060.91948676
  -V(xc)+E(xc)   XCENC  =      1535.11997663
  PAW double counting   =     64604.29204431   -64115.58195804
  entropy T*S    EENTRO =        -0.08515184
  eigenvalues    EBANDS =     -4685.90285861
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1183.96673212 eV

  energy without entropy =    -1183.88158028  energy(sigma->0) =    -1183.92415620
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2955
    SETDIJ:  cpu time      3.8324: real time      3.8344
     EDDAV:  cpu time     27.1128: real time     27.1324
       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     31.3218: real time     31.3438

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1506374E+03  (-0.2416448E+03)
 number of electron     761.9999979 magnetization       0.0000003
 augmentation part      -12.0731024 magnetization       0.2804476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11310.46158241
  -exchange      EXHF   =      2004.09779962
  -V(xc)+E(xc)   XCENC  =      1525.24489695
  PAW double counting   =     64019.52972832   -63529.24778030
  entropy T*S    EENTRO =        -0.01550926
  eigenvalues    EBANDS =     -4496.11355200
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1033.32936625 eV

  energy without entropy =    -1033.31385699  energy(sigma->0) =    -1033.32161162
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2770: real time      0.2930
    SETDIJ:  cpu time      3.8262: real time      3.8278
     EDDAV:  cpu time     27.3880: real time     27.4065
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.5729: real time     31.6090

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.4412035E+02  (-0.6492589E+02)
 number of electron     761.9999973 magnetization       0.0000002
 augmentation part      -13.0007465 magnetization       0.4614677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11254.57468588
  -exchange      EXHF   =      2071.08680510
  -V(xc)+E(xc)   XCENC  =      1529.82364125
  PAW double counting   =     64083.68395709   -63544.01443721
  entropy T*S    EENTRO =        -0.02076825
  eigenvalues    EBANDS =     -4628.83015763
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -989.20901271 eV

  energy without entropy =     -989.18824445  energy(sigma->0) =     -989.19862858
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2944
    SETDIJ:  cpu time      3.7777: real time      3.7795
     EDDAV:  cpu time     27.4950: real time     27.5149
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.6362: real time     31.6707

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.1664909E+02  (-0.4812493E+02)
 number of electron     761.9999975 magnetization      -0.0000002
 augmentation part       -3.9544979 magnetization       0.2009369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11295.74232487
  -exchange      EXHF   =      2088.84180276
  -V(xc)+E(xc)   XCENC  =      1537.91496214
  PAW double counting   =     63813.47584375   -63247.44314214
  entropy T*S    EENTRO =        -0.00209707
  eigenvalues    EBANDS =     -4656.53978236
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.85810496 eV

  energy without entropy =    -1005.85600789  energy(sigma->0) =    -1005.85705642
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2952
    SETDIJ:  cpu time      3.7673: real time      3.7693
     EDDAV:  cpu time     26.5764: real time     26.5949
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7211: real time     30.7417

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.1590559E+03  (-0.8381551E+03)
 number of electron     761.9999943 magnetization      -0.0000107
 augmentation part        5.0014125 magnetization      -0.0065260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11299.97501273
  -exchange      EXHF   =      2046.05356415
  -V(xc)+E(xc)   XCENC  =      1533.03723343
  PAW double counting   =     64206.45539255   -63705.04566355
  entropy T*S    EENTRO =        -0.06976303
  eigenvalues    EBANDS =     -4699.00635339
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.91396974 eV

  energy without entropy =    -1164.84420671  energy(sigma->0) =    -1164.87908823
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2957
    SETDIJ:  cpu time      3.8344: real time      3.8364
     EDDAV:  cpu time     26.9053: real time     26.9231
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0794: real time      0.0799
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0995: real time     31.1372

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.1365040E+03  (-0.2432601E+03)
 number of electron     761.9999935 magnetization      -0.0000000
 augmentation part      -12.3263597 magnetization       0.0387192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11258.43176939
  -exchange      EXHF   =      1999.20623080
  -V(xc)+E(xc)   XCENC  =      1522.17606964
  PAW double counting   =     63883.37228482   -63386.42455157
  entropy T*S    EENTRO =        -0.00560696
  eigenvalues    EBANDS =     -4541.93928418
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1028.40999400 eV

  energy without entropy =    -1028.40438704  energy(sigma->0) =    -1028.40719052
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.8294: real time      3.8315
     EDDAV:  cpu time     27.3374: real time     27.3563
       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     31.5437: real time     31.5646

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.3508571E+02  (-0.6952706E+02)
 number of electron     761.9999947 magnetization       0.0000003
 augmentation part      -13.6446515 magnetization       0.4882015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11201.01095053
  -exchange      EXHF   =      2063.70290583
  -V(xc)+E(xc)   XCENC  =      1526.45556888
  PAW double counting   =     64088.12325971   -63544.88558045
  entropy T*S    EENTRO =        -0.02920262
  eigenvalues    EBANDS =     -4679.31691875
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -993.32428511 eV

  energy without entropy =     -993.29508249  energy(sigma->0) =     -993.30968380
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2947
    SETDIJ:  cpu time      3.7246: real time      3.7264
     EDDAV:  cpu time     27.4092: real time     27.4291
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0773: real time      0.0774
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4917: real time     31.5298

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.4180211E+01  (-0.4214592E+02)
 number of electron     761.9999967 magnetization       0.0000023
 augmentation part       -4.3059166 magnetization       0.1933133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11292.11818979
  -exchange      EXHF   =      2097.10139388
  -V(xc)+E(xc)   XCENC  =      1537.72689604
  PAW double counting   =     63831.76915228   -63261.46093687
  entropy T*S    EENTRO =        -0.00024251
  eigenvalues    EBANDS =     -4664.15920220
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -997.50449634 eV

  energy without entropy =     -997.50425383  energy(sigma->0) =     -997.50437508
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2942
    SETDIJ:  cpu time      3.7744: real time      3.7764
     EDDAV:  cpu time     26.6820: real time     26.6995
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0787: real time      0.0793
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.8168: real time     30.8522

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.1844360E+03  (-0.8320910E+03)
 number of electron     761.9999894 magnetization      -0.0000376
 augmentation part        5.9283631 magnetization      -0.2866283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11311.52742309
  -exchange      EXHF   =      2050.74352073
  -V(xc)+E(xc)   XCENC  =      1534.14900591
  PAW double counting   =     64129.04620766   -63620.90374152
  entropy T*S    EENTRO =        -0.04379382
  eigenvalues    EBANDS =     -4717.04087839
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1181.94046969 eV

  energy without entropy =    -1181.89667587  energy(sigma->0) =    -1181.91857278
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2975
    SETDIJ:  cpu time      3.8405: real time      3.8424
     EDDAV:  cpu time     26.8764: real time     26.8950
       DOS:  cpu time      0.0015: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     31.0007: real time     31.0366

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.9416432E+02  (-0.4239270E+03)
 number of electron     761.9999894 magnetization      -0.0000376
 augmentation part        5.9283631 magnetization      -0.2866283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54540.47632517
  -Hartree energ DENC   =    -11310.86671703
  -exchange      EXHF   =      2005.61975773
  -V(xc)+E(xc)   XCENC  =      1524.03151182
  PAW double counting   =     63941.59898023   -63450.77971754
  entropy T*S    EENTRO =        -0.03970904
  eigenvalues    EBANDS =     -4550.97688898
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1087.77614999 eV

  energy without entropy =    -1087.73644096  energy(sigma->0) =    -1087.75629548
  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 -71.2630       2 -72.2880       3 -71.3758       4 -71.4653       5 -73.0357
       6 -72.9244       7 -72.8397       8 -71.6202       9 -74.1586      10 -66.2746
      11 -72.1260      12 -27.0954      13 -70.6630      14 -72.7577      15 -72.4760
      16 -71.4834      17 -55.4297      18 -72.2155      19 -70.9383      20 -73.2336
      21 -74.1914      22 -69.3856      23 -71.4427      24 -71.5266      25 -68.7432
      26 -72.0198      27 -62.7078      28 -71.7048      29 -71.4793      30 -73.1268
      31 -71.8888      32 -71.0505      33 -68.8834      34 -62.2133      35 -61.5303
      36 -62.9682      37 -60.3026      38 -62.3080      39 -61.5561      40 -67.5865
      41 -62.1929      42 -62.4709      43 -63.0260      44 -64.2080      45 -62.6717
      46 -61.8626      47 -62.3000      48 -62.7272      49 -59.8391      50 -63.5125
      51 -62.9807      52 -62.8899      53 -62.2749      54 -63.6713      55 -62.5707
      56 -62.2619      57 -62.5812      58 -61.9073      59 -62.1356      60 -65.9917
      61 -61.4191      62 -62.1041      63 -62.5395      64 -61.7764      65 -62.9811
      66 -59.9033      67 -62.5615      68 -77.6171      69 -63.3454      70 -61.6961
      71 -63.5527      72 -65.4011      73 -61.1918      74 -60.2607      75 -64.2826
      76 -62.2591      77 -62.4087      78 -61.7144      79 -63.4986      80 -65.6600
      81 -63.1485      82 -61.6103      83 -63.0658      84 -63.2761      85 -63.8855
      86 -63.0332      87 -62.9244      88 -62.8345      89 -61.7998      90 -61.5900
      91 -62.1102      92 -62.9301      93 -62.5554      94 -61.8503      95 -62.1485



 E-fermi :   8.4930     XC(G=0):  -9.3455     alpha+bet :-16.8580

 Fermi energy:         8.5019657776

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7209      1.00000
      2     -31.3895      1.00000
      3     -30.7110      1.00000
      4     -30.6033      1.00000
      5     -30.4853      1.00000
      6     -30.3849      1.00000
      7     -30.2228      1.00000
      8     -30.1137      1.00000
      9     -29.9651      1.00000
     10     -29.8576      1.00000
     11     -29.8423      1.00000
     12     -29.6807      1.00000
     13     -29.4737      1.00000
     14     -29.4601      1.00000
     15     -29.3571      1.00000
     16     -29.3028      1.00000
     17     -29.2241      1.00000
     18     -29.2007      1.00000
     19     -29.1622      1.00000
     20     -29.1362      1.00000
     21     -29.0661      1.00000
     22     -28.9580      1.00000
     23     -28.8059      1.00000
     24     -28.7048      1.00000
     25     -28.5521      1.00000
     26     -28.5224      1.00000
     27     -28.0087      1.00000
     28     -27.6345      1.00000
     29     -26.4376      1.00000
     30     -24.1476      1.00000
     31     -22.6619      1.00000
     32     -20.6766      1.00000
     33     -19.4386      1.00000
     34     -17.8794      1.00000
     35     -17.5411      1.00000
     36     -17.4315      1.00000
     37     -17.3211      1.00000
     38     -17.1783      1.00000
     39     -16.8617      1.00000
     40     -16.8353      1.00000
     41     -16.7136      1.00000
     42     -16.7028      1.00000
     43     -16.6763      1.00000
     44     -16.5866      1.00000
     45     -16.4324      1.00000
     46     -16.4149      1.00000
     47     -16.3245      1.00000
     48     -16.2316      1.00000
     49     -16.2191      1.00000
     50     -16.0966      1.00000
     51     -16.0275      1.00000
     52     -16.0232      1.00000
     53     -15.9919      1.00000
     54     -15.9158      1.00000
     55     -15.8479      1.00000
     56     -15.8336      1.00000
     57     -15.7255      1.00000
     58     -15.6535      1.00000
     59     -15.6254      1.00000
     60     -15.5651      1.00000
     61     -15.4923      1.00000
     62     -15.4482      1.00000
     63     -15.4041      1.00000
     64     -15.2890      1.00000
     65     -15.2241      1.00000
     66     -15.2051      1.00000
     67     -15.1417      1.00000
     68     -15.0757      1.00000
     69     -15.0309      1.00000
     70     -14.9436      1.00000
     71     -14.8756      1.00000
     72     -14.8074      1.00000
     73     -14.6936      1.00000
     74     -14.6769      1.00000
     75     -14.5556      1.00000
     76     -14.4533      1.00000
     77     -14.3933      1.00000
     78     -14.3766      1.00000
     79     -14.2878      1.00000
     80     -14.1794      1.00000
     81     -14.0707      1.00000
     82     -14.0400      1.00000
     83     -13.9552      1.00000
     84     -13.7768      1.00000
     85     -13.7236      1.00000
     86     -13.6713      1.00000
     87     -13.5322      1.00000
     88     -13.4805      1.00000
     89     -13.2445      1.00000
     90     -13.1100      1.00000
     91     -13.0047      1.00000
     92     -12.8885      1.00000
     93     -12.7325      1.00000
     94     -12.4984      1.00000
     95     -12.3977      1.00000
     96     -12.3464      1.00000
     97     -12.3124      1.00000
     98     -12.1577      1.00000
     99     -12.1315      1.00000
    100     -12.0277      1.00000
    101     -11.9672      1.00000
    102     -11.9340      1.00000
    103     -11.8365      1.00000
    104     -11.7807      1.00000
    105     -11.7101      1.00000
    106     -11.6789      1.00000
    107     -11.6668      1.00000
    108     -11.5713      1.00000
    109     -11.5670      1.00000
    110     -11.5293      1.00000
    111     -11.4912      1.00000
    112     -11.4407      1.00000
    113     -11.3820      1.00000
    114     -11.3496      1.00000
    115     -11.2898      1.00000
    116     -11.2159      1.00000
    117     -11.1909      1.00000
    118     -11.1702      1.00000
    119     -11.1332      1.00000
    120     -11.0821      1.00000
    121     -11.0374      1.00000
    122     -11.0034      1.00000
    123     -10.9700      1.00000
    124     -10.9322      1.00000
    125     -10.8648      1.00000
    126     -10.8174      1.00000
    127     -10.7772      1.00000
    128     -10.7378      1.00000
    129     -10.6976      1.00000
    130     -10.6399      1.00000
    131     -10.5821      1.00000
    132     -10.5355      1.00000
    133     -10.4519      1.00000
    134     -10.4261      1.00000
    135     -10.3409      1.00000
    136     -10.2942      1.00000
    137     -10.2255      1.00000
    138     -10.1390      1.00000
    139     -10.0992      1.00000
    140     -10.0393      1.00000
    141      -9.9457      1.00000
    142      -9.8944      1.00000
    143      -9.8452      1.00000
    144      -9.7707      1.00000
    145      -9.6521      1.00000
    146      -9.6295      1.00000
    147      -9.5533      1.00000
    148      -9.4434      1.00000
    149      -9.4143      1.00000
    150      -9.3578      1.00000
    151      -9.3093      1.00000
    152      -9.2699      1.00000
    153      -9.1748      1.00000
    154      -9.1219      1.00000
    155      -9.0237      1.00000
    156      -8.9752      1.00000
    157      -8.9252      1.00000
    158      -8.9201      1.00000
    159      -8.8764      1.00000
    160      -8.7855      1.00000
    161      -8.7693      1.00000
    162      -8.6714      1.00000
    163      -8.6431      1.00000
    164      -8.5591      1.00000
    165      -8.5070      1.00000
    166      -8.4420      1.00000
    167      -8.3521      1.00000
    168      -8.3418      1.00000
    169      -8.3167      1.00000
    170      -8.1879      1.00000
    171      -8.1423      1.00000
    172      -8.0666      1.00000
    173      -8.0105      1.00000
    174      -7.9093      1.00000
    175      -7.8284      1.00000
    176      -7.7136      1.00000
    177      -7.6635      1.00000
    178      -7.4790      1.00000
    179      -7.3446      1.00000
    180      -7.3253      1.00000
    181      -7.1510      1.00000
    182      -6.3811      1.00000
    183      -6.2421      1.00000
    184      -5.6718      1.00000
    185      -4.9630      1.00000
    186      -4.1785      1.00000
    187      -3.8367      1.00000
    188      -3.4342      1.00000
    189      -3.1966      1.00000
    190      -2.9645      1.00000
    191      -2.0071      1.00000
    192      -1.4876      1.00000
    193      -1.1599      1.00000
    194      -1.1204      1.00000
    195      -1.0124      1.00000
    196      -0.8245      1.00000
    197      -0.7896      1.00000
    198      -0.7447      1.00000
    199      -0.5940      1.00000
    200      -0.4217      1.00000
    201      -0.3279      1.00000
    202      -0.2729      1.00000
    203      -0.2069      1.00000
    204      -0.0381      1.00000
    205      -0.0073      1.00000
    206       0.0482      1.00000
    207       0.0982      1.00000
    208       0.1196      1.00000
    209       0.1898      1.00000
    210       0.2195      1.00000
    211       0.2599      1.00000
    212       0.3158      1.00000
    213       0.3401      1.00000
    214       0.3809      1.00000
    215       0.4221      1.00000
    216       0.4844      1.00000
    217       0.5023      1.00000
    218       0.5512      1.00000
    219       0.6112      1.00000
    220       0.6356      1.00000
    221       0.6942      1.00000
    222       0.7141      1.00000
    223       0.7477      1.00000
    224       0.7640      1.00000
    225       0.7996      1.00000
    226       0.8055      1.00000
    227       0.8403      1.00000
    228       0.8838      1.00000
    229       0.8970      1.00000
    230       0.9163      1.00000
    231       0.9771      1.00000
    232       1.0391      1.00000
    233       1.0527      1.00000
    234       1.0608      1.00000
    235       1.1198      1.00000
    236       1.1266      1.00000
    237       1.1356      1.00000
    238       1.1955      1.00000
    239       1.2108      1.00000
    240       1.2472      1.00000
    241       1.2600      1.00000
    242       1.2957      1.00000
    243       1.3326      1.00000
    244       1.3751      1.00000
    245       1.3887      1.00000
    246       1.4115      1.00000
    247       1.4437      1.00000
    248       1.4801      1.00000
    249       1.5243      1.00000
    250       1.5401      1.00000
    251       1.5587      1.00000
    252       1.5957      1.00000
    253       1.6166      1.00000
    254       1.6209      1.00000
    255       1.6445      1.00000
    256       1.6943      1.00000
    257       1.7298      1.00000
    258       1.7578      1.00000
    259       1.7775      1.00000
    260       1.7984      1.00000
    261       1.8243      1.00000
    262       1.8527      1.00000
    263       1.8778      1.00000
    264       1.9203      1.00000
    265       1.9464      1.00000
    266       1.9876      1.00000
    267       2.0070      1.00000
    268       2.0417      1.00000
    269       2.0808      1.00000
    270       2.1253      1.00000
    271       2.1391      1.00000
    272       2.1462      1.00000
    273       2.1641      1.00000
    274       2.2252      1.00000
    275       2.2492      1.00000
    276       2.2645      1.00000
    277       2.2721      1.00000
    278       2.3141      1.00000
    279       2.3421      1.00000
    280       2.4111      1.00000
    281       2.4460      1.00000
    282       2.4597      1.00000
    283       2.4675      1.00000
    284       2.5369      1.00000
    285       2.5657      1.00000
    286       2.5692      1.00000
    287       2.6047      1.00000
    288       2.6287      1.00000
    289       2.6816      1.00000
    290       2.6913      1.00000
    291       2.7356      1.00000
    292       2.7541      1.00000
    293       2.7680      1.00000
    294       2.7862      1.00000
    295       2.8205      1.00000
    296       2.8370      1.00000
    297       2.8671      1.00000
    298       2.8838      1.00000
    299       2.9203      1.00000
    300       2.9724      1.00000
    301       3.0011      1.00000
    302       3.0089      1.00000
    303       3.0669      1.00000
    304       3.0798      1.00000
    305       3.0975      1.00000
    306       3.1705      1.00000
    307       3.1827      1.00000
    308       3.1972      1.00000
    309       3.2062      1.00000
    310       3.2303      1.00000
    311       3.2667      1.00000
    312       3.2793      1.00000
    313       3.3089      1.00000
    314       3.3672      1.00000
    315       3.3763      1.00000
    316       3.3824      1.00000
    317       3.4250      1.00000
    318       3.4424      1.00000
    319       3.4853      1.00000
    320       3.5074      1.00000
    321       3.5377      1.00000
    322       3.5830      1.00000
    323       3.5975      1.00000
    324       3.6394      1.00000
    325       3.6862      1.00000
    326       3.7525      1.00000
    327       3.7730      1.00000
    328       3.7927      1.00000
    329       3.8172      1.00000
    330       3.8387      1.00000
    331       3.8518      1.00000
    332       3.8843      1.00000
    333       3.9075      1.00000
    334       3.9238      1.00000
    335       3.9693      1.00000
    336       4.0065      1.00000
    337       4.0396      1.00000
    338       4.0588      1.00000
    339       4.0765      1.00000
    340       4.1134      1.00000
    341       4.1415      1.00000
    342       4.1694      1.00000
    343       4.1788      1.00000
    344       4.2340      1.00000
    345       4.2455      1.00000
    346       4.3122      1.00000
    347       4.3345      1.00000
    348       4.3440      1.00000
    349       4.3880      1.00000
    350       4.4566      1.00000
    351       4.4872      1.00000
    352       4.5066      1.00000
    353       4.5175      1.00000
    354       4.5771      1.00000
    355       4.6210      1.00000
    356       4.6579      1.00000
    357       4.6916      1.00000
    358       4.7192      1.00000
    359       4.7866      1.00000
    360       4.8324      1.00000
    361       4.8796      1.00000
    362       4.9128      1.00000
    363       4.9906      1.00000
    364       5.0028      1.00000
    365       5.0505      1.00000
    366       5.1476      1.00000
    367       5.2029      1.00000
    368       5.3435      1.00000
    369       5.3699      1.00000
    370       5.5186      1.00000
    371       5.7117      1.00000
    372       6.2538      1.00000
    373       6.2687      1.00000
    374       6.5210      1.00000
    375       6.8832      1.00000
    376       7.6016      1.00000
    377       8.0437      1.00000
    378       8.3046      1.00000
    379       8.3687      0.99992
    380       8.4527      0.91830
    381       8.4778      0.75242
    382       8.5176      0.32936
    383       8.6988      0.00000
    384       8.7597      0.00000
    385       8.9948      0.00000
    386       9.1840      0.00000
    387       9.2804      0.00000
    388       9.4341      0.00000
    389       9.4520      0.00000
    390       9.5218      0.00000
    391       9.5678      0.00000
    392       9.6088      0.00000
    393       9.6411      0.00000
    394       9.6647      0.00000
    395       9.7063      0.00000
    396       9.7178      0.00000
    397       9.7281      0.00000
    398       9.7483      0.00000
    399       9.7841      0.00000
    400       9.8302      0.00000
    401       9.8303      0.00000
    402       9.8413      0.00000
    403       9.8758      0.00000
    404       9.9061      0.00000
    405       9.9400      0.00000
    406       9.9531      0.00000
    407       9.9765      0.00000
    408      10.0065      0.00000
    409      10.0183      0.00000
    410      10.0284      0.00000
    411      10.0820      0.00000
    412      10.0892      0.00000
    413      10.1102      0.00000
    414      10.1578      0.00000
    415      10.1826      0.00000
    416      10.2057      0.00000
    417      10.2168      0.00000
    418      10.2409      0.00000
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    420      10.3046      0.00000
    421      10.3551      0.00000
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    425      10.4919      0.00000
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    430      10.6649      0.00000
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    432      10.8692      0.00000
    433      10.9332      0.00000
    434      11.0400      0.00000
    435      11.1618      0.00000
    436      11.2805      0.00000
    437      11.3100      0.00000
    438      11.3680      0.00000
    439      11.5040      0.00000
    440      11.6464      0.00000
    441      11.8444      0.00000
    442      12.0391      0.00000
    443      12.2384      0.00000
    444      12.3022      0.00000
    445      12.3462      0.00000
    446      12.5798      0.00000
    447      12.7451      0.00000
    448      12.7818      0.00000
    449      12.9522      0.00000
    450      13.0377      0.00000
    451      13.2249      0.00000
    452      13.6436      0.00000
    453      13.8963      0.00000
    454      14.1274      0.00000
    455      14.2983      0.00000
    456      14.4909      0.00000
    457      14.6119      0.00000
    458      15.2744      0.00000
    459      15.5362      0.00000
    460      15.7397      0.00000
    461      15.9520      0.00000
    462      16.3866      0.00000
    463      17.1556      0.00000
    464      17.6854      0.00000
 Fermi energy:         8.4930237534

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.7245      1.00000
      2     -31.3951      1.00000
      3     -30.7253      1.00000
      4     -30.6074      1.00000
      5     -30.4821      1.00000
      6     -30.4036      1.00000
      7     -30.2176      1.00000
      8     -30.1264      1.00000
      9     -29.9410      1.00000
     10     -29.8625      1.00000
     11     -29.8493      1.00000
     12     -29.6602      1.00000
     13     -29.4696      1.00000
     14     -29.4641      1.00000
     15     -29.3569      1.00000
     16     -29.3007      1.00000
     17     -29.2286      1.00000
     18     -29.2132      1.00000
     19     -29.1664      1.00000
     20     -29.1400      1.00000
     21     -29.0640      1.00000
     22     -28.9603      1.00000
     23     -28.8048      1.00000
     24     -28.6970      1.00000
     25     -28.5643      1.00000
     26     -28.5261      1.00000
     27     -28.0742      1.00000
     28     -27.6565      1.00000
     29     -26.6151      1.00000
     30     -24.1524      1.00000
     31     -22.7434      1.00000
     32     -20.6674      1.00000
     33     -19.5604      1.00000
     34     -17.5689      1.00000
     35     -17.4527      1.00000
     36     -17.3561      1.00000
     37     -17.2429      1.00000
     38     -17.1260      1.00000
     39     -16.9412      1.00000
     40     -16.8148      1.00000
     41     -16.7026      1.00000
     42     -16.6965      1.00000
     43     -16.6620      1.00000
     44     -16.5812      1.00000
     45     -16.4211      1.00000
     46     -16.4082      1.00000
     47     -16.3180      1.00000
     48     -16.2283      1.00000
     49     -16.2153      1.00000
     50     -16.1120      1.00000
     51     -16.0434      1.00000
     52     -16.0295      1.00000
     53     -15.9881      1.00000
     54     -15.9055      1.00000
     55     -15.8480      1.00000
     56     -15.8330      1.00000
     57     -15.7095      1.00000
     58     -15.6498      1.00000
     59     -15.6107      1.00000
     60     -15.5549      1.00000
     61     -15.4749      1.00000
     62     -15.4552      1.00000
     63     -15.3976      1.00000
     64     -15.2854      1.00000
     65     -15.2140      1.00000
     66     -15.1998      1.00000
     67     -15.1351      1.00000
     68     -15.0721      1.00000
     69     -15.0234      1.00000
     70     -14.9431      1.00000
     71     -14.8489      1.00000
     72     -14.7848      1.00000
     73     -14.6615      1.00000
     74     -14.6561      1.00000
     75     -14.5195      1.00000
     76     -14.4473      1.00000
     77     -14.3878      1.00000
     78     -14.3629      1.00000
     79     -14.2508      1.00000
     80     -14.1384      1.00000
     81     -14.0626      1.00000
     82     -14.0332      1.00000
     83     -13.9561      1.00000
     84     -13.7690      1.00000
     85     -13.7269      1.00000
     86     -13.6614      1.00000
     87     -13.5413      1.00000
     88     -13.4724      1.00000
     89     -13.1586      1.00000
     90     -13.0886      1.00000
     91     -13.0016      1.00000
     92     -12.8816      1.00000
     93     -12.7262      1.00000
     94     -12.4773      1.00000
     95     -12.3782      1.00000
     96     -12.3369      1.00000
     97     -12.3104      1.00000
     98     -12.1677      1.00000
     99     -12.1360      1.00000
    100     -12.0375      1.00000
    101     -11.9683      1.00000
    102     -11.9251      1.00000
    103     -11.8371      1.00000
    104     -11.7842      1.00000
    105     -11.7056      1.00000
    106     -11.6776      1.00000
    107     -11.6644      1.00000
    108     -11.5749      1.00000
    109     -11.5617      1.00000
    110     -11.5346      1.00000
    111     -11.4921      1.00000
    112     -11.4475      1.00000
    113     -11.3878      1.00000
    114     -11.3566      1.00000
    115     -11.2927      1.00000
    116     -11.2190      1.00000
    117     -11.1924      1.00000
    118     -11.1697      1.00000
    119     -11.1355      1.00000
    120     -11.0806      1.00000
    121     -11.0336      1.00000
    122     -11.0038      1.00000
    123     -10.9731      1.00000
    124     -10.9330      1.00000
    125     -10.8676      1.00000
    126     -10.8191      1.00000
    127     -10.7738      1.00000
    128     -10.7352      1.00000
    129     -10.6989      1.00000
    130     -10.6396      1.00000
    131     -10.5812      1.00000
    132     -10.5361      1.00000
    133     -10.4507      1.00000
    134     -10.4318      1.00000
    135     -10.3415      1.00000
    136     -10.2895      1.00000
    137     -10.2298      1.00000
    138     -10.1463      1.00000
    139     -10.1017      1.00000
    140     -10.0401      1.00000
    141      -9.9433      1.00000
    142      -9.8969      1.00000
    143      -9.8417      1.00000
    144      -9.7756      1.00000
    145      -9.6639      1.00000
    146      -9.6249      1.00000
    147      -9.5497      1.00000
    148      -9.4432      1.00000
    149      -9.4132      1.00000
    150      -9.3505      1.00000
    151      -9.3136      1.00000
    152      -9.2710      1.00000
    153      -9.1854      1.00000
    154      -9.1218      1.00000
    155      -9.0262      1.00000
    156      -8.9748      1.00000
    157      -8.9336      1.00000
    158      -8.9156      1.00000
    159      -8.8791      1.00000
    160      -8.7843      1.00000
    161      -8.7606      1.00000
    162      -8.6754      1.00000
    163      -8.6463      1.00000
    164      -8.5576      1.00000
    165      -8.5068      1.00000
    166      -8.4478      1.00000
    167      -8.3710      1.00000
    168      -8.3465      1.00000
    169      -8.3187      1.00000
    170      -8.1949      1.00000
    171      -8.1458      1.00000
    172      -8.0642      1.00000
    173      -8.0178      1.00000
    174      -7.9134      1.00000
    175      -7.8342      1.00000
    176      -7.7567      1.00000
    177      -7.6699      1.00000
    178      -7.5190      1.00000
    179      -7.3507      1.00000
    180      -7.3248      1.00000
    181      -7.1699      1.00000
    182      -6.3758      1.00000
    183      -6.2444      1.00000
    184      -5.6332      1.00000
    185      -5.2161      1.00000
    186      -4.5112      1.00000
    187      -3.8395      1.00000
    188      -3.6597      1.00000
    189      -3.5988      1.00000
    190      -2.9373      1.00000
    191      -2.2656      1.00000
    192      -1.2412      1.00000
    193      -1.1261      1.00000
    194      -0.9192      1.00000
    195      -0.7220      1.00000
    196      -0.6724      1.00000
    197      -0.6416      1.00000
    198      -0.5127      1.00000
    199      -0.4037      1.00000
    200      -0.3130      1.00000
    201      -0.3005      1.00000
    202      -0.2167      1.00000
    203      -0.1245      1.00000
    204      -0.0343      1.00000
    205       0.0323      1.00000
    206       0.0866      1.00000
    207       0.0952      1.00000
    208       0.1210      1.00000
    209       0.1903      1.00000
    210       0.2189      1.00000
    211       0.2559      1.00000
    212       0.3350      1.00000
    213       0.3477      1.00000
    214       0.3791      1.00000
    215       0.4067      1.00000
    216       0.4909      1.00000
    217       0.5249      1.00000
    218       0.5526      1.00000
    219       0.6282      1.00000
    220       0.6311      1.00000
    221       0.6983      1.00000
    222       0.7180      1.00000
    223       0.7518      1.00000
    224       0.7852      1.00000
    225       0.8140      1.00000
    226       0.8274      1.00000
    227       0.8469      1.00000
    228       0.8759      1.00000
    229       0.9052      1.00000
    230       0.9490      1.00000
    231       0.9762      1.00000
    232       1.0460      1.00000
    233       1.0660      1.00000
    234       1.0803      1.00000
    235       1.1369      1.00000
    236       1.1545      1.00000
    237       1.1621      1.00000
    238       1.2009      1.00000
    239       1.2336      1.00000
    240       1.2743      1.00000
    241       1.2918      1.00000
    242       1.3188      1.00000
    243       1.3364      1.00000
    244       1.3699      1.00000
    245       1.4056      1.00000
    246       1.4246      1.00000
    247       1.4441      1.00000
    248       1.4877      1.00000
    249       1.5235      1.00000
    250       1.5503      1.00000
    251       1.5796      1.00000
    252       1.5936      1.00000
    253       1.6071      1.00000
    254       1.6433      1.00000
    255       1.6565      1.00000
    256       1.7061      1.00000
    257       1.7395      1.00000
    258       1.7683      1.00000
    259       1.7898      1.00000
    260       1.8234      1.00000
    261       1.8630      1.00000
    262       1.8791      1.00000
    263       1.9010      1.00000
    264       1.9367      1.00000
    265       1.9582      1.00000
    266       2.0278      1.00000
    267       2.0439      1.00000
    268       2.0453      1.00000
    269       2.1079      1.00000
    270       2.1290      1.00000
    271       2.1744      1.00000
    272       2.1873      1.00000
    273       2.2201      1.00000
    274       2.2322      1.00000
    275       2.2749      1.00000
    276       2.2813      1.00000
    277       2.3217      1.00000
    278       2.3318      1.00000
    279       2.3758      1.00000
    280       2.4006      1.00000
    281       2.4743      1.00000
    282       2.4862      1.00000
    283       2.5106      1.00000
    284       2.5651      1.00000
    285       2.6107      1.00000
    286       2.6137      1.00000
    287       2.6302      1.00000
    288       2.6468      1.00000
    289       2.6719      1.00000
    290       2.6904      1.00000
    291       2.7519      1.00000
    292       2.7724      1.00000
    293       2.8316      1.00000
    294       2.8393      1.00000
    295       2.8556      1.00000
    296       2.8703      1.00000
    297       2.8883      1.00000
    298       2.9104      1.00000
    299       2.9532      1.00000
    300       2.9897      1.00000
    301       3.0171      1.00000
    302       3.0413      1.00000
    303       3.0872      1.00000
    304       3.1028      1.00000
    305       3.1427      1.00000
    306       3.1664      1.00000
    307       3.1963      1.00000
    308       3.2153      1.00000
    309       3.2375      1.00000
    310       3.2733      1.00000
    311       3.2967      1.00000
    312       3.3133      1.00000
    313       3.3788      1.00000
    314       3.3817      1.00000
    315       3.3948      1.00000
    316       3.4253      1.00000
    317       3.4486      1.00000
    318       3.4780      1.00000
    319       3.4992      1.00000
    320       3.5276      1.00000
    321       3.5669      1.00000
    322       3.5929      1.00000
    323       3.6488      1.00000
    324       3.6668      1.00000
    325       3.7017      1.00000
    326       3.7167      1.00000
    327       3.7393      1.00000
    328       3.8148      1.00000
    329       3.8194      1.00000
    330       3.8550      1.00000
    331       3.8824      1.00000
    332       3.8941      1.00000
    333       3.9459      1.00000
    334       3.9967      1.00000
    335       4.0275      1.00000
    336       4.0352      1.00000
    337       4.0584      1.00000
    338       4.0784      1.00000
    339       4.0957      1.00000
    340       4.1117      1.00000
    341       4.1399      1.00000
    342       4.1839      1.00000
    343       4.2087      1.00000
    344       4.2485      1.00000
    345       4.2969      1.00000
    346       4.3041      1.00000
    347       4.3417      1.00000
    348       4.3989      1.00000
    349       4.4115      1.00000
    350       4.4534      1.00000
    351       4.4708      1.00000
    352       4.5312      1.00000
    353       4.5609      1.00000
    354       4.6091      1.00000
    355       4.6619      1.00000
    356       4.6990      1.00000
    357       4.7589      1.00000
    358       4.7607      1.00000
    359       4.8323      1.00000
    360       4.8802      1.00000
    361       4.9787      1.00000
    362       5.0273      1.00000
    363       5.0421      1.00000
    364       5.1213      1.00000
    365       5.1822      1.00000
    366       5.2867      1.00000
    367       5.3450      1.00000
    368       5.4760      1.00000
    369       5.7700      1.00000
    370       5.7991      1.00000
    371       6.0418      1.00000
    372       6.3597      1.00000
    373       6.7456      1.00000
    374       7.0665      1.00000
    375       7.4815      1.00000
    376       7.5784      1.00000
    377       7.9143      1.00000
    378       8.2501      1.00000
    379       8.3587      0.99993
    380       8.3994      0.99595
    381       8.4415      0.92761
    382       8.5435      0.07651
    383       8.6820      0.00000
    384       8.7322      0.00000
    385       8.8157      0.00000
    386       8.8446      0.00000
    387       9.2491      0.00000
    388       9.4176      0.00000
    389       9.4741      0.00000
    390       9.5905      0.00000
    391       9.6186      0.00000
    392       9.6281      0.00000
    393       9.6642      0.00000
    394       9.6868      0.00000
    395       9.7378      0.00000
    396       9.7471      0.00000
    397       9.7782      0.00000
    398       9.8021      0.00000
    399       9.8318      0.00000
    400       9.8417      0.00000
    401       9.8596      0.00000
    402       9.9003      0.00000
    403       9.9117      0.00000
    404       9.9424      0.00000
    405       9.9931      0.00000
    406      10.0097      0.00000
    407      10.0239      0.00000
    408      10.0494      0.00000
    409      10.0808      0.00000
    410      10.0872      0.00000
    411      10.1112      0.00000
    412      10.1390      0.00000
    413      10.1675      0.00000
    414      10.1721      0.00000
    415      10.1760      0.00000
    416      10.2273      0.00000
    417      10.2671      0.00000
    418      10.2838      0.00000
    419      10.3199      0.00000
    420      10.3334      0.00000
    421      10.3546      0.00000
    422      10.3745      0.00000
    423      10.4254      0.00000
    424      10.4770      0.00000
    425      10.5556      0.00000
    426      10.5836      0.00000
    427      10.6585      0.00000
    428      10.6828      0.00000
    429      10.7009      0.00000
    430      10.7626      0.00000
    431      10.7675      0.00000
    432      10.8203      0.00000
    433      10.8764      0.00000
    434      10.9957      0.00000
    435      11.0068      0.00000
    436      11.0215      0.00000
    437      11.1399      0.00000
    438      11.1810      0.00000
    439      11.1909      0.00000
    440      11.3053      0.00000
    441      11.4191      0.00000
    442      11.5164      0.00000
    443      11.5876      0.00000
    444      11.8676      0.00000
    445      11.8998      0.00000
    446      11.9779      0.00000
    447      12.0477      0.00000
    448      12.2494      0.00000
    449      12.3308      0.00000
    450      12.5972      0.00000
    451      12.7751      0.00000
    452      12.8109      0.00000
    453      12.8479      0.00000
    454      12.9126      0.00000
    455      13.1820      0.00000
    456      13.4948      0.00000
    457      13.7253      0.00000
    458      14.2019      0.00000
    459      14.3046      0.00000
    460      14.5593      0.00000
    461      15.0243      0.00000
    462      15.5796      0.00000
    463      15.6979      0.00000
    464      16.2611      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
 21.421 -15.917  -0.003  -0.064  -0.088   0.009   0.041   0.062
-15.917   7.743  -0.002   0.031   0.041  -0.000  -0.024  -0.033
 -0.003  -0.002  10.175   0.038   0.010  -5.214  -0.035  -0.009
 -0.064   0.031   0.038  10.194  -0.009  -0.035  -5.228   0.008
 -0.088   0.041   0.010  -0.009  10.188  -0.009   0.008  -5.222
  0.009  -0.000  -5.214  -0.035  -0.009  14.124   0.030   0.007
  0.041  -0.024  -0.035  -5.228   0.008   0.030  14.134  -0.007
  0.062  -0.033  -0.009   0.008  -5.222   0.007  -0.007  14.128
  0.005  -0.002  -0.026  -0.001   0.001   0.014   0.000   0.003
  0.022  -0.008  -0.020  -0.000  -0.001   0.009   0.003   0.000
  0.004  -0.002   0.000  -0.020   0.014  -0.002   0.010  -0.008
 -0.005   0.002  -0.001  -0.027  -0.020   0.000   0.014   0.009
  0.003  -0.002   0.001  -0.000  -0.025  -0.004   0.000   0.014
 -0.012   0.005   0.051   0.001  -0.000  -0.030  -0.001  -0.005
 -0.047   0.017   0.038   0.001   0.001  -0.019  -0.007  -0.001
 -0.009   0.004  -0.001   0.039  -0.027   0.003  -0.022   0.016
  0.010  -0.004   0.001   0.053   0.038  -0.001  -0.031  -0.020
 -0.006   0.003  -0.003   0.000   0.049   0.007  -0.000  -0.029
 -0.002   0.001   0.007   0.002  -0.003   0.003  -0.002   0.004
 -0.024   0.010   0.001   0.001  -0.002  -0.004   0.001   0.007
 -0.005   0.002   0.005  -0.005   0.001   0.002   0.013  -0.002
  0.001  -0.002   0.003  -0.015   0.000  -0.006   0.007   0.003
 -0.009   0.004   0.001   0.000   0.006  -0.002  -0.004  -0.000
  0.002  -0.001   0.006  -0.001  -0.001  -0.011   0.003  -0.002
  0.005  -0.003  -0.003  -0.001  -0.010  -0.002   0.001   0.005
 -0.002   0.001   0.007   0.002  -0.003   0.003  -0.002   0.004
 -0.024   0.010   0.001   0.001  -0.001  -0.004   0.001   0.006
 -0.005   0.002   0.005  -0.004   0.001   0.002   0.013  -0.002
  0.001  -0.002   0.003  -0.015   0.000  -0.006   0.006   0.003
 -0.009   0.004   0.001   0.000   0.006  -0.002  -0.004  -0.000
  0.002  -0.001   0.006  -0.001  -0.001  -0.011   0.003  -0.002
  0.005  -0.003  -0.003  -0.001  -0.009  -0.002   0.001   0.005
 pseudopotential strength for first ion, spin component:           2
 21.409 -15.907  -0.003  -0.063  -0.089   0.009   0.041   0.062
-15.907   7.735  -0.002   0.031   0.042  -0.001  -0.024  -0.034
 -0.003  -0.002  10.170   0.039   0.010  -5.209  -0.036  -0.009
 -0.063   0.031   0.039  10.184  -0.004  -0.036  -5.220   0.006
 -0.089   0.042   0.010  -0.004  10.179  -0.009   0.006  -5.215
  0.009  -0.001  -5.209  -0.036  -0.009  14.119   0.031   0.008
  0.041  -0.024  -0.036  -5.220   0.006   0.031  14.128  -0.006
  0.062  -0.034  -0.009   0.006  -5.215   0.008  -0.006  14.123
  0.005  -0.002  -0.027  -0.001   0.001   0.014   0.000   0.003
  0.023  -0.009  -0.020  -0.001  -0.001   0.009   0.004   0.000
  0.003  -0.001  -0.000  -0.019   0.014  -0.002   0.010  -0.008
 -0.002   0.001  -0.001  -0.027  -0.020   0.000   0.014   0.009
  0.002  -0.001   0.001  -0.000  -0.025  -0.004   0.000   0.014
 -0.012   0.005   0.052   0.002  -0.000  -0.030  -0.002  -0.005
 -0.048   0.018   0.038   0.003   0.002  -0.020  -0.007  -0.002
 -0.007   0.002  -0.000   0.038  -0.027   0.003  -0.021   0.016
  0.006  -0.002   0.002   0.053   0.038  -0.002  -0.031  -0.020
 -0.004   0.003  -0.003   0.000   0.049   0.007  -0.000  -0.029
 -0.002   0.001   0.010   0.001  -0.001  -0.001  -0.001   0.002
 -0.023   0.010  -0.005   0.002  -0.004   0.001   0.001   0.009
 -0.003   0.002   0.005  -0.004   0.001   0.001   0.012  -0.002
 -0.000  -0.001   0.006  -0.012   0.004  -0.009   0.004  -0.000
 -0.009   0.004   0.001  -0.002   0.006  -0.002  -0.001  -0.001
  0.002  -0.001   0.007  -0.000  -0.002  -0.012   0.002  -0.001
  0.005  -0.003  -0.001   0.001  -0.012  -0.003  -0.001   0.007
 -0.002   0.001   0.010   0.001  -0.001  -0.001  -0.001   0.002
 -0.023   0.010  -0.005   0.002  -0.004   0.001   0.001   0.009
 -0.003   0.002   0.005  -0.003   0.001   0.001   0.011  -0.002
  0.000  -0.001   0.005  -0.012   0.004  -0.008   0.004  -0.000
 -0.009   0.004   0.001  -0.002   0.006  -0.002  -0.001  -0.001
  0.002  -0.001   0.007  -0.000  -0.002  -0.011   0.002  -0.001
  0.005  -0.003  -0.001   0.001  -0.011  -0.003  -0.001   0.007
 total augmentation occupancy for first ion, spin component:           1
  1.923  -0.276  -0.002  -0.011  -0.013   0.002  -0.002  -0.002  -0.003  -0.010  -0.000   0.008  -0.004   0.001   0.004   0.001
 -0.276   0.767   0.008  -0.071  -0.082   0.003   0.012   0.023   0.041   0.217   0.048  -0.025   0.044   0.007   0.044   0.011
 -0.002   0.008   2.047   0.001  -0.001  -0.075  -0.006  -0.000  -0.037  -0.038  -0.010  -0.050  -0.028   0.003   0.001  -0.000
 -0.011  -0.071   0.001   2.050  -0.001  -0.006  -0.078   0.003  -0.053   0.004  -0.023  -0.055   0.002   0.000   0.002   0.001
 -0.013  -0.082  -0.001  -0.001   2.051  -0.000   0.003  -0.078  -0.000  -0.049  -0.001  -0.022  -0.015   0.000   0.000  -0.000
  0.002   0.003  -0.075  -0.006  -0.000   0.018   0.005   0.001   0.024   0.015   0.003   0.038   0.006   0.004   0.002   0.000
 -0.002   0.012  -0.006  -0.078   0.003   0.005   0.021  -0.001   0.039   0.005   0.003   0.037  -0.001   0.008   0.001  -0.000
 -0.002   0.023  -0.000   0.003  -0.078   0.001  -0.001   0.020   0.003   0.037   0.005   0.008   0.003   0.001   0.008   0.001
 -0.003   0.041  -0.037  -0.053  -0.000   0.024   0.039   0.003   0.889  -0.013  -0.001   0.217  -0.058   0.186  -0.004  -0.001
 -0.010   0.217  -0.038   0.004  -0.049   0.015   0.005   0.037  -0.013   0.945   0.090   0.051  -0.023  -0.003   0.198   0.021
 -0.000   0.048  -0.010  -0.023  -0.001   0.003   0.003   0.005  -0.001   0.090   0.374   0.020   0.000   0.000   0.021   0.073
  0.008  -0.025  -0.050  -0.055  -0.022   0.038   0.037   0.008   0.217   0.051   0.020   0.984  -0.015   0.044   0.009   0.003
 -0.004   0.044  -0.028   0.002  -0.015   0.006  -0.001   0.003  -0.058  -0.023   0.000  -0.015   0.346  -0.013  -0.007  -0.000
  0.001   0.007   0.003   0.000   0.000   0.004   0.008   0.001   0.186  -0.003   0.000   0.044  -0.013   0.041  -0.001  -0.000
  0.004   0.044   0.001   0.002   0.000   0.002   0.001   0.008  -0.004   0.198   0.021   0.009  -0.007  -0.001   0.044   0.005
  0.001   0.011  -0.000   0.001  -0.000   0.000  -0.000   0.001  -0.001   0.021   0.073   0.003  -0.000  -0.000   0.005   0.014
  0.000  -0.006   0.001   0.002   0.003   0.008   0.007   0.001   0.044   0.008   0.004   0.210  -0.005   0.010   0.002   0.001
 -0.001   0.009  -0.003   0.000   0.000   0.001  -0.000   0.000  -0.014  -0.008  -0.000  -0.006   0.067  -0.003  -0.002  -0.000
  0.017  -0.199   0.235  -0.022   0.014  -0.181  -0.051   0.003  -0.256  -0.107   0.028  -0.688  -0.159  -0.046  -0.011   0.008
 -0.003  -1.269  -0.021  -0.022  -0.119  -0.004  -0.020  -0.092  -0.336  -1.038  -0.278  -0.129  -0.025  -0.065  -0.232  -0.069
 -0.007  -0.077   0.147   0.116  -0.005  -0.162  -0.129  -0.008  -0.399  -0.156  -0.059  -0.865  -0.027  -0.079  -0.028  -0.007
 -0.006   0.280  -0.075  -0.301   0.013   0.076   0.226  -0.008   0.744   0.061  -0.037   0.404  -0.028   0.154   0.006  -0.008
 -0.007  -0.455  -0.031  -0.085   0.094  -0.001   0.010  -0.152  -0.023  -0.793  -0.442  -0.012  -0.103  -0.008  -0.180  -0.088
 -0.008   0.108  -0.091   0.026  -0.046   0.027  -0.025   0.017   0.081  -0.151   0.042  -0.081  -0.155   0.014  -0.034   0.009
  0.011   0.324  -0.080  -0.046  -0.129   0.058   0.019   0.133  -0.165   0.691  -0.025   0.139  -0.174  -0.037   0.150  -0.001
 -0.016   0.210  -0.309   0.007  -0.010   0.207   0.058  -0.004   0.297   0.135  -0.026   0.757   0.178   0.052   0.014  -0.008
 -0.009   1.405   0.034   0.007   0.066   0.001   0.026   0.113   0.393   1.159   0.311   0.148   0.024   0.075   0.254   0.076
  0.006   0.099  -0.210  -0.176   0.006   0.186   0.151   0.008   0.463   0.184   0.085   0.959   0.028   0.089   0.032   0.010
  0.007  -0.319   0.097   0.385  -0.027  -0.085  -0.255   0.013  -0.822  -0.058   0.052  -0.457   0.035  -0.168  -0.005   0.011
  0.002   0.519   0.031   0.093  -0.158   0.001  -0.011   0.175   0.024   0.877   0.506   0.022   0.115   0.008   0.196   0.100
  0.009  -0.119   0.108  -0.034   0.059  -0.032   0.027  -0.021  -0.081   0.142  -0.037   0.083   0.186  -0.014   0.032  -0.008
 -0.008  -0.369   0.108   0.047   0.189  -0.067  -0.020  -0.153   0.173  -0.773   0.031  -0.162   0.195   0.039  -0.165   0.002
 total augmentation occupancy for first ion, spin component:           2
 -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   0.000   0.000
 -0.001   0.017   0.003   0.000  -0.004  -0.001  -0.000   0.001   0.001   0.006   0.002   0.002  -0.000   0.000   0.000   0.000
  0.001   0.003  -0.002  -0.002   0.001   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  -0.002  -0.002   0.001   0.001   0.000  -0.000   0.001   0.001  -0.000   0.001   0.000   0.000   0.000   0.000
 -0.000  -0.004   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.002   0.001  -0.000  -0.001  -0.000  -0.000  -0.000
 -0.000  -0.001   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
 -0.000  -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   0.001  -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   0.001  -0.001  -0.001  -0.001   0.000  -0.001  -0.001   0.000   0.001  -0.001  -0.001  -0.000  -0.000
  0.001   0.006   0.001   0.001  -0.002  -0.000  -0.000   0.000  -0.001   0.003  -0.001   0.001   0.002  -0.000  -0.000  -0.000
  0.001   0.002   0.002  -0.000   0.001  -0.001   0.000  -0.000   0.000  -0.001   0.000  -0.002   0.002  -0.000  -0.000  -0.000
 -0.000   0.002   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.001  -0.002  -0.000   0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   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
  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   0.001  -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
  0.008   0.031   0.001  -0.022   0.020   0.000   0.007  -0.007  -0.023   0.020   0.018   0.012  -0.040  -0.005   0.005   0.004
  0.003  -0.089  -0.064   0.028  -0.015   0.020  -0.006   0.005   0.074   0.016   0.014   0.091  -0.028   0.010   0.006   0.005
  0.001  -0.003  -0.022  -0.005   0.006   0.006   0.001  -0.002  -0.035  -0.033   0.013  -0.000  -0.018  -0.007  -0.004   0.004
 -0.004  -0.000   0.021   0.027   0.018  -0.006  -0.009  -0.006   0.021   0.014  -0.047  -0.041  -0.015   0.005   0.002  -0.009
 -0.005   0.005  -0.012   0.001  -0.010   0.002  -0.002   0.003  -0.009  -0.012   0.014  -0.034  -0.026  -0.001  -0.002   0.004
  0.005   0.018  -0.006  -0.008  -0.017   0.002   0.003   0.005  -0.040   0.034  -0.032   0.002  -0.019  -0.008   0.006  -0.006
 -0.002   0.008   0.027  -0.006   0.003  -0.007   0.002  -0.001  -0.001   0.008  -0.012   0.012   0.021   0.002  -0.000  -0.003
 -0.009  -0.032   0.002   0.023  -0.022  -0.001  -0.007   0.008   0.020  -0.020  -0.018  -0.011   0.036   0.004  -0.004  -0.004
 -0.001   0.090   0.060  -0.027   0.014  -0.018   0.006  -0.005  -0.071  -0.017  -0.015  -0.084   0.027  -0.010  -0.007  -0.005
 -0.001   0.001   0.021   0.007  -0.007  -0.006  -0.001   0.003   0.030   0.032  -0.012   0.002   0.020   0.006   0.004  -0.004
  0.004   0.001  -0.020  -0.026  -0.015   0.006   0.008   0.005  -0.020  -0.013   0.044   0.038   0.015  -0.005  -0.001   0.008
  0.006  -0.000   0.010  -0.002   0.011  -0.001   0.002  -0.004   0.007   0.013  -0.013   0.032   0.026   0.001   0.003  -0.004
 -0.005  -0.016   0.005   0.008   0.014  -0.001  -0.003  -0.005   0.037  -0.033   0.031  -0.002   0.016   0.008  -0.006   0.006
  0.002  -0.007  -0.024   0.008  -0.005   0.006  -0.002   0.001  -0.002  -0.006   0.010  -0.012  -0.022  -0.003   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     -35.24     20.21
 species Ce NT=   1 L=   0     0.989    -0.080
 species Ce NT=   1 L=   1     0.969     0.021
 species Ce NT=   1 L=   2     0.725    -0.771
 species Ce NT=   1 L=   3     0.956     0.963
 species O  NT=   2 L=   0     0.901    -0.968
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.025   5.838   1.138   0.943   9.943
    2        2.025   5.814   0.811   0.593   9.243
    3        2.025   5.840   1.013   0.872   9.750
    4        2.028   5.837   1.032   0.885   9.781
    5        2.048   5.852   1.046   0.963   9.910
    6        2.039   5.845   1.088   1.033  10.004
    7        2.019   5.824   0.895   0.745   9.482
    8        2.022   5.834   1.060   0.953   9.869
    9        2.216   5.684   1.918   2.430  12.249
   10        2.246   5.808   0.866   0.623   9.544
   11        2.038   5.844   1.037   0.806   9.725
   12        1.839   1.137   0.488   0.858   4.322
   13        2.037   5.825   1.100   0.975   9.937
   14        2.042   5.841   0.921   0.659   9.463
   15        2.027   5.850   1.011   0.853   9.742
   16        2.039   5.835   1.200   1.059  10.132
   17        1.977   4.890   0.463   0.356   7.685
   18        2.065   5.833   0.956   0.669   9.522
   19        2.029   5.837   0.987   0.832   9.685
   20        2.096   5.798   1.284   1.559  10.737
   21        2.172   5.819   1.064   6.637  15.693
   22        2.073   5.843   1.005   0.717   9.638
   23        2.046   5.854   1.295   1.039  10.233
   24        2.031   5.836   1.130   1.068  10.065
   25        2.049   5.840   1.092   0.916   9.897
   26        2.034   5.832   1.115   0.909   9.890
   27        2.050   5.841   0.926   0.728   9.545
   28        2.035   5.847   1.189   1.030  10.100
   29        2.032   5.829   0.899   0.683   9.443
   30        2.057   5.825   0.950   0.924   9.756
   31        2.023   5.844   1.058   0.901   9.825
   32        2.048   5.844   1.024   0.888   9.803
   33        1.667   4.118   0.000   0.000   5.785
   34        1.609   3.537   0.000   0.000   5.146
   35        1.598   3.477   0.000   0.000   5.075
   36        1.596   3.531   0.000   0.000   5.127
   37        1.579   3.457   0.000   0.000   5.037
   38        1.600   3.509   0.000   0.000   5.109
   39        1.591   3.500   0.000   0.000   5.092
   40        1.650   3.999   0.000   0.000   5.649
   41        1.593   3.507   0.000   0.000   5.100
   42        1.594   3.506   0.000   0.000   5.099
   43        1.595   3.579   0.000   0.000   5.173
   44        1.618   3.452   0.000   0.000   5.070
   45        1.598   3.525   0.000   0.000   5.123
   46        1.597   3.433   0.000   0.000   5.031
   47        1.593   3.522   0.000   0.000   5.114
   48        1.599   3.525   0.000   0.000   5.124
   49        1.571   3.238   0.000   0.000   4.809
   50        1.599   3.519   0.000   0.000   5.118
   51        1.598   3.534   0.000   0.000   5.132
   52        1.601   3.520   0.000   0.000   5.121
   53        1.599   3.537   0.000   0.000   5.136
   54        1.612   3.450   0.000   0.000   5.061
   55        1.593   3.530   0.000   0.000   5.123
   56        1.595   3.549   0.000   0.000   5.144
   57        1.598   3.499   0.000   0.000   5.097
   58        1.592   3.517   0.000   0.000   5.109
   59        1.596   3.491   0.000   0.000   5.087
   60        1.617   3.390   0.000   0.000   5.008
   61        1.591   3.472   0.000   0.000   5.063
   62        1.596   3.458   0.000   0.000   5.054
   63        1.604   3.428   0.000   0.000   5.032
   64        1.597   3.472   0.000   0.000   5.069
   65        1.593   3.502   0.000   0.000   5.095
   66        1.582   3.270   0.000   0.000   4.852
   67        1.599   3.530   0.000   0.000   5.128
   68        1.677   3.438   0.000   0.000   5.115
   69        1.598   3.501   0.000   0.000   5.099
   70        1.595   3.425   0.000   0.000   5.021
   71        1.606   3.524   0.000   0.000   5.130
   72        1.650   3.535   0.000   0.000   5.185
   73        1.597   3.644   0.000   0.000   5.241
   74        1.577   3.291   0.000   0.000   4.868
   75        1.624   3.424   0.000   0.000   5.047
   76        1.597   3.514   0.000   0.000   5.111
   77        1.599   3.485   0.000   0.000   5.084
   78        1.587   3.470   0.000   0.000   5.058
   79        1.621   3.480   0.000   0.000   5.100
   80        1.631   3.527   0.000   0.000   5.158
   81        1.604   3.612   0.000   0.000   5.216
   82        1.594   3.472   0.000   0.000   5.066
   83        1.596   3.485   0.000   0.000   5.081
   84        1.599   3.559   0.000   0.000   5.159
   85        1.610   3.559   0.000   0.000   5.169
   86        1.605   3.608   0.000   0.000   5.213
   87        1.601   3.539   0.000   0.000   5.140
   88        1.600   3.519   0.000   0.000   5.119
   89        1.597   3.503   0.000   0.000   5.100
   90        1.591   3.506   0.000   0.000   5.097
   91        1.593   3.542   0.000   0.000   5.135
   92        1.592   3.555   0.000   0.000   5.147
   93        1.589   3.481   0.000   0.000   5.070
   94        1.598   3.497   0.000   0.000   5.095
   95        1.589   3.513   0.000   0.000   5.102
--------------------------------------------------
tot        166.460 402.210  33.059  35.104 636.834



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.000  -0.007   0.001  -0.006  -0.011
    2       -0.001  -0.001   0.000   0.015   0.014
    3       -0.000   0.002  -0.001  -0.005  -0.005
    4        0.002  -0.003  -0.002  -0.013  -0.017
    5        0.000  -0.001  -0.001  -0.074  -0.075
    6        0.001  -0.001  -0.001  -0.026  -0.027
    7       -0.001   0.001  -0.001  -0.063  -0.065
    8        0.000  -0.003   0.002  -0.013  -0.014
    9       -0.002  -0.004  -0.069  -0.086  -0.161
   10       -0.022   0.003   0.003  -0.071  -0.087
   11        0.000  -0.000  -0.000  -0.020  -0.020
   12        0.005  -0.037   0.002  -0.068  -0.097
   13        0.000   0.001  -0.002   0.016   0.014
   14        0.003  -0.001  -0.002  -0.024  -0.025
   15        0.000  -0.000  -0.001  -0.028  -0.029
   16        0.002   0.002  -0.003  -0.028  -0.028
   17       -0.033  -0.134  -0.016   0.070  -0.112
   18        0.004  -0.000  -0.001  -0.007  -0.003
   19        0.002  -0.000  -0.005  -0.037  -0.040
   20       -0.007  -0.002  -0.009   0.026   0.007
   21       -0.002  -0.006  -0.024   0.822   0.790
   22       -0.003   0.000  -0.005  -0.035  -0.043
   23        0.001  -0.001  -0.001  -0.004  -0.005
   24        0.000  -0.001  -0.000  -0.027  -0.027
   25        0.003  -0.007  -0.007  -0.057  -0.068
   26       -0.001   0.001  -0.003  -0.027  -0.030
   27        0.009   0.003   0.002  -0.129  -0.115
   28        0.001  -0.000  -0.001  -0.012  -0.012
   29       -0.001  -0.002  -0.002   0.008   0.003
   30       -0.000   0.000  -0.000  -0.031  -0.031
   31       -0.000   0.000  -0.001   0.002   0.001
   32        0.003   0.000  -0.005  -0.015  -0.016
   33        0.002   0.008   0.000   0.000   0.009
   34        0.000   0.030   0.000   0.000   0.031
   35        0.000   0.010   0.000   0.000   0.011
   36       -0.000  -0.002   0.000   0.000  -0.002
   37        0.001   0.043   0.000   0.000   0.044
   38        0.001   0.016   0.000   0.000   0.017
   39       -0.001  -0.009   0.000   0.000  -0.010
   40        0.004   0.088   0.000   0.000   0.093
   41        0.000   0.004   0.000   0.000   0.005
   42        0.000   0.010   0.000   0.000   0.010
   43        0.000   0.002   0.000   0.000   0.002
   44        0.000  -0.018   0.000   0.000  -0.018
   45       -0.000  -0.001   0.000   0.000  -0.001
   46        0.000   0.023   0.000   0.000   0.024
   47        0.000   0.000   0.000   0.000   0.000
   48       -0.000  -0.002   0.000   0.000  -0.002
   49        0.001   0.028   0.000   0.000   0.029
   50        0.000   0.007   0.000   0.000   0.007
   51        0.000  -0.006   0.000   0.000  -0.005
   52        0.001   0.036   0.000   0.000   0.037
   53       -0.000  -0.016   0.000   0.000  -0.017
   54        0.001   0.019   0.000   0.000   0.020
   55        0.001   0.013   0.000   0.000   0.013
   56        0.000   0.004   0.000   0.000   0.004
   57       -0.000   0.002   0.000   0.000   0.002
   58       -0.000  -0.003   0.000   0.000  -0.004
   59        0.001   0.028   0.000   0.000   0.028
   60        0.001  -0.003   0.000   0.000  -0.002
   61       -0.000  -0.022   0.000   0.000  -0.023
   62       -0.000   0.004   0.000   0.000   0.004
   63        0.000  -0.046   0.000   0.000  -0.046
   64       -0.000  -0.007   0.000   0.000  -0.008
   65        0.000   0.001   0.000   0.000   0.001
   66        0.000   0.014   0.000   0.000   0.014
   67        0.000   0.004   0.000   0.000   0.004
   68        0.001  -0.036   0.000   0.000  -0.036
   69        0.000   0.002   0.000   0.000   0.002
   70        0.000   0.056   0.000   0.000   0.056
   71        0.000   0.001   0.000   0.000   0.001
   72        0.000   0.013   0.000   0.000   0.013
   73        0.003   0.071   0.000   0.000   0.074
   74        0.000   0.028   0.000   0.000   0.028
   75        0.001  -0.091   0.000   0.000  -0.090
   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  -0.018   0.000   0.000  -0.018
   79        0.003   0.045   0.000   0.000   0.048
   80        0.002  -0.012   0.000   0.000  -0.010
   81        0.000  -0.008   0.000   0.000  -0.008
   82       -0.000  -0.012   0.000   0.000  -0.012
   83        0.000   0.003   0.000   0.000   0.003
   84        0.000  -0.003   0.000   0.000  -0.003
   85        0.002   0.082   0.000   0.000   0.084
   86       -0.000  -0.002   0.000   0.000  -0.002
   87        0.000   0.011   0.000   0.000   0.012
   88        0.001   0.025   0.000   0.000   0.025
   89       -0.000  -0.001   0.000   0.000  -0.001
   90        0.000   0.006   0.000   0.000   0.006
   91        0.000   0.001   0.000   0.000   0.001
   92        0.000   0.005   0.000   0.000   0.005
   93        0.000   0.006   0.000   0.000   0.006
   94       -0.001  -0.010   0.000   0.000  -0.011
   95        0.000   0.005   0.000   0.000   0.005
--------------------------------------------------
tot         -0.005   0.227  -0.153   0.053   0.121

    CHARGE:  cpu time      0.0933: real time      0.0933
    FORLOC:  cpu time      0.0172: real time      0.0172
    FORHF :  cpu time     54.9773: real time     55.0100
    FORNL :  cpu time      0.6668: real time      0.6677
    STRESS:  cpu time      2.0383: real time      2.0403
    FORCOR:  cpu time      0.2814: real time      0.2819
    FORHAR:  cpu time      0.0276: real time      0.0279
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0022: real time      0.0023

  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  -17969.59489-18131.52409-18439.76035   859.36064   636.93031   -11.08920
  Hartree  3811.61967  4104.10285  3911.78673   401.05171   215.09544   -62.52617
  E(xc)   -2779.60959 -2779.95600 -2781.34816     1.30684     1.13765     0.12317
  Local   -1869.83887 -2047.98319 -1507.76044 -1232.13150  -840.31437    70.88527
  n-local   820.72289   849.52198   910.78717    -2.50292    23.49318     1.62158
  augment  -350.51338  -351.72373  -337.22497     0.65500     6.81454    -1.86838
  Kinetic 15279.53418 15296.07327 15268.15297    30.39050    38.79323     4.63387
  Fock    -1019.59923 -1014.43457 -1022.03091   -17.17878   -23.48784    -2.74340
  -------------------------------------------------------------------------------------
  Total     282.89289   284.24861   362.77413    40.95148    58.46214    -0.96326
  in kB     366.74848   368.50607   470.30826    53.09039    75.79158    -1.24879
  external pressure =      401.85 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
 -----------------------------------------------------------------------------------------------
   -.423E+02 -.142E+02 -.692E+02   0.295E+02 0.104E+02 0.753E+02   -.201E+01 -.888E-01 -.106E+01   0.162E+02 0.232E+01 -.305E+01
   -.105E+03 0.288E+02 -.700E+02   0.877E+02 -.231E+02 0.684E+02   0.864E+00 -.164E+00 0.783E+00   0.165E+02 -.937E+01 -.563E+00
   -.189E+03 -.505E+02 -.341E+02   0.178E+03 0.679E+01 -.127E+02   0.282E+01 0.217E+00 0.302E+00   0.104E+02 0.438E+02 0.459E+02
   0.867E+02 -.486E+02 0.135E+01   -.746E+02 0.357E+02 0.353E+01   0.602E+00 0.776E-01 -.757E+00   -.144E+02 0.118E+02 -.254E+01
   0.103E+03 -.517E+02 -.149E+03   -.781E+02 0.614E+02 0.152E+03   -.654E+00 -.640E-02 0.257E+01   -.287E+02 -.145E+02 -.685E+01
   0.122E+02 0.448E+02 -.126E+03   -.397E+02 -.428E+02 0.116E+03   -.243E+01 -.289E+01 0.169E+01   0.306E+02 0.319E+01 0.559E+01
   -.127E+02 -.764E+02 -.307E+02   0.676E+01 0.708E+02 0.214E+02   -.646E+00 0.158E+01 -.112E+01   0.807E+01 0.692E+01 0.116E+02
   0.104E+03 -.100E+03 0.584E+02   -.901E+02 0.974E+02 -.593E+02   -.186E+01 0.180E+01 0.128E+01   -.106E+02 0.559E+00 -.179E+01
   0.127E+03 0.567E+02 0.819E+02   -.202E+03 -.840E+01 -.869E+02   0.945E+00 -.250E+01 -.394E+01   0.769E+02 -.573E+02 0.104E+02
   -.259E+02 0.488E+02 -.404E+02   0.183E+02 -.176E+02 0.650E+02   -.169E+01 -.444E+00 0.130E+01   0.134E+02 -.292E+02 -.211E+02
   -.102E+03 -.255E+02 0.644E+00   0.435E+02 -.285E+02 -.460E+01   -.167E+01 -.835E+00 0.109E+01   0.621E+02 0.576E+02 0.454E+01
   -.779E+02 -.134E+02 0.781E+02   0.541E+02 0.727E+02 -.928E+02   0.176E+01 -.993E+01 0.634E+01   0.268E+02 -.616E+02 0.140E+02
   -.148E+03 -.434E+02 0.928E+02   0.142E+03 -.270E+02 -.414E+02   0.138E+01 -.974E+00 -.581E+00   0.381E+01 0.727E+02 -.521E+02
   0.400E+02 0.321E+02 -.135E+03   -.284E+02 -.218E+02 0.126E+03   -.790E+00 0.456E-01 0.145E+01   -.128E+02 -.103E+02 0.816E+01
   -.745E+02 0.502E+02 -.773E+02   0.855E+02 -.558E+02 0.726E+02   0.281E+01 -.194E-01 -.451E+00   -.120E+02 0.817E+01 0.539E+01
   0.557E+02 -.140E+02 -.149E+03   -.231E+02 0.265E+02 0.131E+03   0.802E+00 0.137E+00 0.280E+01   -.376E+02 -.131E+02 0.164E+02
   0.151E+03 -.533E+02 0.622E+02   -.955E+02 0.669E+02 -.280E+02   0.469E+00 -.186E+01 0.320E+01   -.654E+02 -.258E+01 -.362E+02
   -.508E+02 0.491E+01 0.125E+03   0.348E+02 -.424E+02 -.926E+02   0.108E+01 0.858E+00 -.134E+01   0.144E+02 0.379E+02 -.336E+02
   0.243E+03 -.133E+02 0.142E+02   -.186E+03 -.372E+02 -.169E+02   -.148E+01 -.844E+00 0.828E+00   -.585E+02 0.504E+02 0.569E+00
   0.890E+02 -.173E+03 0.698E+02   -.604E+02 0.203E+03 -.610E+02   -.140E+01 0.175E+01 0.148E+01   -.323E+02 -.343E+02 -.369E+01
   -.196E+01 0.860E+02 0.135E+03   -.266E+02 -.581E+02 -.124E+03   0.334E+01 0.317E+01 -.946E+00   0.291E+02 -.311E+02 -.868E+01
   -.136E+03 -.124E+03 0.504E+02   0.123E+03 0.534E+02 -.276E+02   0.549E+00 0.142E+01 0.203E+01   0.193E+02 0.680E+02 -.239E+02
   0.106E+03 0.720E+02 0.794E+02   -.102E+03 -.802E+02 -.811E+02   -.191E+01 -.168E+01 -.333E+01   -.447E+01 0.671E+01 0.162E+01
   -.105E+03 0.329E+02 0.634E+02   0.523E+02 0.232E+02 -.590E+02   0.136E+00 -.863E+00 -.125E+01   0.557E+02 -.556E+02 -.694E+01
   -.149E+03 0.101E+03 -.145E+02   0.109E+03 -.259E+02 -.762E+01   0.817E+00 0.335E+00 0.124E+01   0.404E+02 -.749E+02 0.192E+02
   0.148E+03 -.235E+02 0.613E+01   -.143E+03 0.177E+02 0.596E+01   -.298E+01 0.180E+01 -.314E+00   -.517E+01 0.489E+01 -.787E+01
   -.142E+01 0.169E+02 0.664E+02   -.891E+01 0.224E+01 -.595E+02   -.681E-01 0.331E+00 0.674E+00   0.665E+01 -.205E+02 -.632E+01
   0.109E+03 0.142E+03 0.477E+02   -.772E+02 -.176E+03 -.400E+02   0.452E+00 -.394E+01 -.847E+00   -.338E+02 0.360E+02 -.642E+01
   0.206E+03 -.334E+02 0.503E+02   -.146E+03 0.535E+02 -.262E+02   -.255E+01 0.153E+01 0.210E+00   -.569E+02 -.229E+02 -.283E+02
   -.115E+02 0.830E+02 -.544E+02   0.542E+02 -.756E+02 0.109E+02   0.285E+01 -.183E+01 0.134E+01   -.464E+02 -.462E+01 0.366E+02
   -.129E+03 -.222E+02 -.101E+03   0.116E+03 -.318E+02 0.604E+02   0.271E+01 -.208E-01 0.847E+00   0.101E+02 0.551E+02 0.389E+02
   0.414E+02 0.633E+01 0.706E+02   -.496E+02 -.203E+02 -.893E+02   0.488E+00 -.123E+01 -.165E+01   0.620E+01 0.162E+02 0.176E+02
   0.414E+02 0.977E+02 0.424E+02   -.122E+02 -.325E+02 -.627E+02   0.314E+01 0.608E+01 -.484E+01   -.334E+02 -.724E+02 0.234E+02
   -.470E+02 0.885E+02 0.135E+02   0.583E+02 -.792E+02 -.374E+01   -.491E+01 -.921E+00 -.199E+01   -.696E+01 -.117E+02 -.389E+01
   0.325E+02 0.590E+02 0.349E+02   0.262E+01 -.538E+02 -.332E+02   -.275E+01 0.134E+01 0.245E+01   -.341E+02 -.696E+01 -.486E+01
   -.464E+02 0.756E+02 0.107E+03   -.124E+01 -.106E+03 -.551E+02   -.451E+01 0.656E+01 -.269E-01   0.517E+02 0.236E+02 -.527E+02
   -.127E+01 -.270E+02 0.354E+02   0.105E+02 -.158E+01 -.379E+02   -.986E+00 0.116E+01 0.158E+00   -.879E+01 0.281E+02 0.218E+01
   0.916E+02 -.426E+02 0.902E+02   -.673E+02 0.458E+02 -.920E+02   -.410E+00 0.208E+01 0.302E+00   -.256E+02 -.532E+01 -.137E+01
   -.999E+02 0.164E+03 0.829E+02   -.353E+01 -.512E+02 -.811E+02   -.433E+01 0.698E+01 0.488E+00   0.109E+03 -.125E+03 -.856E+01
   -.675E+02 0.163E+02 0.345E+02   0.582E+02 -.866E+01 -.397E+02   0.134E+00 -.400E+01 0.234E+01   0.104E+02 -.630E+01 0.251E+01
   0.974E+02 -.295E+02 -.492E+02   -.899E+02 0.190E+02 0.550E+02   0.165E+01 -.199E+01 -.472E+01   -.977E+01 0.131E+02 0.278E+00
   -.440E+01 0.811E+02 -.821E+01   0.725E+01 -.616E+02 0.701E+01   -.455E+00 -.623E+01 0.295E+01   -.312E+01 -.169E+02 -.184E+01
   0.323E+02 0.236E+02 -.289E+02   -.244E+02 -.235E+02 0.208E+02   0.102E+01 -.193E+01 0.728E+00   -.939E+01 0.676E+00 0.696E+01
   -.475E+02 -.111E+03 -.498E+02   0.557E+02 0.112E+03 0.410E+02   -.191E+01 -.595E+01 -.361E+01   -.943E+01 0.478E+01 0.879E+01
   -.350E+02 0.271E+02 0.636E+02   0.309E+02 -.424E+02 -.577E+02   0.520E+01 0.114E+00 0.175E+01   0.176E+01 0.157E+02 -.770E+01
   -.834E+02 -.569E+02 -.276E+02   0.253E+02 0.360E+02 -.254E+02   -.187E+01 0.219E+01 0.261E+01   0.640E+02 0.239E+02 0.581E+02
   0.701E+02 0.269E+02 0.186E+01   -.337E+02 -.756E+02 -.434E+02   0.663E+01 -.328E+01 0.268E+01   -.424E+02 0.495E+02 0.389E+02
   -.648E+02 0.228E+01 0.283E+02   0.510E+02 -.448E+02 -.215E+02   0.814E-01 0.153E+00 -.206E+01   0.134E+02 0.411E+02 -.711E+01
   0.744E+02 -.377E+02 0.282E+02   0.208E+02 -.930E+01 0.226E+02   -.452E+01 0.801E+00 -.766E-01   -.105E+03 0.531E+02 -.559E+02
   0.259E+01 -.738E+02 -.316E+02   0.477E+01 0.890E+02 0.292E+02   -.452E+01 -.260E+01 -.162E+01   -.285E+01 -.103E+02 -.105E+00
   -.376E+02 -.448E+02 -.420E+02   0.213E+02 0.455E+02 0.186E+02   0.238E+00 0.101E+01 0.381E+01   0.169E+02 -.261E+00 0.200E+02
   0.783E+02 -.407E+02 -.271E+02   -.830E+02 0.350E+02 0.289E+02   0.313E+01 -.301E+01 -.516E+01   0.797E-01 0.957E+01 0.288E+01
   0.108E+03 -.249E+02 -.285E+02   -.940E+02 0.249E+02 0.280E+02   -.314E+00 0.105E+01 0.673E+01   -.158E+02 0.411E-01 -.276E+01
   -.160E+02 0.590E+02 -.249E+02   -.215E+02 -.623E+02 0.283E+02   0.565E+01 0.744E+01 -.697E+01   0.377E+02 -.373E+01 0.209E+01
   -.145E+02 -.246E+02 -.163E+01   0.181E+02 0.358E+02 0.695E+01   0.424E+00 -.246E+01 -.396E+01   -.388E+01 -.897E+01 -.276E+01
   0.724E+02 -.441E+02 -.323E+01   -.700E+02 0.470E+02 0.741E+00   0.176E+01 -.518E+01 0.202E+01   -.532E+01 0.358E+01 -.820E-01
   -.327E+02 0.176E+02 0.647E+02   0.129E+02 -.886E+01 -.714E+02   -.194E+01 0.366E+01 0.183E+01   0.222E+02 -.129E+02 0.264E+01
   -.105E+02 0.432E+02 -.856E+02   0.103E+02 -.537E+02 0.871E+02   -.190E+01 0.175E+00 -.380E+01   0.152E+01 0.961E+01 0.330E+01
   -.579E+02 -.263E+02 -.254E+01   0.440E+02 0.220E+02 0.171E+02   -.285E+01 0.286E+01 0.824E+00   0.157E+02 0.271E+01 -.163E+02
   0.725E+02 0.617E+02 -.256E+02   -.676E+02 -.618E+02 0.173E+02   0.267E+01 0.156E+01 0.325E+01   -.746E+01 0.187E+01 0.316E+01
   -.766E+01 0.565E+02 0.162E+01   -.213E+01 -.674E+02 -.680E+01   0.257E+01 0.226E+01 0.234E+01   0.653E+01 0.798E+01 0.316E+01
   0.832E+02 -.401E+01 0.641E+01   -.763E+02 -.344E+01 -.153E+02   -.495E+00 0.360E+01 -.200E+01   -.934E+01 0.411E+01 0.943E+01
   -.146E+02 -.967E+02 -.454E+02   0.193E+02 0.111E+03 0.466E+02   -.430E+01 -.314E+01 0.743E+00   -.173E+01 -.133E+02 -.172E+01
   -.473E+02 -.104E+03 -.486E+02   0.270E+02 0.115E+03 0.491E+02   0.304E+01 -.596E+01 -.613E+01   0.198E+02 -.324E+01 0.614E+01
   0.123E+02 -.381E+01 -.192E+02   0.399E+00 0.856E+01 0.198E+02   -.197E+01 0.140E+01 -.226E+01   -.127E+02 -.487E+01 0.895E+00
   0.606E+02 -.275E+02 -.474E+02   -.565E+01 0.476E+01 -.728E+01   0.418E+00 -.288E+00 -.134E+01   -.640E+02 0.267E+02 0.637E+02
   -.324E+02 0.114E+02 -.253E+02   0.483E+02 -.115E+02 0.241E+02   -.689E+00 0.350E+00 -.686E+00   -.120E+02 -.175E+01 0.997E+00
   0.267E+02 -.174E+02 -.635E+02   -.122E+02 0.904E+01 0.518E+02   -.293E+01 0.232E+01 0.310E+01   -.101E+02 0.370E+01 0.517E+01
   -.175E+02 -.319E+02 -.622E+02   0.193E+01 0.350E+02 0.665E+02   0.345E+01 -.473E+01 -.425E+01   0.143E+02 0.117E+01 0.725E+00
   0.211E+02 0.356E+02 -.710E+02   -.210E+02 -.457E+02 0.705E+02   0.242E+01 0.501E+00 -.724E+00   -.217E+01 0.850E+01 0.247E+01
   -.311E+02 -.764E+01 0.798E+02   0.161E+02 0.173E+02 -.867E+02   0.266E+01 0.695E+01 0.354E+01   0.142E+02 -.175E+02 0.205E+01
   -.255E+03 -.658E+02 -.502E+02   0.209E+03 0.143E+03 0.313E+02   -.292E+02 -.120E+02 -.213E+01   0.903E+02 -.601E+02 0.276E+02
   -.332E+02 -.289E+01 0.401E+02   0.278E+02 0.158E+01 -.273E+02   -.859E+00 0.632E+00 0.177E+00   0.731E+01 0.990E+00 -.131E+02
   -.111E+03 -.828E+02 0.343E+02   0.179E+02 0.304E+02 0.276E+02   0.511E+01 0.305E+00 -.443E+01   0.990E+02 0.621E+02 -.648E+02
   -.404E+02 0.105E+03 0.462E+02   0.724E+02 -.252E+02 -.397E+02   0.182E+01 0.330E+01 0.748E+01   -.346E+02 -.867E+02 -.134E+02
   -.400E+02 -.744E+02 -.223E+02   0.480E+02 0.686E+02 0.457E+02   0.225E+01 -.277E+01 -.170E+01   -.731E+01 0.111E+02 -.209E+02
   -.469E+02 0.120E+03 -.106E+03   0.579E+02 -.120E+03 0.108E+03   -.755E+01 0.732E+01 -.653E+01   -.589E+01 -.594E+01 0.346E+01
   -.566E+02 0.720E+02 -.150E+02   0.588E+02 -.781E+02 0.132E+02   -.381E+01 0.363E+00 0.197E+01   0.172E+01 0.392E+01 0.448E+00
   0.615E+01 -.457E+02 0.702E+01   -.272E+01 0.415E+02 0.610E+01   0.133E+01 0.299E+00 -.359E+01   -.908E+01 0.423E+01 -.536E+01
   0.104E+03 0.463E+02 0.108E+03   -.601E+02 -.769E+02 -.449E+02   0.675E+01 -.899E+00 0.228E+01   -.489E+02 0.350E+02 -.616E+02
   -.695E+02 -.825E+01 0.378E+02   0.591E+02 -.186E+02 -.477E+02   -.385E+01 -.431E+01 0.409E+01   0.139E+02 0.293E+02 0.665E+01
   0.708E+02 -.133E+02 0.190E+02   -.378E+02 0.142E+02 -.180E+02   -.648E+00 0.293E+01 -.418E+01   -.327E+02 -.390E+01 0.196E+01
   0.798E+02 0.137E+02 -.268E+02   -.370E+02 0.556E+02 0.177E-01   0.642E+01 0.130E+00 -.351E+01   -.473E+02 -.684E+02 0.330E+02
   -.743E+02 -.614E+02 -.149E+02   0.160E+02 0.185E+02 -.136E+02   -.529E+01 -.240E+01 -.238E+01   0.615E+02 0.449E+02 0.309E+02
   -.950E+01 -.713E+02 0.426E+02   0.128E+02 0.307E+02 -.418E+02   -.156E+00 0.458E+01 0.332E+01   -.340E+01 0.400E+02 -.447E+01
   -.496E+02 -.352E+02 -.867E+02   0.512E+02 0.454E+02 0.946E+02   -.160E+01 -.110E+01 -.219E+01   0.310E+01 -.710E+01 -.307E+01
   -.996E+02 0.551E+01 -.544E+02   0.796E+02 0.191E+02 0.542E+02   -.332E+01 -.133E+01 0.227E+01   0.264E+02 -.212E+02 -.671E+00
   -.337E+02 -.587E+01 -.274E+02   0.317E+02 0.836E+01 0.122E+02   0.322E+00 0.615E+01 0.329E+01   0.270E+01 -.686E+01 0.127E+02
   0.126E+03 0.357E+01 0.667E+02   -.120E+03 -.130E+02 -.676E+02   0.149E+01 0.608E+00 0.249E+01   -.971E+01 0.100E+02 -.266E+01
   0.752E+02 -.596E+01 0.736E+02   -.585E+02 0.582E+01 -.804E+02   0.347E+00 0.161E+01 0.432E+01   -.191E+02 -.215E-01 0.218E+00
   -.216E+02 -.453E+02 0.762E+01   0.216E+02 0.245E+02 -.726E+01   -.251E+00 -.939E+00 -.408E+01   0.146E+01 0.233E+02 0.302E+01
   0.433E+02 0.291E+01 -.179E+02   -.277E+02 0.438E+01 0.139E+02   0.249E+01 0.333E+00 0.280E+01   -.175E+02 -.731E+01 0.178E+01
   0.333E+02 -.391E+01 -.575E+02   -.306E+02 -.796E+00 0.437E+02   -.100E+01 -.208E+01 -.101E+01   -.350E+01 0.781E+01 0.129E+02
   -.853E+02 0.709E+02 -.263E+02   0.779E+02 -.869E+02 0.274E+02   0.160E+01 -.697E+00 -.274E-01   0.780E+01 0.135E+02 -.230E+01
   0.369E+02 0.217E+02 -.175E+02   -.297E+02 -.295E+02 0.155E+02   -.820E+00 0.978E+00 0.769E+00   -.706E+01 0.574E+01 0.177E+01
 -----------------------------------------------------------------------------------------------
   -.313E+02 -.665E+02 -.390E+02   -.142E-12 0.782E-13 -.128E-12   -.279E+02 -.320E+01 0.180E+01   0.613E+02 0.766E+02 0.331E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.40272      0.23716     10.70382         0.579638     -1.912128      1.619228
      8.06148      2.93765     -0.02255         0.329311     -3.935388     -1.072177
      7.93764      0.10552      2.50289         3.457003      0.478925     -0.370580
      0.04432      0.15580     10.43108        -1.528704     -1.146521      1.144916
      2.58074      2.79744     10.47990        -4.689027     -5.373616     -0.808949
      5.64437      5.41796     -0.04762         0.267779      1.628719     -2.611983
      7.99952      7.91183     10.57025         1.417416      3.332683      0.977983
      2.73340     -0.04899      2.55481         0.479237     -0.437726     -0.698102
      5.21441      2.94462      3.46786         1.690449    -14.339567      0.282125
      8.09387      5.34367      2.39196         3.634300      1.547141      5.248237
      5.40590     10.50125      5.24376         1.199703      2.428792      2.084348
      7.85924      2.45148      5.39109         4.992069    -12.623138      5.925343
      7.98056      0.02801      7.90976         0.045557      1.151199     -1.632788
      0.13006      5.42692      0.02132        -2.278674      0.049228      0.864994
      2.69243      8.02323      0.09020         2.693167      2.639162      0.081149
      0.23224      2.53975      2.53984        -4.457411     -0.733779      3.095628
      3.22455      4.83167      3.23005        -9.628461      9.189323      1.270712
      5.38263      7.96444      2.94720         0.101775      1.724376     -2.597486
      0.13320      0.07165      5.36124        -3.018035     -1.207772     -1.030517
      2.96021      2.44634      5.29018        -5.720510     -2.262956      7.527287
      5.22466      5.46376      5.68388         6.079414      2.100986      3.200413
      7.76809      8.08810      5.10571         7.335974     -0.985939      1.523588
      2.93754      0.07972      8.28116        -2.810486     -4.088100     -4.580056
      5.22114      2.73342      8.13858         3.082883     -0.900896     -4.422547
      7.97636      5.31996      7.79718         1.143746      0.389029     -1.009708
      0.24555      8.01783      2.43930        -4.114630      1.567135      3.615264
      0.29289      5.60486      5.19995        -3.955776     -0.942667      1.597486
      2.63556      8.39812      5.52827        -1.407212     -2.918123      0.335366
     -0.00360      2.83116      7.92792        -1.237586     -0.853806     -3.883764
      2.66971      5.52597      8.29389         0.069217      0.301741     -5.095095
      5.33375      8.04625      8.07860         0.114912      1.030268     -0.272793
      0.08551      8.06545      8.22984        -0.721403      0.362940     -3.306593
      9.29492      4.31339      4.40603        -0.585167     -0.223245     -2.399238
      1.12749      7.13298      3.99978        -1.291361     -3.506604      3.744868
      1.41557      4.46353      6.60148        -2.184626     -0.350312     -0.304701
      6.79945      6.49648      4.11084        -1.131780      0.385861     -0.768615
      9.48975      9.40740      4.04176        -0.703057      0.824408     -0.146999
      1.62387      1.11532      4.36142        -1.832219      0.196985     -2.788228
      6.68326      4.04963      6.77690         0.961209     -4.888121     -6.340545
      9.22725      6.99071      6.73315         1.324623     -3.380224      0.025618
      1.31257      9.48732      6.71000        -0.305761      0.241976      0.717012
      9.35588      4.39213      9.41725        -0.772486     -4.767871      0.393328
      1.36256      6.90364      9.57118        -0.325768     -1.518675     -0.310108
      1.46970      3.86690      1.47566        -3.538551     -0.768579     -4.107358
      3.80934      9.28963      3.89462         3.769510      0.469898      0.280319
      6.50592      1.13583      3.66876         3.916049      5.636377      8.354513
      3.87470      7.02595      6.95891         1.661238     -3.117812      0.469051
      6.62544      9.52158      6.90977        -0.304863     -1.374619     -2.646332
      9.48606      1.53283      6.32307       -15.156942      7.317201     -5.397639
      4.01019      3.92917      9.49840        -0.642324      1.926289     -4.529303
      6.62701      6.43262      9.05322         0.925823      1.501974      1.082882
      9.70417      9.10997      9.53143        -0.959048      0.323967     -1.208745
      1.43643      1.43125      8.84822        -2.318155      1.246597      4.599712
      6.56134      4.06635      1.43969         6.824975      1.406852     -2.464898
      9.30210      6.85069      1.52154         0.248618     -0.723922     -1.963092
      1.51603      9.30952      1.32134        -0.872044      0.465516     -0.230353
      4.14234      1.37311      6.97430         0.256168     -0.032064     -1.898287
      4.20399      9.41007      9.32424        -0.829427     -0.761308      0.513918
      6.95048      1.49224      9.36614        -1.438260      1.693698     -0.764538
      4.16553      6.66005      1.61913         0.563386      3.472355     -1.449755
      6.87651      9.50071      1.21209        -0.264959     -0.466540      0.756709
      9.56126      1.46397      1.30892        -3.027839      0.749270     -1.740472
      3.82001      1.28064      1.29743        -1.930097     -2.367040      0.459698
      6.46117      1.36967      1.28712         3.098716      0.121029     -0.383095
      9.66023      4.02884      1.59169        -2.207351      1.436838     -1.148582
      9.42176      1.50888      3.85367        -8.837886      3.701350      7.885787
      1.08189      1.39141      1.02432         3.237756     -1.576802     -0.976736
      4.18098      3.84907      1.18567         1.214931     -2.196323     -3.018282
      6.55227      6.96258      1.15972         2.781832     -1.250981      0.237758
      9.46089      9.74559      1.02823         0.779677     -1.158614      1.185298
      3.94243      0.97630      4.26740         2.348012      0.018460     -0.669803
      6.60763      3.76188      3.61143        10.495541      3.116783      6.418686
      9.29056      6.73194      4.06573         1.030875      0.387073     -0.100503
      6.52516      1.24789      6.47156        12.520057     10.534075     -8.335188
      9.19612      4.24586      6.47974        -0.570573     -3.631539      1.522193
      9.22362      1.14904      8.98783         3.349066      2.079768      0.514073
      1.53425      6.59061      1.33877        -3.615964      2.296547     -1.607830
      4.10301      9.61326      1.20960        -0.416014     -1.852187      0.989566
      1.08347      3.72120      4.13314        -4.159359      0.298457      3.776045
      3.98042      6.88480      4.33916         3.147314      3.458810      4.585228
      6.79818      9.56811      3.86146        -0.908008     -2.618720      1.475500
      1.38931      1.63298      6.70214        -0.431348      0.306682     -1.870680
      3.85363      3.96536      6.47073         2.927822      1.048992      2.355262
      6.78423      6.81324      6.60720        -2.849751     -0.897154     -0.332210
      9.32070      9.15758      6.77323        -0.225872      4.724257      0.217414
      3.84815      1.38550      9.37710         2.883180      1.776853      2.361180
      6.48707      3.87951      9.14310         2.742746      1.763537      1.740236
      9.18733      6.52573      9.31301         1.138727      2.613750      1.371952
      1.56013      9.43917      4.08166        -2.629099      1.161374     -0.678486
      1.46233      6.70182      7.02342        -1.978894      1.627756     -1.615925
      3.97426      9.37653      6.82294         1.276571      1.360564     -1.286825
      1.13866      4.11596      9.24409         0.974420      0.272966      1.019382
      4.24670      6.70732      9.68887        -1.895360      0.652919     -1.992668
      6.57895      9.90496      9.37351         2.316011     -3.433674     -1.225892
      1.54979      9.57802      9.41413        -0.720274     -1.014660      0.647790
 -----------------------------------------------------------------------------------
    total drift:                               -4.449486      7.492532     -3.661462


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1087.77614999 eV

  energy  without entropy=    -1087.73644096  energy(sigma->0) =    -1087.75629548

 d Force = 0.6298517E+01[ 0.506E+01, 0.754E+01]  d Energy = 0.9192432E+02-0.856E+02
 d Force = 0.2843002E+02[ 0.715E+01, 0.497E+02]  d Ewald  = 0.2816146E+02 0.269E+00


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


    POTLOK:  cpu time      4.1063: real time      4.1091


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




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


    WAVPRE:  cpu time      0.0323: real time      0.0910
    FEWALD:  cpu time      0.0066: real time      0.0068

 real space projection operators:
  total allocation   :      64563.62 KBytes
  max/ min on nodes  :       4809.50       3634.81

    ORTHCH:  cpu time      0.2258: real time      0.2268
     LOOP+:  cpu time   1313.9744: real time   1315.3445


--------------------------------------- Ionic step        5  -------------------------------------------




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


    POTLOK:  cpu time      0.2724: real time      0.2729
    SETDIJ:  cpu time      3.8305: real time      3.8325
     EDDAV:  cpu time     27.6041: real time     27.6246
       DOS:  cpu time      0.0078: real time      0.0082
    CHARGE:  cpu time      0.1111: real time      0.1114
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.8270: real time     31.8506

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1858910E+03  (-0.3364758E+03)
 number of electron     761.9999940 magnetization      -0.0000086
 augmentation part      -10.1874638 magnetization       0.0566356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11314.31969153
  -exchange      EXHF   =      2053.33650349
  -V(xc)+E(xc)   XCENC  =      1526.05125620
  PAW double counting   =     64105.04581905   -63583.72242913
  entropy T*S    EENTRO =        -0.09631982
  eigenvalues    EBANDS =     -4594.75830159
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -996.04943761 eV

  energy without entropy =     -995.95311779  energy(sigma->0) =     -996.00127770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2880: real time      0.3036
    SETDIJ:  cpu time      3.7281: real time      3.7298
     EDDAV:  cpu time     28.0236: real time     28.0415
       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      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1212: real time     32.1564

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.1595833E+02  (-0.9608500E+02)
 number of electron     761.9999963 magnetization       0.0000053
 augmentation part       -2.9230684 magnetization       0.0691931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11351.44086378
  -exchange      EXHF   =      2081.14742293
  -V(xc)+E(xc)   XCENC  =      1534.06233349
  PAW double counting   =     64360.51655586   -63808.38588528
  entropy T*S    EENTRO =        -0.00082257
  eigenvalues    EBANDS =     -4640.32023429
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.00776793 eV

  energy without entropy =    -1012.00694536  energy(sigma->0) =    -1012.00735664
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2786: real time      0.2962
    SETDIJ:  cpu time      3.7633: real time      3.7650
     EDDAV:  cpu time     26.3354: real time     26.3521
       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     30.4599: real time     30.4959

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) :-0.2033167E+03  (-0.9144607E+03)
 number of electron     761.9999974 magnetization      -0.0000036
 augmentation part        8.1207284 magnetization      -0.4924851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11401.57926099
  -exchange      EXHF   =      2060.87678452
  -V(xc)+E(xc)   XCENC  =      1535.02664108
  PAW double counting   =     65143.13033774   -64657.96807252
  entropy T*S    EENTRO =        -0.06591667
  eigenvalues    EBANDS =     -4707.15869738
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1215.32445850 eV

  energy without entropy =    -1215.25854183  energy(sigma->0) =    -1215.29150017
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2956
    SETDIJ:  cpu time      3.8415: real time      3.8430
     EDDAV:  cpu time     26.9777: real time     26.9970
       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     31.1816: real time     31.2179

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.1516247E+03  (-0.4926952E+03)
 number of electron     761.9999978 magnetization       0.0000018
 augmentation part       -1.7384256 magnetization      -0.0337031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11448.28607081
  -exchange      EXHF   =      2012.27130507
  -V(xc)+E(xc)   XCENC  =      1526.17206597
  PAW double counting   =     64837.02252334   -64369.76015887
  entropy T*S    EENTRO =        -0.05651025
  eigenvalues    EBANDS =     -4433.47666632
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1063.69978615 eV

  energy without entropy =    -1063.64327590  energy(sigma->0) =    -1063.67153102
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2783: real time      0.2951
    SETDIJ:  cpu time      3.8276: real time      3.8294
     EDDAV:  cpu time     27.3789: real time     27.3972
       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     31.5659: real time     31.6029

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.6314256E+02  (-0.2404134E+03)
 number of electron     761.9999980 magnetization      -0.0000015
 augmentation part       -8.7877931 magnetization       0.3815355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11386.26662602
  -exchange      EXHF   =      2041.83214166
  -V(xc)+E(xc)   XCENC  =      1526.30711225
  PAW double counting   =     65002.00193959   -64502.18676622
  entropy T*S    EENTRO =        -0.00770784
  eigenvalues    EBANDS =     -4494.65104637
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.55722724 eV

  energy without entropy =    -1000.54951940  energy(sigma->0) =    -1000.55337332
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2964
    SETDIJ:  cpu time      3.8643: real time      3.8656
     EDDAV:  cpu time     26.8938: real time     26.9119
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0812: real time      0.0812
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1375: real time     31.1576

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.9981520E+01  (-0.1250397E+03)
 number of electron     761.9999984 magnetization       0.0000005
 augmentation part      -10.1105722 magnetization      -0.9547235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11374.59750605
  -exchange      EXHF   =      2077.52121446
  -V(xc)+E(xc)   XCENC  =      1534.00148359
  PAW double counting   =     64915.92203710   -64390.52177801
  entropy T*S    EENTRO =        -0.06766763
  eigenvalues    EBANDS =     -4565.24721643
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -990.57570724 eV

  energy without entropy =     -990.50803961  energy(sigma->0) =     -990.54187343
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2824: real time      0.2956
    SETDIJ:  cpu time      3.7982: real time      3.7999
     EDDAV:  cpu time     27.9731: real time     27.9914
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.1341: real time     32.1672

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.1016424E+02  (-0.6748436E+02)
 number of electron     761.9999986 magnetization      -0.0000008
 augmentation part       -9.5838939 magnetization      -1.0787676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11374.52896027
  -exchange      EXHF   =      2072.84456788
  -V(xc)+E(xc)   XCENC  =      1537.24376471
  PAW double counting   =     64468.95445121   -63918.02253362
  entropy T*S    EENTRO =        -0.00262888
  eigenvalues    EBANDS =     -4579.31385880
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -980.41147204 eV

  energy without entropy =     -980.40884317  energy(sigma->0) =     -980.41015761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2961
    SETDIJ:  cpu time      3.7613: real time      3.7633
     EDDAV:  cpu time     26.7687: real time     26.7873
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0791: real time      0.0806
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8921: real time     30.9297

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.7438932E+01  (-0.5370599E+02)
 number of electron     761.9999988 magnetization      -0.0000001
 augmentation part       -9.8594672 magnetization      -1.2827173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11315.92548294
  -exchange      EXHF   =      2050.90380659
  -V(xc)+E(xc)   XCENC  =      1533.42464602
  PAW double counting   =     64274.34331958   -63717.53747363
  entropy T*S    EENTRO =        -0.04065887
  eigenvalues    EBANDS =     -4610.55442292
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -972.97254045 eV

  energy without entropy =     -972.93188158  energy(sigma->0) =     -972.95221101
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2770: real time      0.2927
    SETDIJ:  cpu time      3.7272: real time      3.7290
     EDDAV:  cpu time     26.8268: real time     26.8437
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0814: real time      0.0814
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9147: real time     30.9492

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.1107024E+01  (-0.2937829E+02)
 number of electron     761.9999987 magnetization      -0.0000002
 augmentation part      -11.8210838 magnetization      -0.4005203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11273.97284806
  -exchange      EXHF   =      2051.46601604
  -V(xc)+E(xc)   XCENC  =      1531.49282865
  PAW double counting   =     64225.85309808   -63665.68003761
  entropy T*S    EENTRO =        -0.05194071
  eigenvalues    EBANDS =     -4655.60040664
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -974.07956453 eV

  energy without entropy =     -974.02762382  energy(sigma->0) =     -974.05359417
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2875: real time      0.2972
    SETDIJ:  cpu time      3.7268: real time      3.7280
     EDDAV:  cpu time     27.9859: real time     28.0054
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0953: real time      0.0953
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     32.0981: real time     32.1285

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.4208312E+00  (-0.1847654E+02)
 number of electron     761.9999986 magnetization      -0.0000000
 augmentation part      -13.1155592 magnetization      -0.1583951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11277.48069907
  -exchange      EXHF   =      2063.97884962
  -V(xc)+E(xc)   XCENC  =      1532.18167177
  PAW double counting   =     64099.48185334   -63527.24309365
  entropy T*S    EENTRO =        -0.00361890
  eigenvalues    EBANDS =     -4677.82908453
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -974.50039570 eV

  energy without entropy =     -974.49677680  energy(sigma->0) =     -974.49858625
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3000: real time      0.3001
    SETDIJ:  cpu time      3.7227: real time      3.7246
     EDDAV:  cpu time     27.7020: real time     27.7207
       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     31.8067: real time     31.8273

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.8476967E+00  (-0.8278246E+01)
 number of electron     761.9999988 magnetization      -0.0000002
 augmentation part       -9.4952344 magnetization      -0.5217139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11304.04846734
  -exchange      EXHF   =      2073.37061453
  -V(xc)+E(xc)   XCENC  =      1534.64096900
  PAW double counting   =     63922.66743798   -63340.57249079
  entropy T*S    EENTRO =        -0.06358007
  eigenvalues    EBANDS =     -4673.75630146
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -975.34809243 eV

  energy without entropy =     -975.28451236  energy(sigma->0) =     -975.31630240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2956
    SETDIJ:  cpu time      3.9508: real time      3.9526
     EDDAV:  cpu time     27.3367: real time     27.3562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.6467: real time     31.6854

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.3875014E+02  (-0.2073740E+03)
 number of electron     761.9999988 magnetization       0.0000002
 augmentation part       -7.2612113 magnetization       0.0769923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11295.02457234
  -exchange      EXHF   =      2057.89724532
  -V(xc)+E(xc)   XCENC  =      1533.01802400
  PAW double counting   =     63910.47378629   -63346.55127885
  entropy T*S    EENTRO =        -0.01738438
  eigenvalues    EBANDS =     -4686.30777992
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.09823417 eV

  energy without entropy =    -1014.08084979  energy(sigma->0) =    -1014.08954198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2959
    SETDIJ:  cpu time      3.8340: real time      3.8362
     EDDAV:  cpu time     26.8225: real time     26.8415
       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     31.0347: real time     31.0560

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3392500E+02  (-0.2663530E+03)
 number of electron     761.9999987 magnetization      -0.0000001
 augmentation part       -6.5228694 magnetization       0.0275765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11327.26439072
  -exchange      EXHF   =      2052.28924454
  -V(xc)+E(xc)   XCENC  =      1530.64353143
  PAW double counting   =     63989.13897523   -63437.28071682
  entropy T*S    EENTRO =        -0.04410461
  eigenvalues    EBANDS =     -4667.91950104
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.02323627 eV

  energy without entropy =    -1047.97913166  energy(sigma->0) =    -1048.00118397
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2843: real time      0.2974
    SETDIJ:  cpu time      3.8156: real time      3.8175
     EDDAV:  cpu time     27.1365: real time     27.1558
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0788: real time      0.0793
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.3175: real time     31.3524

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.6114481E+02  (-0.8545194E+02)
 number of electron     761.9999986 magnetization       0.0000000
 augmentation part      -13.2473380 magnetization      -0.1240550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11334.66840486
  -exchange      EXHF   =      2055.02445711
  -V(xc)+E(xc)   XCENC  =      1530.84100980
  PAW double counting   =     63953.46156508   -63394.41100116
  entropy T*S    EENTRO =        -0.02006652
  eigenvalues    EBANDS =     -4609.51971613
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -986.87843096 eV

  energy without entropy =     -986.85836444  energy(sigma->0) =     -986.86839770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2820: real time      0.2959
    SETDIJ:  cpu time      3.7185: real time      3.7205
     EDDAV:  cpu time     27.5062: real time     27.5262
       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     31.5871: real time     31.6229

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.1632476E+02  (-0.4444056E+02)
 number of electron     761.9999990 magnetization       0.0000000
 augmentation part       -4.9945201 magnetization      -0.0484469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11349.72091699
  -exchange      EXHF   =      2077.09465132
  -V(xc)+E(xc)   XCENC  =      1534.77178849
  PAW double counting   =     63996.28017351   -63419.19854186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4654.84406718
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.20318698 eV

  energy without entropy =    -1003.20318698  energy(sigma->0) =    -1003.20318698
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2961
    SETDIJ:  cpu time      3.7731: real time      3.7750
     EDDAV:  cpu time     26.5743: real time     26.5923
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7077: real time     30.7451

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.1949424E+03  (-0.8790908E+03)
 number of electron     761.9999989 magnetization       0.0000001
 augmentation part        2.7589278 magnetization       0.1432062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11369.06312224
  -exchange      EXHF   =      2051.65242630
  -V(xc)+E(xc)   XCENC  =      1532.63532318
  PAW double counting   =     64556.55928609   -64042.94092655
  entropy T*S    EENTRO =        -0.06438976
  eigenvalues    EBANDS =     -4739.33787993
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1198.14555719 eV

  energy without entropy =    -1198.08116743  energy(sigma->0) =    -1198.11336231
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2829: real time      0.2955
    SETDIJ:  cpu time      3.8542: real time      3.8561
     EDDAV:  cpu time     27.2401: real time     27.2586
       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     31.4587: real time     31.4919

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) : 0.1457015E+03  (-0.3420504E+03)
 number of electron     761.9999986 magnetization       0.0000001
 augmentation part       -5.0435357 magnetization      -0.0005214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11368.13707670
  -exchange      EXHF   =      2021.69794122
  -V(xc)+E(xc)   XCENC  =      1524.68627811
  PAW double counting   =     64207.20792393   -63699.64795077
  entropy T*S    EENTRO =        -0.05407624
  eigenvalues    EBANDS =     -4550.61086208
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1052.44409680 eV

  energy without entropy =    -1052.39002057  energy(sigma->0) =    -1052.41705868
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2959
    SETDIJ:  cpu time      3.8178: real time      3.8192
     EDDAV:  cpu time     27.5843: real time     27.6019
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0793: real time      0.0794
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7790: real time     31.7985

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.5283433E+02  (-0.1470193E+03)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -12.4355323 magnetization      -0.2266618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11360.49414083
  -exchange      EXHF   =      2057.63670585
  -V(xc)+E(xc)   XCENC  =      1528.20502162
  PAW double counting   =     64331.59560319   -63799.96362219
  entropy T*S    EENTRO =        -0.01778612
  eigenvalues    EBANDS =     -4568.98527271
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -999.60976547 eV

  energy without entropy =     -999.59197935  energy(sigma->0) =     -999.60087241
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2949
    SETDIJ:  cpu time      3.7201: real time      3.7221
     EDDAV:  cpu time     27.6594: real time     27.6786
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7398: real time     31.7771

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1622505E+02  (-0.6004813E+02)
 number of electron     761.9999988 magnetization       0.0000001
 augmentation part       -4.5094137 magnetization       0.0045115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11397.06358439
  -exchange      EXHF   =      2087.24877707
  -V(xc)+E(xc)   XCENC  =      1536.35894266
  PAW double counting   =     64217.46772865   -63655.33146314
  entropy T*S    EENTRO =        -0.00016226
  eigenvalues    EBANDS =     -4616.92878105
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.83481675 eV

  energy without entropy =    -1015.83465448  energy(sigma->0) =    -1015.83473562
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2946
    SETDIJ:  cpu time      3.7733: real time      3.7752
     EDDAV:  cpu time     26.5735: real time     26.5916
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0801: real time      0.0801
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.7108: real time     30.7437

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.1822950E+03  (-0.9007126E+03)
 number of electron     761.9999989 magnetization       0.0000002
 augmentation part        4.7502457 magnetization       0.0737815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11386.33777593
  -exchange      EXHF   =      2052.89797569
  -V(xc)+E(xc)   XCENC  =      1534.09230594
  PAW double counting   =     64795.90240097   -64299.08979346
  entropy T*S    EENTRO =        -0.05999848
  eigenvalues    EBANDS =     -4707.94865980
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1198.12981936 eV

  energy without entropy =    -1198.06982088  energy(sigma->0) =    -1198.09982012
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2959
    SETDIJ:  cpu time      3.8404: real time      3.8423
     EDDAV:  cpu time     27.1398: real time     27.1591
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0805: real time      0.0805
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3419: real time     31.3801

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.1240971E+03  (-0.4642602E+03)
 number of electron     761.9999988 magnetization       0.0000000
 augmentation part       -3.6069438 magnetization      -0.0238958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11394.19689123
  -exchange      EXHF   =      2016.92311456
  -V(xc)+E(xc)   XCENC  =      1525.27444083
  PAW double counting   =     64411.50962650   -63924.31754636
  entropy T*S    EENTRO =        -0.04387743
  eigenvalues    EBANDS =     -4521.59531894
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1074.03272635 eV

  energy without entropy =    -1073.98884892  energy(sigma->0) =    -1074.01078764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2956
    SETDIJ:  cpu time      3.8210: real time      3.8228
     EDDAV:  cpu time     27.5177: real time     27.5358
       DOS:  cpu time      0.0017: 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     31.6978: real time     31.7357

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.5756495E+02  (-0.2451320E+03)
 number of electron     761.9999988 magnetization       0.0000002
 augmentation part       -8.8828227 magnetization       0.2600110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11362.36205122
  -exchange      EXHF   =      2049.64603466
  -V(xc)+E(xc)   XCENC  =      1529.07647701
  PAW double counting   =     64446.92460815   -63928.53181924
  entropy T*S    EENTRO =        -0.04601990
  eigenvalues    EBANDS =     -4563.58873203
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.46777685 eV

  energy without entropy =    -1016.42175695  energy(sigma->0) =    -1016.44476690
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2949: real time      0.2949
    SETDIJ:  cpu time      3.7228: real time      3.7245
     EDDAV:  cpu time     27.6968: real time     27.7160
       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     31.7958: real time     31.8169

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.1627427E+02  (-0.6376516E+02)
 number of electron     761.9999989 magnetization      -0.0000001
 augmentation part       -4.7253001 magnetization      -0.3876206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11385.42958585
  -exchange      EXHF   =      2077.13752718
  -V(xc)+E(xc)   XCENC  =      1535.49911279
  PAW double counting   =     64264.08142202   -63717.31347618
  entropy T*S    EENTRO =        -0.02697432
  eigenvalues    EBANDS =     -4586.55525697
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.19350562 eV

  energy without entropy =    -1000.16653130  energy(sigma->0) =    -1000.18001846
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2873: real time      0.2932
    SETDIJ:  cpu time      3.7867: real time      3.7888
     EDDAV:  cpu time     26.5881: real time     26.6067
       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     30.7441: real time     30.7707

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.1896994E+03  (-0.8065203E+03)
 number of electron     761.9999989 magnetization       0.0000001
 augmentation part        6.9238252 magnetization      -0.0212399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11410.68289556
  -exchange      EXHF   =      2066.86883071
  -V(xc)+E(xc)   XCENC  =      1536.64466176
  PAW double counting   =     64786.53275732   -64292.99143580
  entropy T*S    EENTRO =        -0.03808051
  eigenvalues    EBANDS =     -4688.64046195
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1189.89289832 eV

  energy without entropy =    -1189.85481781  energy(sigma->0) =    -1189.87385807
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2966
    SETDIJ:  cpu time      3.8335: real time      3.8356
     EDDAV:  cpu time     26.8521: real time     26.8718
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0791: real time      0.0796
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0628: real time     31.0860

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.4785520E+02  (-0.6280971E+03)
 number of electron     761.9999989 magnetization      -0.0000002
 augmentation part       -1.0909556 magnetization      -0.6159375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11458.20461034
  -exchange      EXHF   =      2018.03102926
  -V(xc)+E(xc)   XCENC  =      1528.70337961
  PAW double counting   =     64759.63908752   -64294.65323732
  entropy T*S    EENTRO =        -0.05079494
  eigenvalues    EBANDS =     -4507.91627936
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1142.03769984 eV

  energy without entropy =    -1141.98690491  energy(sigma->0) =    -1142.01230237
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2962
    SETDIJ:  cpu time      3.8221: real time      3.8241
     EDDAV:  cpu time     26.9857: real time     27.0048
       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     31.1693: real time     31.2061

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1365963E+03  (-0.1373567E+03)
 number of electron     761.9999988 magnetization      -0.0000000
 augmentation part      -12.9434104 magnetization      -0.8770027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11370.33802959
  -exchange      EXHF   =      2032.19782097
  -V(xc)+E(xc)   XCENC  =      1525.99855245
  PAW double counting   =     64644.01376727   -64141.92961751
  entropy T*S    EENTRO =        -0.01503196
  eigenvalues    EBANDS =     -4507.78259074
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.44140338 eV

  energy without entropy =    -1005.42637142  energy(sigma->0) =    -1005.43388740
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2963
    SETDIJ:  cpu time      3.7220: real time      3.7241
     EDDAV:  cpu time     27.2611: real time     27.2800
       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     31.3439: real time     31.3808

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.1402136E+00  (-0.5342613E+02)
 number of electron     761.9999990 magnetization       0.0000001
 augmentation part       -4.7927787 magnetization      -0.0930491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11364.44302304
  -exchange      EXHF   =      2084.59252630
  -V(xc)+E(xc)   XCENC  =      1534.03731190
  PAW double counting   =     64642.08407678   -64094.79749096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4619.46874372
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.58161702 eV

  energy without entropy =    -1005.58161702  energy(sigma->0) =    -1005.58161702
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2978
    SETDIJ:  cpu time      3.7748: real time      3.7768
     EDDAV:  cpu time     26.7017: real time     26.7221
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0811: real time      0.0811
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8396: real time     30.8802

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.2206839E+03  (-0.8922357E+03)
 number of electron     761.9999991 magnetization       0.0000003
 augmentation part        8.9236648 magnetization      -0.4465452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11422.47136436
  -exchange      EXHF   =      2073.18462196
  -V(xc)+E(xc)   XCENC  =      1537.09125000
  PAW double counting   =     65090.00576318   -64601.62406376
  entropy T*S    EENTRO =        -0.04748293
  eigenvalues    EBANDS =     -4714.81797969
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1226.26552989 eV

  energy without entropy =    -1226.21804696  energy(sigma->0) =    -1226.24178842
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2958
    SETDIJ:  cpu time      3.8419: real time      3.8440
     EDDAV:  cpu time     26.9079: real time     26.9267
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0802: real time      0.0802
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1282: real time     31.1492

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.1128217E+03  (-0.6266683E+03)
 number of electron     761.9999990 magnetization      -0.0000005
 augmentation part        0.5909745 magnetization       0.3539506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11474.51389958
  -exchange      EXHF   =      2012.69627860
  -V(xc)+E(xc)   XCENC  =      1528.03006777
  PAW double counting   =     64828.67697933   -64371.38154444
  entropy T*S    EENTRO =        -0.06275601
  eigenvalues    EBANDS =     -4449.30272978
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1113.44387841 eV

  energy without entropy =    -1113.38112239  energy(sigma->0) =    -1113.41250040
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2957
    SETDIJ:  cpu time      3.8214: real time      3.8233
     EDDAV:  cpu time     27.4560: real time     27.4742
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.6543: real time     31.6748

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.9108025E+02  (-0.2574022E+03)
 number of electron     761.9999988 magnetization       0.0000000
 augmentation part       -9.1792337 magnetization      -0.0255056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11403.12372818
  -exchange      EXHF   =      2032.23711543
  -V(xc)+E(xc)   XCENC  =      1525.97834170
  PAW double counting   =     64630.60853112   -64136.47619663
  entropy T*S    EENTRO =        -0.01831393
  eigenvalues    EBANDS =     -4483.98310590
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1022.36363068 eV

  energy without entropy =    -1022.34531675  energy(sigma->0) =    -1022.35447371
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2973
    SETDIJ:  cpu time      3.8519: real time      3.8539
     EDDAV:  cpu time     26.9459: real time     26.9647
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.1601: real time     31.1968

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) : 0.4693804E+02  (-0.6782365E+02)
 number of electron     761.9999987 magnetization      -0.0000002
 augmentation part      -11.8287524 magnetization      -0.0143400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11372.60720239
  -exchange      EXHF   =      2078.26523198
  -V(xc)+E(xc)   XCENC  =      1533.88587923
  PAW double counting   =     64585.90920335   -64054.88666717
  entropy T*S    EENTRO =        -0.01267147
  eigenvalues    EBANDS =     -4558.39308932
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -975.42559007 eV

  energy without entropy =     -975.41291860  energy(sigma->0) =     -975.41925434
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2969: real time      0.2970
    SETDIJ:  cpu time      3.7174: real time      3.7193
     EDDAV:  cpu time     27.7221: real time     27.7409
       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     31.8174: real time     31.8381

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.2957146E+01  (-0.3901518E+02)
 number of electron     761.9999987 magnetization      -0.0000003
 augmentation part       -9.5796224 magnetization       0.1062060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11371.00590258
  -exchange      EXHF   =      2080.20439168
  -V(xc)+E(xc)   XCENC  =      1537.65781063
  PAW double counting   =     64309.66159031   -63751.80739132
  entropy T*S    EENTRO =        -0.03740440
  eigenvalues    EBANDS =     -4589.55526438
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -972.46844434 eV

  energy without entropy =     -972.43103995  energy(sigma->0) =     -972.44974215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2957
    SETDIJ:  cpu time      3.7969: real time      3.7987
     EDDAV:  cpu time     27.0695: real time     27.0887
       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     31.2256: real time     31.2640

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.9486261E+01  (-0.7125436E+02)
 number of electron     761.9999989 magnetization      -0.0000003
 augmentation part       -5.8398122 magnetization       0.0486155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11300.32410492
  -exchange      EXHF   =      2046.65366707
  -V(xc)+E(xc)   XCENC  =      1532.02445368
  PAW double counting   =     64114.38077905   -63556.82390383
  entropy T*S    EENTRO =        -0.00595243
  eigenvalues    EBANDS =     -4630.27336997
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -981.95470562 eV

  energy without entropy =     -981.94875319  energy(sigma->0) =     -981.95172940
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2951
    SETDIJ:  cpu time      3.8527: real time      3.8547
     EDDAV:  cpu time     26.5857: real time     26.6053
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0963: real time      0.0963
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.8172: real time     30.8542

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.8832759E+02  (-0.4477024E+03)
 number of electron     761.9999989 magnetization       0.0000004
 augmentation part       -0.6259341 magnetization      -0.8460386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11271.39999649
  -exchange      EXHF   =      2044.92377519
  -V(xc)+E(xc)   XCENC  =      1529.34045557
  PAW double counting   =     64364.11404146   -63839.56107682
  entropy T*S    EENTRO =        -0.10442519
  eigenvalues    EBANDS =     -4710.00879390
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1070.28229445 eV

  energy without entropy =    -1070.17786926  energy(sigma->0) =    -1070.23008186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2962: real time      0.2963
    SETDIJ:  cpu time      3.8238: real time      3.8258
     EDDAV:  cpu time     27.6917: real time     27.7116
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.8931: real time     31.9150

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.6615134E+01  (-0.3490527E+03)
 number of electron     761.9999987 magnetization      -0.0000003
 augmentation part       -6.2391908 magnetization      -0.0439467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11335.82654661
  -exchange      EXHF   =      2037.82966935
  -V(xc)+E(xc)   XCENC  =      1529.56466982
  PAW double counting   =     64338.36679698   -63815.38287203
  entropy T*S    EENTRO =        -0.01747218
  eigenvalues    EBANDS =     -4630.61513149
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1063.66716043 eV

  energy without entropy =    -1063.64968825  energy(sigma->0) =    -1063.65842434
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2952
    SETDIJ:  cpu time      3.7694: real time      3.7713
     EDDAV:  cpu time     27.3050: real time     27.3227
       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     31.4358: real time     31.4711

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.8037807E+02  (-0.1046518E+03)
 number of electron     761.9999986 magnetization       0.0000001
 augmentation part      -12.2990304 magnetization       0.0654443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11369.61002691
  -exchange      EXHF   =      2067.51551033
  -V(xc)+E(xc)   XCENC  =      1532.16604131
  PAW double counting   =     64260.87927015   -63715.15401813
  entropy T*S    EENTRO =        -0.03114883
  eigenvalues    EBANDS =     -4571.46844561
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -983.28909196 eV

  energy without entropy =     -983.25794314  energy(sigma->0) =     -983.27351755
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2962
    SETDIJ:  cpu time      3.7217: real time      3.7230
     EDDAV:  cpu time     27.1720: real time     27.1918
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.2691: real time     31.2909

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.8143690E+01  (-0.2439682E+02)
 number of electron     761.9999986 magnetization      -0.0000003
 augmentation part      -11.7149095 magnetization       0.2289908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11376.36411748
  -exchange      EXHF   =      2079.41613391
  -V(xc)+E(xc)   XCENC  =      1536.66331159
  PAW double counting   =     64092.03036274   -63525.30544985
  entropy T*S    EENTRO =        -0.02454416
  eigenvalues    EBANDS =     -4593.97482470
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -975.14540222 eV

  energy without entropy =     -975.12085806  energy(sigma->0) =     -975.13313014
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2961
    SETDIJ:  cpu time      3.7240: real time      3.7258
     EDDAV:  cpu time     27.6154: real time     27.6348
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0801: real time      0.0801
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.6999: real time     31.7390

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.2102288E-01  (-0.2689223E+02)
 number of electron     761.9999987 magnetization      -0.0000001
 augmentation part      -11.4851719 magnetization      -0.6004892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11307.12768238
  -exchange      EXHF   =      2059.90707641
  -V(xc)+E(xc)   XCENC  =      1534.27861232
  PAW double counting   =     63877.95982584   -63306.22467508
  entropy T*S    EENTRO =        -0.03294173
  eigenvalues    EBANDS =     -4646.29832043
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -975.12437934 eV

  energy without entropy =     -975.09143761  energy(sigma->0) =     -975.10790847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2954
    SETDIJ:  cpu time      3.7261: real time      3.7275
     EDDAV:  cpu time     27.3965: real time     27.4154
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0942: real time      0.0942
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4995: real time     31.5351

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.4028737E+01  (-0.4010377E+02)
 number of electron     761.9999987 magnetization      -0.0000004
 augmentation part      -12.1690130 magnetization      -0.5069145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11277.07636977
  -exchange      EXHF   =      2057.38649468
  -V(xc)+E(xc)   XCENC  =      1532.26923621
  PAW double counting   =     63798.04570607   -63225.02949867
  entropy T*S    EENTRO =        -0.01646201
  eigenvalues    EBANDS =     -4669.08847407
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -971.09564185 eV

  energy without entropy =     -971.07917984  energy(sigma->0) =     -971.08741084
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2829: real time      0.2958
    SETDIJ:  cpu time      3.7249: real time      3.7266
     EDDAV:  cpu time     27.5240: real time     27.5423
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     31.5332: real time     31.5661

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.1007790E+02  (-0.2579157E+02)
 number of electron     761.9999987 magnetization      -0.0000004
 augmentation part      -12.1690130 magnetization      -0.5069145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54481.69923228
  -Hartree energ DENC   =    -11273.55101134
  -exchange      EXHF   =      2060.75956315
  -V(xc)+E(xc)   XCENC  =      1531.75279768
  PAW double counting   =     63786.35917979   -63207.82493418
  entropy T*S    EENTRO =        -0.00417196
  eigenvalues    EBANDS =     -4691.07868619
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -981.17353734 eV

  energy without entropy =     -981.16936538  energy(sigma->0) =     -981.17145136
  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 -72.6308       2 -64.1317       3 -72.9873       4 -73.0361       5 -73.0823
       6 -72.9718       7 -73.9321       8 -72.8960       9 -72.4376      10 -73.7391
      11 -74.1427      12 -74.0618      13 -73.2818      14 -74.1495      15 -73.4998
      16 -72.5564      17 -77.3831      18 -73.6012      19 -73.1851      20 -72.3927
      21 -65.7234      22 -73.4749      23 -71.4204      24 -73.2486      25 -72.5911
      26 -73.1853      27 -73.1651      28 -72.9463      29 -74.0431      30 -73.9818
      31 -73.4891      32 -73.0102      33 -59.0287      34 -61.3257      35 -60.9045
      36 -61.6981      37 -60.1202      38 -62.4720      39 -62.1443      40 -61.9051
      41 -60.9481      42 -61.5210      43 -62.3092      44 -61.1689      45 -61.6750
      46 -63.3058      47 -61.7197      48 -61.9244      49 -62.1468      50 -61.5824
      51 -61.4840      52 -61.7936      53 -61.2330      54 -61.0941      55 -61.7513
      56 -61.3903      57 -62.3518      58 -60.9680      59 -61.2366      60 -61.1250
      61 -60.5305      62 -60.8504      63 -60.6105      64 -60.6800      65 -61.4183
      66 -61.5227      67 -61.2226      68 -60.9111      69 -61.4323      70 -60.2650
      71 -63.6962      72 -66.3318      73 -60.2601      74 -62.4568      75 -60.7182
      76 -61.1801      77 -61.5732      78 -60.7338      79 -61.5347      80 -61.8204
      81 -62.2437      82 -61.6346      83 -63.2825      84 -61.9437      85 -62.0576
      86 -62.1255      87 -61.2035      88 -61.5790      89 -60.7546      90 -61.2691
      91 -61.4083      92 -62.2480      93 -61.4942      94 -61.1593      95 -60.7947



 E-fermi :   6.5772     XC(G=0):  -9.3587     alpha+bet :-16.8580

 Fermi energy:         6.6766723301

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.6976      1.00000
      2     -32.5988      1.00000
      3     -31.0487      1.00000
      4     -30.9215      1.00000
      5     -30.8753      1.00000
      6     -30.7321      1.00000
      7     -30.6388      1.00000
      8     -30.6343      1.00000
      9     -30.4907      1.00000
     10     -30.4438      1.00000
     11     -30.3089      1.00000
     12     -30.2853      1.00000
     13     -30.2580      1.00000
     14     -30.2038      1.00000
     15     -30.1819      1.00000
     16     -30.1772      1.00000
     17     -30.0044      1.00000
     18     -29.9784      1.00000
     19     -29.9455      1.00000
     20     -29.9097      1.00000
     21     -29.8782      1.00000
     22     -29.8493      1.00000
     23     -29.8273      1.00000
     24     -29.8227      1.00000
     25     -29.7963      1.00000
     26     -29.7868      1.00000
     27     -29.5756      1.00000
     28     -29.5573      1.00000
     29     -29.4969      1.00000
     30     -29.0724      1.00000
     31     -25.9414      1.00000
     32     -24.4237      1.00000
     33     -21.4111      1.00000
     34     -17.6225      1.00000
     35     -17.5142      1.00000
     36     -17.1453      1.00000
     37     -16.6888      1.00000
     38     -16.5792      1.00000
     39     -16.4563      1.00000
     40     -16.3022      1.00000
     41     -16.2328      1.00000
     42     -16.1884      1.00000
     43     -16.0872      1.00000
     44     -16.0189      1.00000
     45     -15.9884      1.00000
     46     -15.9510      1.00000
     47     -15.8694      1.00000
     48     -15.8277      1.00000
     49     -15.7458      1.00000
     50     -15.6904      1.00000
     51     -15.6467      1.00000
     52     -15.6218      1.00000
     53     -15.5943      1.00000
     54     -15.5398      1.00000
     55     -15.4607      1.00000
     56     -15.4067      1.00000
     57     -15.3667      1.00000
     58     -15.3168      1.00000
     59     -15.2835      1.00000
     60     -15.2231      1.00000
     61     -15.1937      1.00000
     62     -15.1288      1.00000
     63     -15.1033      1.00000
     64     -15.0726      1.00000
     65     -15.0390      1.00000
     66     -14.9806      1.00000
     67     -14.9389      1.00000
     68     -14.8492      1.00000
     69     -14.7577      1.00000
     70     -14.7301      1.00000
     71     -14.6350      1.00000
     72     -14.5726      1.00000
     73     -14.5242      1.00000
     74     -14.4672      1.00000
     75     -14.3995      1.00000
     76     -14.2863      1.00000
     77     -14.2441      1.00000
     78     -14.1407      1.00000
     79     -14.1207      1.00000
     80     -14.0484      1.00000
     81     -13.9488      1.00000
     82     -13.7981      1.00000
     83     -13.7577      1.00000
     84     -13.6954      1.00000
     85     -13.5353      1.00000
     86     -13.4205      1.00000
     87     -13.4058      1.00000
     88     -13.3103      1.00000
     89     -13.2702      1.00000
     90     -13.2300      1.00000
     91     -13.0983      1.00000
     92     -13.0036      1.00000
     93     -12.9521      1.00000
     94     -12.9180      1.00000
     95     -12.8381      1.00000
     96     -12.7262      1.00000
     97     -12.5845      1.00000
     98     -12.4706      1.00000
     99     -12.3400      1.00000
    100     -12.3063      1.00000
    101     -12.2215      1.00000
    102     -12.1868      1.00000
    103     -12.1417      1.00000
    104     -12.1113      1.00000
    105     -12.0616      1.00000
    106     -12.0431      1.00000
    107     -11.9868      1.00000
    108     -11.9612      1.00000
    109     -11.9342      1.00000
    110     -11.8920      1.00000
    111     -11.8293      1.00000
    112     -11.8020      1.00000
    113     -11.7858      1.00000
    114     -11.7298      1.00000
    115     -11.6887      1.00000
    116     -11.6457      1.00000
    117     -11.6267      1.00000
    118     -11.6020      1.00000
    119     -11.6009      1.00000
    120     -11.5515      1.00000
    121     -11.5286      1.00000
    122     -11.5188      1.00000
    123     -11.4915      1.00000
    124     -11.4807      1.00000
    125     -11.4261      1.00000
    126     -11.3938      1.00000
    127     -11.3566      1.00000
    128     -11.3530      1.00000
    129     -11.3213      1.00000
    130     -11.2675      1.00000
    131     -11.2217      1.00000
    132     -11.1900      1.00000
    133     -11.1442      1.00000
    134     -11.0722      1.00000
    135     -11.0665      1.00000
    136     -10.9424      1.00000
    137     -10.9049      1.00000
    138     -10.7646      1.00000
    139     -10.5915      1.00000
    140     -10.4178      1.00000
    141     -10.3950      1.00000
    142     -10.3602      1.00000
    143     -10.2792      1.00000
    144     -10.2404      1.00000
    145     -10.1650      1.00000
    146     -10.1095      1.00000
    147     -10.0540      1.00000
    148      -9.9667      1.00000
    149      -9.9102      1.00000
    150      -9.8887      1.00000
    151      -9.8278      1.00000
    152      -9.7062      1.00000
    153      -9.6939      1.00000
    154      -9.6304      1.00000
    155      -9.6083      1.00000
    156      -9.5669      1.00000
    157      -9.5407      1.00000
    158      -9.5071      1.00000
    159      -9.4491      1.00000
    160      -9.3656      1.00000
    161      -9.3122      1.00000
    162      -9.2696      1.00000
    163      -9.2150      1.00000
    164      -9.1349      1.00000
    165      -9.0559      1.00000
    166      -9.0376      1.00000
    167      -8.9665      1.00000
    168      -8.8818      1.00000
    169      -8.8700      1.00000
    170      -8.8367      1.00000
    171      -8.7872      1.00000
    172      -8.7361      1.00000
    173      -8.6555      1.00000
    174      -8.5839      1.00000
    175      -8.5657      1.00000
    176      -8.5112      1.00000
    177      -8.4608      1.00000
    178      -8.3969      1.00000
    179      -8.2465      1.00000
    180      -8.0678      1.00000
    181      -8.0500      1.00000
    182      -7.9301      1.00000
    183      -7.8059      1.00000
    184      -7.6979      1.00000
    185      -7.4727      1.00000
    186      -7.4431      1.00000
    187      -7.2977      1.00000
    188      -7.1323      1.00000
    189      -6.4667      1.00000
    190      -6.3997      1.00000
    191      -6.2213      1.00000
    192      -2.4769      1.00000
    193      -2.1826      1.00000
    194      -1.0409      1.00000
    195      -0.2113      1.00000
    196      -0.1279      1.00000
    197      -0.0748      1.00000
    198       0.0199      1.00000
    199       0.0894      1.00000
    200       0.2034      1.00000
    201       0.2813      1.00000
    202       0.3895      1.00000
    203       0.4554      1.00000
    204       0.5056      1.00000
    205       0.5943      1.00000
    206       0.6246      1.00000
    207       0.7005      1.00000
    208       0.7162      1.00000
    209       0.7663      1.00000
    210       0.8264      1.00000
    211       0.8463      1.00000
    212       0.8811      1.00000
    213       0.9045      1.00000
    214       0.9209      1.00000
    215       0.9654      1.00000
    216       0.9831      1.00000
    217       1.0115      1.00000
    218       1.0369      1.00000
    219       1.0414      1.00000
    220       1.0670      1.00000
    221       1.1385      1.00000
    222       1.1593      1.00000
    223       1.1776      1.00000
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    236       1.5390      1.00000
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    239       1.5920      1.00000
    240       1.6253      1.00000
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    242       1.6577      1.00000
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    245       1.7564      1.00000
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    280       2.7159      1.00000
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    362       4.8617      1.00000
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    364       4.9241      1.00000
    365       4.9371      1.00000
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    368       5.0635      1.00000
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    381       6.6074      0.97501
    382       6.7460      0.02493
    383       6.8128      0.00006
    384       7.0372      0.00000
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    387       7.6447      0.00000
    388       8.2849      0.00000
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    390       8.3301      0.00000
    391       8.3400      0.00000
    392       8.3624      0.00000
    393       8.3746      0.00000
    394       8.4178      0.00000
    395       8.4279      0.00000
    396       8.4379      0.00000
    397       8.4527      0.00000
    398       8.4646      0.00000
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    400       8.4942      0.00000
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    418       8.7371      0.00000
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    450       9.2789      0.00000
    451       9.2952      0.00000
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    454       9.3519      0.00000
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    463       9.9099      0.00000
    464       9.9707      0.00000
 Fermi energy:         6.5771640501

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.7034      1.00000
      2     -32.6134      1.00000
      3     -31.0448      1.00000
      4     -30.9223      1.00000
      5     -30.8676      1.00000
      6     -30.7253      1.00000
      7     -30.6486      1.00000
      8     -30.6258      1.00000
      9     -30.4836      1.00000
     10     -30.4412      1.00000
     11     -30.3063      1.00000
     12     -30.2852      1.00000
     13     -30.2555      1.00000
     14     -30.2007      1.00000
     15     -30.1794      1.00000
     16     -30.1599      1.00000
     17     -30.0015      1.00000
     18     -29.9769      1.00000
     19     -29.9469      1.00000
     20     -29.9095      1.00000
     21     -29.8706      1.00000
     22     -29.8539      1.00000
     23     -29.8259      1.00000
     24     -29.8226      1.00000
     25     -29.7940      1.00000
     26     -29.7903      1.00000
     27     -29.5604      1.00000
     28     -29.5567      1.00000
     29     -29.4962      1.00000
     30     -29.0720      1.00000
     31     -26.2133      1.00000
     32     -24.6338      1.00000
     33     -21.4125      1.00000
     34     -17.6213      1.00000
     35     -17.5062      1.00000
     36     -17.1437      1.00000
     37     -16.6849      1.00000
     38     -16.5676      1.00000
     39     -16.4529      1.00000
     40     -16.2959      1.00000
     41     -16.2287      1.00000
     42     -16.1804      1.00000
     43     -16.0826      1.00000
     44     -16.0145      1.00000
     45     -15.9832      1.00000
     46     -15.9487      1.00000
     47     -15.8649      1.00000
     48     -15.8192      1.00000
     49     -15.7429      1.00000
     50     -15.6964      1.00000
     51     -15.6438      1.00000
     52     -15.6141      1.00000
     53     -15.5891      1.00000
     54     -15.5366      1.00000
     55     -15.4491      1.00000
     56     -15.4145      1.00000
     57     -15.3575      1.00000
     58     -15.3029      1.00000
     59     -15.2790      1.00000
     60     -15.1980      1.00000
     61     -15.1857      1.00000
     62     -15.1235      1.00000
     63     -15.0930      1.00000
     64     -15.0648      1.00000
     65     -15.0315      1.00000
     66     -14.9354      1.00000
     67     -14.8935      1.00000
     68     -14.8174      1.00000
     69     -14.7506      1.00000
     70     -14.6850      1.00000
     71     -14.6110      1.00000
     72     -14.5667      1.00000
     73     -14.4465      1.00000
     74     -14.3977      1.00000
     75     -14.3862      1.00000
     76     -14.2767      1.00000
     77     -14.2281      1.00000
     78     -14.1347      1.00000
     79     -14.0906      1.00000
     80     -14.0241      1.00000
     81     -13.9312      1.00000
     82     -13.7824      1.00000
     83     -13.7549      1.00000
     84     -13.6588      1.00000
     85     -13.5316      1.00000
     86     -13.3985      1.00000
     87     -13.3631      1.00000
     88     -13.2979      1.00000
     89     -13.2668      1.00000
     90     -13.1726      1.00000
     91     -12.9989      1.00000
     92     -12.9486      1.00000
     93     -12.9400      1.00000
     94     -12.8627      1.00000
     95     -12.8097      1.00000
     96     -12.6410      1.00000
     97     -12.5839      1.00000
     98     -12.4633      1.00000
     99     -12.3325      1.00000
    100     -12.2825      1.00000
    101     -12.2084      1.00000
    102     -12.1828      1.00000
    103     -12.1360      1.00000
    104     -12.1051      1.00000
    105     -12.0660      1.00000
    106     -12.0442      1.00000
    107     -11.9820      1.00000
    108     -11.9580      1.00000
    109     -11.9306      1.00000
    110     -11.8976      1.00000
    111     -11.8259      1.00000
    112     -11.8018      1.00000
    113     -11.7859      1.00000
    114     -11.7293      1.00000
    115     -11.6864      1.00000
    116     -11.6421      1.00000
    117     -11.6239      1.00000
    118     -11.5991      1.00000
    119     -11.5957      1.00000
    120     -11.5466      1.00000
    121     -11.5186      1.00000
    122     -11.5164      1.00000
    123     -11.4889      1.00000
    124     -11.4771      1.00000
    125     -11.4208      1.00000
    126     -11.3845      1.00000
    127     -11.3546      1.00000
    128     -11.3460      1.00000
    129     -11.3211      1.00000
    130     -11.2658      1.00000
    131     -11.2197      1.00000
    132     -11.1814      1.00000
    133     -11.1342      1.00000
    134     -11.0681      1.00000
    135     -11.0264      1.00000
    136     -10.9377      1.00000
    137     -10.9011      1.00000
    138     -10.7621      1.00000
    139     -10.5891      1.00000
    140     -10.4190      1.00000
    141     -10.3897      1.00000
    142     -10.3519      1.00000
    143     -10.2790      1.00000
    144     -10.2368      1.00000
    145     -10.1502      1.00000
    146     -10.0990      1.00000
    147     -10.0352      1.00000
    148      -9.9612      1.00000
    149      -9.8994      1.00000
    150      -9.8743      1.00000
    151      -9.8349      1.00000
    152      -9.7173      1.00000
    153      -9.6607      1.00000
    154      -9.6300      1.00000
    155      -9.6089      1.00000
    156      -9.5619      1.00000
    157      -9.4983      1.00000
    158      -9.4820      1.00000
    159      -9.4441      1.00000
    160      -9.3657      1.00000
    161      -9.3246      1.00000
    162      -9.2629      1.00000
    163      -9.1987      1.00000
    164      -9.1353      1.00000
    165      -9.0593      1.00000
    166      -9.0319      1.00000
    167      -8.9577      1.00000
    168      -8.8776      1.00000
    169      -8.8664      1.00000
    170      -8.8449      1.00000
    171      -8.7933      1.00000
    172      -8.7307      1.00000
    173      -8.6569      1.00000
    174      -8.5838      1.00000
    175      -8.5626      1.00000
    176      -8.5183      1.00000
    177      -8.4536      1.00000
    178      -8.4097      1.00000
    179      -8.2468      1.00000
    180      -8.0872      1.00000
    181      -8.0642      1.00000
    182      -7.9995      1.00000
    183      -7.8530      1.00000
    184      -7.7432      1.00000
    185      -7.5086      1.00000
    186      -7.4934      1.00000
    187      -7.2999      1.00000
    188      -7.1762      1.00000
    189      -6.6381      1.00000
    190      -6.5505      1.00000
    191      -6.3979      1.00000
    192      -2.4625      1.00000
    193      -2.1691      1.00000
    194      -1.0408      1.00000
    195      -0.1983      1.00000
    196      -0.1153      1.00000
    197      -0.0658      1.00000
    198       0.0482      1.00000
    199       0.1282      1.00000
    200       0.2125      1.00000
    201       0.2888      1.00000
    202       0.4069      1.00000
    203       0.4866      1.00000
    204       0.5090      1.00000
    205       0.6060      1.00000
    206       0.6493      1.00000
    207       0.7144      1.00000
    208       0.7339      1.00000
    209       0.7725      1.00000
    210       0.8484      1.00000
    211       0.8860      1.00000
    212       0.9104      1.00000
    213       0.9237      1.00000
    214       0.9476      1.00000
    215       0.9654      1.00000
    216       1.0267      1.00000
    217       1.0303      1.00000
    218       1.0520      1.00000
    219       1.0780      1.00000
    220       1.0853      1.00000
    221       1.1502      1.00000
    222       1.1794      1.00000
    223       1.2044      1.00000
    224       1.2382      1.00000
    225       1.2573      1.00000
    226       1.3165      1.00000
    227       1.3292      1.00000
    228       1.3423      1.00000
    229       1.3817      1.00000
    230       1.4102      1.00000
    231       1.4407      1.00000
    232       1.4874      1.00000
    233       1.4993      1.00000
    234       1.5223      1.00000
    235       1.5358      1.00000
    236       1.5455      1.00000
    237       1.5703      1.00000
    238       1.5974      1.00000
    239       1.6301      1.00000
    240       1.6490      1.00000
    241       1.6647      1.00000
    242       1.6835      1.00000
    243       1.7312      1.00000
    244       1.7661      1.00000
    245       1.7866      1.00000
    246       1.8347      1.00000
    247       1.8391      1.00000
    248       1.8649      1.00000
    249       1.9162      1.00000
    250       1.9451      1.00000
    251       1.9661      1.00000
    252       1.9732      1.00000
    253       2.0052      1.00000
    254       2.0398      1.00000
    255       2.0838      1.00000
    256       2.0924      1.00000
    257       2.1091      1.00000
    258       2.1269      1.00000
    259       2.1921      1.00000
    260       2.2131      1.00000
    261       2.2395      1.00000
    262       2.2810      1.00000
    263       2.2992      1.00000
    264       2.3065      1.00000
    265       2.3369      1.00000
    266       2.3799      1.00000
    267       2.3965      1.00000
    268       2.4063      1.00000
    269       2.4406      1.00000
    270       2.4526      1.00000
    271       2.4843      1.00000
    272       2.5133      1.00000
    273       2.5358      1.00000
    274       2.5758      1.00000
    275       2.6003      1.00000
    276       2.6303      1.00000
    277       2.6498      1.00000
    278       2.6774      1.00000
    279       2.6926      1.00000
    280       2.7278      1.00000
    281       2.7659      1.00000
    282       2.7744      1.00000
    283       2.8161      1.00000
    284       2.8276      1.00000
    285       2.8752      1.00000
    286       2.8853      1.00000
    287       2.9353      1.00000
    288       2.9558      1.00000
    289       2.9730      1.00000
    290       2.9965      1.00000
    291       3.0121      1.00000
    292       3.0630      1.00000
    293       3.0726      1.00000
    294       3.0958      1.00000
    295       3.1158      1.00000
    296       3.1626      1.00000
    297       3.1697      1.00000
    298       3.2189      1.00000
    299       3.2302      1.00000
    300       3.2484      1.00000
    301       3.2877      1.00000
    302       3.3226      1.00000
    303       3.3299      1.00000
    304       3.3436      1.00000
    305       3.3564      1.00000
    306       3.4029      1.00000
    307       3.4299      1.00000
    308       3.4444      1.00000
    309       3.4651      1.00000
    310       3.4801      1.00000
    311       3.4907      1.00000
    312       3.5222      1.00000
    313       3.5785      1.00000
    314       3.5951      1.00000
    315       3.6037      1.00000
    316       3.6315      1.00000
    317       3.6447      1.00000
    318       3.6661      1.00000
    319       3.7014      1.00000
    320       3.7291      1.00000
    321       3.7602      1.00000
    322       3.7669      1.00000
    323       3.7818      1.00000
    324       3.8122      1.00000
    325       3.8374      1.00000
    326       3.8541      1.00000
    327       3.8572      1.00000
    328       3.8822      1.00000
    329       3.9031      1.00000
    330       3.9266      1.00000
    331       3.9644      1.00000
    332       4.0061      1.00000
    333       4.0414      1.00000
    334       4.0675      1.00000
    335       4.0691      1.00000
    336       4.1169      1.00000
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    338       4.1772      1.00000
    339       4.1914      1.00000
    340       4.2508      1.00000
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    344       4.3617      1.00000
    345       4.3681      1.00000
    346       4.4077      1.00000
    347       4.4210      1.00000
    348       4.4463      1.00000
    349       4.4843      1.00000
    350       4.5206      1.00000
    351       4.5514      1.00000
    352       4.6012      1.00000
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    354       4.6445      1.00000
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    356       4.7101      1.00000
    357       4.7381      1.00000
    358       4.7811      1.00000
    359       4.7943      1.00000
    360       4.8387      1.00000
    361       4.8965      1.00000
    362       4.9018      1.00000
    363       4.9441      1.00000
    364       4.9667      1.00000
    365       4.9945      1.00000
    366       5.0041      1.00000
    367       5.0823      1.00000
    368       5.1246      1.00000
    369       5.1497      1.00000
    370       5.1962      1.00000
    371       5.2232      1.00000
    372       5.2565      1.00000
    373       5.3649      1.00000
    374       5.4091      1.00000
    375       5.4360      1.00000
    376       5.4638      1.00000
    377       5.6643      1.00000
    378       6.1021      1.00000
    379       6.1608      1.00000
    380       6.3316      1.00000
    381       6.4483      0.99987
    382       6.7061      0.00013
    383       6.7551      0.00000
    384       6.9928      0.00000
    385       7.1699      0.00000
    386       7.2703      0.00000
    387       7.7598      0.00000
    388       8.1636      0.00000
    389       8.2633      0.00000
    390       8.2977      0.00000
    391       8.3163      0.00000
    392       8.3410      0.00000
    393       8.3660      0.00000
    394       8.3916      0.00000
    395       8.3999      0.00000
    396       8.4237      0.00000
    397       8.4349      0.00000
    398       8.4553      0.00000
    399       8.4636      0.00000
    400       8.4797      0.00000
    401       8.4980      0.00000
    402       8.5098      0.00000
    403       8.5131      0.00000
    404       8.5306      0.00000
    405       8.5469      0.00000
    406       8.5584      0.00000
    407       8.5691      0.00000
    408       8.5739      0.00000
    409       8.5917      0.00000
    410       8.6049      0.00000
    411       8.6119      0.00000
    412       8.6444      0.00000
    413       8.6591      0.00000
    414       8.6642      0.00000
    415       8.6765      0.00000
    416       8.6893      0.00000
    417       8.6940      0.00000
    418       8.7190      0.00000
    419       8.7265      0.00000
    420       8.7563      0.00000
    421       8.7809      0.00000
    422       8.7996      0.00000
    423       8.8074      0.00000
    424       8.8355      0.00000
    425       8.8483      0.00000
    426       8.8653      0.00000
    427       8.8794      0.00000
    428       8.8946      0.00000
    429       8.9101      0.00000
    430       8.9361      0.00000
    431       8.9411      0.00000
    432       8.9609      0.00000
    433       8.9818      0.00000
    434       8.9879      0.00000
    435       9.0281      0.00000
    436       9.0354      0.00000
    437       9.0600      0.00000
    438       9.0815      0.00000
    439       9.0974      0.00000
    440       9.0986      0.00000
    441       9.1089      0.00000
    442       9.1289      0.00000
    443       9.1700      0.00000
    444       9.1769      0.00000
    445       9.2096      0.00000
    446       9.2228      0.00000
    447       9.2275      0.00000
    448       9.2374      0.00000
    449       9.2606      0.00000
    450       9.2752      0.00000
    451       9.2954      0.00000
    452       9.3102      0.00000
    453       9.3709      0.00000
    454       9.3819      0.00000
    455       9.4009      0.00000
    456       9.4235      0.00000
    457       9.4647      0.00000
    458       9.5018      0.00000
    459       9.5616      0.00000
    460       9.5738      0.00000
    461       9.6671      0.00000
    462       9.9008      0.00000
    463      10.3297      0.00000
    464      10.4865      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
 21.585 -16.145  -0.005  -0.066  -0.070   0.006   0.039   0.049
-16.145   7.934   0.001   0.034   0.033  -0.001  -0.025  -0.026
 -0.005   0.001  10.364   0.029   0.009  -5.255  -0.027  -0.008
 -0.066   0.034   0.029  10.382  -0.002  -0.027  -5.266   0.005
 -0.070   0.033   0.009  -0.002  10.378  -0.008   0.005  -5.263
  0.006  -0.001  -5.255  -0.027  -0.008  14.065   0.022   0.006
  0.039  -0.025  -0.027  -5.266   0.005   0.022  14.072  -0.004
  0.049  -0.026  -0.008   0.005  -5.263   0.006  -0.004  14.069
  0.005  -0.002  -0.020  -0.000  -0.001   0.011  -0.000   0.002
  0.016  -0.007  -0.021  -0.000  -0.000   0.008   0.002  -0.000
  0.004  -0.002   0.001  -0.021   0.011  -0.001   0.010  -0.006
 -0.001   0.000  -0.000  -0.021  -0.021  -0.000   0.011   0.008
  0.003  -0.002   0.002  -0.000  -0.020  -0.003   0.000   0.011
 -0.010   0.004   0.040   0.000   0.002  -0.023  -0.000  -0.003
 -0.035   0.014   0.039   0.002   0.000  -0.017  -0.004  -0.000
 -0.007   0.003  -0.003   0.041  -0.022   0.002  -0.020   0.013
  0.004  -0.001   0.000   0.041   0.040  -0.000  -0.024  -0.018
 -0.006   0.004  -0.005   0.000   0.039   0.005  -0.000  -0.023
 -0.003   0.001   0.007   0.001  -0.003   0.003  -0.001   0.003
 -0.021   0.009  -0.004   0.001   0.000   0.000   0.001   0.006
 -0.005   0.002   0.003  -0.000   0.001   0.003   0.009  -0.002
  0.001  -0.002   0.002  -0.017   0.003  -0.006   0.007  -0.001
 -0.007   0.003   0.001  -0.003   0.005  -0.002  -0.000  -0.000
  0.001  -0.001   0.003  -0.001  -0.004  -0.009   0.004   0.000
  0.005  -0.002  -0.002   0.000  -0.012  -0.003  -0.000   0.008
 -0.003   0.001   0.007   0.001  -0.003   0.003  -0.001   0.003
 -0.020   0.009  -0.004   0.001   0.000   0.000   0.001   0.006
 -0.005   0.002   0.003  -0.000   0.001   0.003   0.009  -0.002
  0.001  -0.002   0.002  -0.017   0.003  -0.006   0.007  -0.001
 -0.007   0.003   0.001  -0.003   0.005  -0.002  -0.000  -0.000
  0.001  -0.001   0.003  -0.001  -0.004  -0.008   0.004   0.000
  0.005  -0.002  -0.002   0.000  -0.012  -0.003  -0.000   0.008
 pseudopotential strength for first ion, spin component:           2
 21.585 -16.145  -0.004  -0.066  -0.070   0.006   0.039   0.049
-16.145   7.934   0.001   0.034   0.033  -0.001  -0.025  -0.026
 -0.004   0.001  10.364   0.028   0.009  -5.255  -0.027  -0.007
 -0.066   0.034   0.028  10.381  -0.002  -0.027  -5.265   0.005
 -0.070   0.033   0.009  -0.002  10.377  -0.007   0.005  -5.263
  0.006  -0.001  -5.255  -0.027  -0.007  14.064   0.022   0.005
  0.039  -0.025  -0.027  -5.265   0.005   0.022  14.071  -0.004
  0.049  -0.026  -0.007   0.005  -5.263   0.005  -0.004  14.069
  0.005  -0.002  -0.020  -0.000  -0.001   0.011  -0.000   0.002
  0.016  -0.007  -0.021  -0.000  -0.000   0.008   0.002  -0.000
  0.004  -0.002   0.001  -0.021   0.011  -0.001   0.010  -0.006
 -0.001   0.001  -0.000  -0.021  -0.021  -0.000   0.011   0.008
  0.003  -0.002   0.002  -0.000  -0.020  -0.003   0.000   0.011
 -0.010   0.004   0.040   0.000   0.002  -0.023  -0.000  -0.003
 -0.034   0.013   0.039   0.002   0.000  -0.017  -0.004  -0.000
 -0.007   0.003  -0.003   0.041  -0.022   0.002  -0.020   0.013
  0.004  -0.001   0.000   0.040   0.040  -0.000  -0.024  -0.018
 -0.006   0.004  -0.004   0.000   0.039   0.005  -0.000  -0.023
 -0.003   0.001   0.007   0.002  -0.003   0.002  -0.001   0.003
 -0.020   0.009  -0.004   0.000   0.001   0.000   0.001   0.006
 -0.005   0.002   0.003  -0.000   0.001   0.003   0.009  -0.001
  0.002  -0.002   0.002  -0.017   0.003  -0.006   0.007  -0.000
 -0.007   0.003   0.001  -0.003   0.005  -0.001  -0.000   0.000
  0.001  -0.001   0.003  -0.002  -0.004  -0.009   0.004   0.000
  0.005  -0.002  -0.002   0.000  -0.013  -0.002  -0.000   0.008
 -0.003   0.001   0.007   0.002  -0.003   0.002  -0.001   0.003
 -0.020   0.009  -0.004   0.000   0.001   0.000   0.001   0.005
 -0.005   0.002   0.003   0.000   0.001   0.003   0.009  -0.001
  0.002  -0.002   0.002  -0.017   0.003  -0.005   0.007  -0.000
 -0.007   0.003   0.001  -0.003   0.005  -0.001  -0.000   0.000
  0.001  -0.001   0.003  -0.002  -0.004  -0.009   0.004   0.000
  0.005  -0.002  -0.002   0.000  -0.012  -0.002  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           1
  1.918  -0.271  -0.001  -0.009  -0.010   0.001  -0.002  -0.002   0.001  -0.005   0.001   0.005  -0.005   0.001   0.004   0.001
 -0.271   0.972   0.009  -0.069  -0.070   0.002   0.017   0.023   0.063   0.211   0.046  -0.026   0.045   0.012   0.043   0.011
 -0.001   0.009   2.052   0.003  -0.001  -0.077  -0.005   0.000  -0.034  -0.040  -0.008  -0.047  -0.028   0.001   0.000   0.000
 -0.009  -0.069   0.003   2.057  -0.002  -0.005  -0.080   0.003  -0.051   0.001  -0.018  -0.046   0.005  -0.001   0.001   0.001
 -0.010  -0.070  -0.001  -0.002   2.060   0.000   0.003  -0.082  -0.003  -0.049   0.001  -0.024  -0.009  -0.001  -0.001   0.001
  0.001   0.002  -0.077  -0.005   0.000   0.019   0.004   0.001   0.021   0.017   0.003   0.034   0.007   0.004   0.003   0.000
 -0.002   0.017  -0.005  -0.080   0.003   0.004   0.022  -0.001   0.036   0.007   0.003   0.031  -0.002   0.007   0.001  -0.000
 -0.002   0.023   0.000   0.003  -0.082   0.001  -0.001   0.021   0.006   0.035   0.004   0.011   0.001   0.001   0.007   0.001
  0.001   0.063  -0.034  -0.051  -0.003   0.021   0.036   0.006   0.854  -0.003  -0.005   0.193  -0.057   0.172  -0.000  -0.001
 -0.005   0.211  -0.040   0.001  -0.049   0.017   0.007   0.035  -0.003   0.905   0.080   0.060  -0.014  -0.000   0.182   0.018
  0.001   0.046  -0.008  -0.018   0.001   0.003   0.003   0.004  -0.005   0.080   0.352   0.023   0.000  -0.001   0.018   0.065
  0.005  -0.026  -0.047  -0.046  -0.024   0.034   0.031   0.011   0.193   0.060   0.023   0.948  -0.008   0.040   0.011   0.003
 -0.005   0.045  -0.028   0.005  -0.009   0.007  -0.002   0.001  -0.057  -0.014   0.000  -0.008   0.335  -0.013  -0.005  -0.001
  0.001   0.012   0.001  -0.001  -0.001   0.004   0.007   0.001   0.172  -0.000  -0.001   0.040  -0.013   0.037   0.000  -0.000
  0.004   0.043   0.000   0.001  -0.001   0.003   0.001   0.007  -0.000   0.182   0.018   0.011  -0.005   0.000   0.039   0.004
  0.001   0.011   0.000   0.001   0.001   0.000  -0.000   0.001  -0.001   0.018   0.065   0.003  -0.001  -0.000   0.004   0.012
 -0.000  -0.004  -0.000   0.002   0.002   0.007   0.006   0.002   0.040   0.011   0.004   0.197  -0.003   0.009   0.003   0.001
 -0.001   0.011  -0.003   0.001   0.000   0.001  -0.000  -0.000  -0.013  -0.005  -0.001  -0.004   0.061  -0.003  -0.001  -0.000
  0.014  -0.185   0.276  -0.017  -0.037  -0.197  -0.048   0.017  -0.259  -0.149   0.028  -0.605  -0.190  -0.049  -0.022   0.006
 -0.023  -1.383  -0.057   0.001   0.065   0.004  -0.041  -0.145  -0.484  -1.013  -0.296  -0.303   0.021  -0.096  -0.217  -0.065
 -0.014  -0.143   0.163   0.153  -0.032  -0.165  -0.131  -0.001  -0.345  -0.189  -0.128  -0.798  -0.018  -0.072  -0.033  -0.019
 -0.002   0.324  -0.047  -0.337   0.048   0.063   0.234  -0.017   0.702   0.053  -0.092   0.318  -0.040   0.146   0.011  -0.018
 -0.014  -0.496  -0.029  -0.071   0.179  -0.003  -0.001  -0.181  -0.056  -0.790  -0.420  -0.081  -0.067  -0.016  -0.172  -0.079
 -0.014   0.107  -0.100   0.064  -0.068   0.029  -0.041   0.021   0.024  -0.091   0.008  -0.007  -0.214   0.004  -0.024   0.004
  0.010   0.380  -0.090  -0.006  -0.183   0.065   0.007   0.147  -0.133   0.679  -0.045   0.198  -0.140  -0.026   0.141  -0.004
 -0.014   0.200  -0.345  -0.003   0.044   0.222   0.057  -0.019   0.289   0.177  -0.029   0.661   0.211   0.054   0.026  -0.007
  0.016   1.505   0.065  -0.011  -0.107  -0.006   0.045   0.162   0.537   1.102   0.320   0.324  -0.023   0.105   0.234   0.070
  0.014   0.165  -0.221  -0.200   0.032   0.186   0.149   0.001   0.393   0.213   0.142   0.873   0.022   0.079   0.037   0.021
  0.004  -0.368   0.070   0.420  -0.060  -0.072  -0.263   0.021  -0.768  -0.058   0.105  -0.359   0.045  -0.158  -0.011   0.021
  0.012   0.550   0.028   0.077  -0.236   0.003   0.000   0.202   0.061   0.857   0.460   0.092   0.073   0.017   0.185   0.086
  0.015  -0.114   0.110  -0.074   0.077  -0.032   0.044  -0.023  -0.028   0.096  -0.007   0.007   0.240  -0.005   0.025  -0.004
 -0.008  -0.421   0.113   0.006   0.235  -0.073  -0.007  -0.165   0.144  -0.743   0.048  -0.223   0.153   0.028  -0.152   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  -0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.002   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.002  -0.002   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   0.001  -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   0.001   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  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   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   0.001  -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  -0.001   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  -0.000  -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   0.000  -0.000  -0.000   0.000  -0.000   0.000  -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
  0.001   0.000  -0.002   0.001   0.002  -0.000  -0.000  -0.001   0.001  -0.002   0.001   0.002  -0.002  -0.000  -0.000  -0.000
  0.001   0.007  -0.001   0.008  -0.004   0.001  -0.002   0.001   0.004  -0.002  -0.005  -0.005   0.001   0.001  -0.000  -0.000
  0.001   0.005   0.005   0.008   0.004  -0.001  -0.002  -0.001  -0.007  -0.001  -0.001  -0.004  -0.003  -0.001   0.000   0.000
 -0.001   0.004   0.001   0.003  -0.005   0.000  -0.002   0.001  -0.002  -0.003  -0.007  -0.008  -0.002  -0.000  -0.000  -0.001
  0.001   0.008   0.003   0.002  -0.001  -0.000  -0.000   0.000   0.002   0.001   0.001  -0.001   0.003  -0.000   0.000   0.000
 -0.000   0.005  -0.004  -0.002  -0.001   0.001   0.001   0.001   0.008  -0.001   0.004   0.002  -0.002   0.001  -0.000   0.001
 -0.001   0.001  -0.001  -0.001  -0.002   0.001  -0.000   0.001   0.003   0.001   0.001  -0.001   0.001   0.000   0.000   0.000
 -0.001  -0.002   0.002  -0.000  -0.002   0.000   0.000   0.001  -0.001   0.001  -0.002  -0.002   0.002   0.000  -0.000  -0.000
 -0.001  -0.008   0.001  -0.009   0.004  -0.001   0.002  -0.001  -0.005   0.003   0.006   0.005  -0.001  -0.001   0.001   0.001
 -0.001  -0.006  -0.005  -0.008  -0.004   0.001   0.002   0.001   0.007   0.001   0.001   0.005   0.004   0.001  -0.000  -0.000
  0.001  -0.003  -0.001  -0.003   0.005  -0.000   0.002  -0.001   0.002   0.002   0.007   0.008   0.002   0.000   0.000   0.001
 -0.001  -0.008  -0.004  -0.002   0.001   0.001   0.000  -0.000  -0.002  -0.000  -0.000   0.001  -0.003   0.000  -0.000  -0.000
  0.000  -0.005   0.004   0.001   0.001  -0.001  -0.000  -0.001  -0.008   0.001  -0.004  -0.001   0.001  -0.001   0.000  -0.001
  0.001  -0.001   0.000   0.001   0.002  -0.000  -0.000  -0.001  -0.003  -0.001  -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     -35.91     12.70
 species Ce NT=   1 L=   0     0.990    -0.088
 species Ce NT=   1 L=   1     0.969     0.004
 species Ce NT=   1 L=   2     0.726    -0.775
 species Ce NT=   1 L=   3     0.963     0.969
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.935



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.046   5.845   1.121   0.910   9.922
    2        2.237   5.776   0.568   0.247   8.828
    3        2.040   5.841   1.003   0.816   9.700
    4        2.038   5.838   1.046   0.833   9.756
    5        2.059   5.840   0.995   0.784   9.678
    6        2.039   5.845   1.046   0.813   9.743
    7        2.031   5.817   0.859   0.762   9.469
    8        2.040   5.833   1.068   0.872   9.814
    9        2.125   5.659   2.157   1.766  11.708
   10        2.064   5.822   0.969   0.794   9.649
   11        2.045   5.845   1.079   0.851   9.819
   12        2.115   5.809   1.001   0.812   9.737
   13        2.044   5.819   1.098   0.944   9.905
   14        2.052   5.832   0.910   0.747   9.540
   15        2.032   5.843   0.976   0.785   9.637
   16        2.050   5.833   1.113   0.866   9.861
   17        2.165   5.721   0.684   4.636  13.206
   18        2.045   5.826   0.995   0.769   9.636
   19        2.032   5.828   0.983   0.780   9.622
   20        2.106   5.766   1.140   0.873   9.886
   21        2.083   5.774   0.795   0.773   9.424
   22        2.042   5.831   0.998   0.781   9.651
   23        2.096   5.860   1.575   1.173  10.704
   24        2.042   5.835   1.100   0.950   9.925
   25        2.053   5.847   1.094   0.841   9.833
   26        2.038   5.829   1.065   0.809   9.741
   27        2.040   5.820   0.991   0.768   9.619
   28        2.046   5.843   1.116   0.871   9.876
   29        2.045   5.821   0.868   0.750   9.484
   30        2.053   5.830   0.966   0.803   9.651
   31        2.039   5.842   1.044   0.820   9.746
   32        2.042   5.841   1.078   0.877   9.838
   33        1.574   3.128   0.000   0.000   4.701
   34        1.594   3.499   0.000   0.000   5.092
   35        1.585   3.462   0.000   0.000   5.046
   36        1.581   3.511   0.000   0.000   5.093
   37        1.573   3.415   0.000   0.000   4.988
   38        1.601   3.544   0.000   0.000   5.144
   39        1.588   3.552   0.000   0.000   5.140
   40        1.594   3.394   0.000   0.000   4.988
   41        1.585   3.502   0.000   0.000   5.087
   42        1.589   3.571   0.000   0.000   5.160
   43        1.589   3.572   0.000   0.000   5.161
   44        1.579   3.413   0.000   0.000   4.992
   45        1.588   3.537   0.000   0.000   5.125
   46        1.607   3.591   0.000   0.000   5.197
   47        1.587   3.534   0.000   0.000   5.121
   48        1.590   3.522   0.000   0.000   5.112
   49        1.589   3.506   0.000   0.000   5.094
   50        1.587   3.508   0.000   0.000   5.095
   51        1.587   3.529   0.000   0.000   5.115
   52        1.598   3.540   0.000   0.000   5.138
   53        1.595   3.521   0.000   0.000   5.116
   54        1.595   3.523   0.000   0.000   5.118
   55        1.582   3.514   0.000   0.000   5.096
   56        1.587   3.539   0.000   0.000   5.126
   57        1.601   3.557   0.000   0.000   5.159
   58        1.590   3.544   0.000   0.000   5.134
   59        1.592   3.567   0.000   0.000   5.159
   60        1.581   3.359   0.000   0.000   4.939
   61        1.580   3.475   0.000   0.000   5.055
   62        1.588   3.563   0.000   0.000   5.151
   63        1.587   3.453   0.000   0.000   5.040
   64        1.590   3.535   0.000   0.000   5.125
   65        1.585   3.544   0.000   0.000   5.129
   66        1.585   3.491   0.000   0.000   5.076
   67        1.588   3.544   0.000   0.000   5.132
   68        1.593   3.220   0.000   0.000   4.813
   69        1.583   3.496   0.000   0.000   5.079
   70        1.580   3.462   0.000   0.000   5.042
   71        1.610   3.609   0.000   0.000   5.219
   72        1.672   3.803   0.000   0.000   5.475
   73        1.578   3.457   0.000   0.000   5.035
   74        1.588   3.518   0.000   0.000   5.106
   75        1.583   3.359   0.000   0.000   4.942
   76        1.587   3.511   0.000   0.000   5.098
   77        1.585   3.478   0.000   0.000   5.063
   78        1.580   3.498   0.000   0.000   5.077
   79        1.588   3.382   0.000   0.000   4.970
   80        1.583   3.421   0.000   0.000   5.004
   81        1.592   3.553   0.000   0.000   5.144
   82        1.594   3.492   0.000   0.000   5.086
   83        1.599   3.565   0.000   0.000   5.164
   84        1.590   3.566   0.000   0.000   5.156
   85        1.592   3.390   0.000   0.000   4.983
   86        1.608   3.634   0.000   0.000   5.242
   87        1.593   3.564   0.000   0.000   5.157
   88        1.589   3.515   0.000   0.000   5.104
   89        1.587   3.504   0.000   0.000   5.090
   90        1.586   3.499   0.000   0.000   5.085
   91        1.589   3.540   0.000   0.000   5.129
   92        1.586   3.549   0.000   0.000   5.135
   93        1.583   3.521   0.000   0.000   5.104
   94        1.588   3.511   0.000   0.000   5.098
   95        1.584   3.526   0.000   0.000   5.110
--------------------------------------------------
tot        166.178 406.912  33.499  30.877 637.466



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000   0.000  -0.001  -0.003  -0.003
    2       -0.001  -0.008  -0.007  -0.001  -0.017
    3        0.001   0.000  -0.000  -0.003  -0.003
    4        0.001   0.000  -0.001  -0.002  -0.002
    5       -0.001  -0.000   0.001   0.000  -0.000
    6        0.001   0.000   0.000  -0.002  -0.000
    7       -0.001   0.000  -0.001  -0.006  -0.008
    8        0.001  -0.000   0.001   0.007   0.008
    9       -0.002  -0.000  -0.000  -0.011  -0.013
   10        0.000  -0.003  -0.011  -0.017  -0.030
   11       -0.001  -0.000  -0.000   0.001  -0.001
   12       -0.004  -0.000   0.000  -0.015  -0.019
   13        0.000   0.007  -0.002   0.000   0.005
   14        0.001   0.000  -0.002  -0.007  -0.008
   15       -0.001  -0.000   0.000   0.004   0.003
   16        0.001  -0.000  -0.000  -0.006  -0.005
   17       -0.015  -0.006  -0.011  -0.040  -0.072
   18       -0.002  -0.000   0.001   0.006   0.005
   19       -0.000   0.002   0.001   0.005   0.008
   20       -0.000  -0.002   0.001   0.006   0.005
   21       -0.007   0.007   0.013   0.008   0.021
   22       -0.001   0.000  -0.006  -0.004  -0.010
   23       -0.000  -0.000  -0.000  -0.000  -0.001
   24       -0.001   0.000  -0.001  -0.004  -0.005
   25        0.001   0.001  -0.008  -0.013  -0.020
   26        0.000   0.000   0.000  -0.002  -0.001
   27       -0.001   0.000  -0.001   0.000  -0.001
   28       -0.001  -0.000   0.001   0.002   0.002
   29       -0.001  -0.001  -0.002  -0.009  -0.013
   30       -0.003  -0.000   0.001   0.001  -0.002
   31       -0.000  -0.000   0.000  -0.001  -0.002
   32       -0.000   0.000  -0.005  -0.001  -0.007
   33       -0.008  -0.397   0.000   0.000  -0.405
   34        0.000   0.002   0.000   0.000   0.003
   35       -0.000  -0.008   0.000   0.000  -0.008
   36       -0.000  -0.003   0.000   0.000  -0.003
   37        0.000  -0.001   0.000   0.000  -0.000
   38        0.000  -0.004   0.000   0.000  -0.004
   39        0.001  -0.007   0.000   0.000  -0.006
   40        0.008   0.385   0.000   0.000   0.393
   41        0.000   0.002   0.000   0.000   0.002
   42        0.000   0.004   0.000   0.000   0.005
   43       -0.000   0.002   0.000   0.000   0.001
   44        0.000   0.002   0.000   0.000   0.002
   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  -0.007   0.000   0.000  -0.007
   48        0.000   0.002   0.000   0.000   0.002
   49        0.001  -0.001   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   0.003   0.000   0.000   0.003
   53        0.000  -0.002   0.000   0.000  -0.002
   54        0.001   0.003   0.000   0.000   0.004
   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  -0.005   0.000   0.000  -0.005
   58        0.000  -0.000   0.000   0.000  -0.000
   59        0.003   0.048   0.000   0.000   0.050
   60        0.000   0.003   0.000   0.000   0.003
   61        0.000   0.000   0.000   0.000   0.000
   62        0.001   0.015   0.000   0.000   0.017
   63        0.000   0.000   0.000   0.000   0.000
   64        0.001   0.013   0.000   0.000   0.014
   65        0.000  -0.004   0.000   0.000  -0.003
   66        0.000  -0.008   0.000   0.000  -0.007
   67       -0.000   0.002   0.000   0.000   0.002
   68       -0.000   0.000   0.000   0.000   0.000
   69        0.000  -0.002   0.000   0.000  -0.002
   70        0.000   0.004   0.000   0.000   0.005
   71       -0.000  -0.003   0.000   0.000  -0.003
   72        0.000  -0.000   0.000   0.000  -0.000
   73        0.000  -0.001   0.000   0.000  -0.001
   74        0.000  -0.001   0.000   0.000  -0.001
   75       -0.007  -0.145   0.000   0.000  -0.152
   76        0.000   0.006   0.000   0.000   0.006
   77        0.000   0.003   0.000   0.000   0.003
   78       -0.000  -0.000   0.000   0.000  -0.001
   79       -0.000  -0.012   0.000   0.000  -0.012
   80        0.000   0.000   0.000   0.000   0.001
   81        0.000   0.002   0.000   0.000   0.002
   82       -0.000  -0.013   0.000   0.000  -0.013
   83       -0.000  -0.015   0.000   0.000  -0.015
   84        0.000  -0.007   0.000   0.000  -0.007
   85        0.009   0.294   0.000   0.000   0.302
   86        0.000   0.001   0.000   0.000   0.001
   87        0.001   0.014   0.000   0.000   0.015
   88        0.000   0.005   0.000   0.000   0.006
   89        0.000  -0.001   0.000   0.000  -0.001
   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   0.001   0.000   0.000   0.001
   93       -0.000  -0.001   0.000   0.000  -0.001
   94        0.000   0.002   0.000   0.000   0.002
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.026   0.173  -0.037  -0.108   0.002

    CHARGE:  cpu time      0.0767: real time      0.0767
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     55.0885: real time     55.1175
    FORNL :  cpu time      0.6473: real time      0.6474
    STRESS:  cpu time      1.9631: real time      1.9645
    FORCOR:  cpu time      0.2721: real time      0.2721
    FORHAR:  cpu time      0.0245: real time      0.0245
    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  -17982.61479-18031.57517-18467.91357   877.20735   638.67526     1.18849
  Hartree  3772.57189  3853.84148  3738.13254   409.25128   276.26561   -51.83858
  E(xc)   -2775.08713 -2775.41313 -2775.69610     1.54055     1.73812    -0.32339
  Local   -1921.12121 -1929.62236 -1408.01709 -1260.82653  -885.73787    48.25685
  n-local   811.35558   820.54789   823.04120   -20.71542   -35.82075    15.02124
  augment  -478.31519  -481.32447  -488.77640    -2.13411    -9.34365     7.90408
  Kinetic 15513.39006 15499.29734 15464.58443    27.60853    22.42911    -0.37743
  Fock    -1007.35246 -1005.21920  -992.41087   -14.12095    -8.25164    -8.79810
  -------------------------------------------------------------------------------------
  Total     292.99883   310.70447   253.11624    17.81069    -0.04580    11.03315
  in kB     379.85004   402.80401   328.14538    23.09017    -0.05938    14.30362
  external pressure =      370.27 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
 -----------------------------------------------------------------------------------------------
   -.522E+02 -.166E+02 -.732E+02   0.466E+02 0.115E+02 0.809E+02   -.185E+01 -.442E+00 -.171E+01   0.868E+01 0.480E+01 -.375E+01
   -.947E+02 -.488E+01 -.531E+02   0.917E+02 0.108E+01 0.555E+02   0.883E+00 -.181E+00 0.429E+00   0.194E+01 0.126E+01 -.329E+01
   -.172E+03 0.121E+02 0.148E+02   0.171E+03 -.213E+02 -.174E+02   0.260E+01 0.733E+00 0.177E+01   0.136E+01 0.687E+01 -.320E+01
   0.859E+02 -.472E+02 -.919E+01   -.781E+02 0.399E+02 0.181E+02   0.699E+00 0.965E-01 -.926E+00   -.978E+01 0.630E+01 -.581E+01
   0.707E+02 -.727E+02 -.110E+03   -.656E+02 0.835E+02 0.132E+03   -.985E+00 -.102E+01 0.323E-01   -.312E+01 -.109E+02 -.192E+02
   -.181E+02 0.208E+02 -.924E+02   -.848E+01 -.120E+02 0.113E+03   -.966E+00 -.879E+00 0.211E-01   0.250E+02 -.884E+01 -.201E+02
   0.254E+02 -.224E+02 -.429E+02   -.246E+02 0.243E+02 0.497E+02   -.131E+01 0.105E+01 -.505E+00   0.117E+01 -.105E+01 -.421E+01
   0.103E+03 -.951E+02 0.447E+02   -.976E+02 0.969E+02 -.466E+02   -.245E+01 0.142E+01 0.223E+01   -.188E+01 -.389E+01 -.212E+01
   0.292E+03 -.377E+02 0.114E+03   -.343E+03 0.538E+02 -.130E+03   -.627E+01 -.439E+00 -.352E+00   0.397E+02 -.261E+02 0.837E+01
   -.231E+02 0.615E+01 -.192E+02   0.178E+02 0.805E+01 0.228E+02   -.206E+01 0.394E+00 0.132E+01   0.913E+01 -.129E+02 -.231E+01
   -.593E+02 0.537E+02 0.294E+01   0.515E+02 -.533E+02 -.571E+01   -.810E+00 -.140E+00 0.114E+01   0.795E+01 -.719E+00 0.411E+01
   -.789E+02 -.766E+02 0.450E+02   0.804E+02 0.675E+02 -.446E+02   -.225E+01 0.193E+01 -.199E+01   0.677E+01 0.804E+01 0.315E+01
   -.153E+03 0.110E+02 0.369E+02   0.146E+03 -.141E+02 -.334E+02   0.170E+01 -.526E+00 -.200E+01   0.490E+01 0.420E+01 0.665E+00
   0.544E+02 0.247E+02 -.105E+03   -.328E+02 -.193E+02 0.118E+03   -.974E+00 0.244E+00 0.983E+00   -.220E+02 -.650E+01 -.132E+02
   -.521E+02 0.666E+02 -.679E+02   0.529E+02 -.770E+02 0.839E+02   0.198E+01 -.809E-03 -.642E+00   -.109E+01 0.122E+02 -.145E+02
   0.218E+02 -.216E+02 -.979E+02   0.629E+01 0.321E+02 0.988E+02   0.297E+00 -.714E+00 0.303E+01   -.312E+02 -.100E+02 -.427E+01
   0.341E+02 0.743E+00 -.879E+01   -.366E+02 -.537E+00 -.317E+01   -.777E+01 0.466E+01 -.117E+01   0.565E+01 -.103E+01 0.701E+01
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 -----------------------------------------------------------------------------------------------
   0.466E+02 0.594E+01 0.244E+02   -.121E-12 0.611E-12 0.497E-12   -.478E+02 -.219E+01 -.155E+02   0.580E+01 0.149E+01 -.825E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38549      0.24093     10.70764         0.556669     -1.119928      1.714938
      8.05201      2.91079     -0.01651         0.222205     -2.839928     -0.250082
      7.95679      0.12602      2.49971         4.516660     -1.475322     -3.564146
      0.03346      0.14782     10.42720        -1.061162     -0.839271      1.858681
      2.56053      2.76693     10.52359         0.701539     -1.556822      2.996289
      5.57776      5.37913     -0.02958        -2.675105     -1.197226      0.840818
      8.03165      7.97147     10.53922         0.418703      2.168427      2.209581
      2.74956     -0.03494      2.55749        -0.126759     -0.469057     -0.999447
      5.46006      2.75123      3.52192       -20.129479    -12.013208     -8.439380
      8.08144      5.32238      2.45893         1.549278      1.869682      3.314450
      5.38209     10.52050      5.25678        -0.805698     -0.714756      2.961520
      7.85988      2.47944      5.34951         5.771120      1.736111      1.053622
      7.97323      0.02275      7.91509        -0.075407      0.353319      1.519157
      0.12240      5.42301      0.03538        -1.613570     -0.854436      0.895366
      2.73677      8.03956      0.08279         2.504407      1.786781      0.722034
      0.20139      2.54090      2.57746        -2.767509     -0.383480      0.500384
      3.16354      4.89632      3.17165        -8.053769      6.220076     -8.396806
      5.34340      7.96570      2.92553        -0.937336     -0.386179     -4.428297
      0.12252      0.06248      5.37117        -1.099946     -1.418489     -0.660345
      2.97556      2.44555      5.28872        -6.685064     -0.108088      4.124530
      5.25596      5.47006      5.68465         1.582776      2.439559      0.445193
      7.81874      8.09266      5.13772         6.365523     -1.446088      1.219630
      2.95270      0.07071      8.28821        -5.237333     -5.375389     -6.612300
      5.22929      2.71078      8.12234         2.041541     -0.333584     -0.187424
      8.01097      5.34051      7.80813         1.142496      0.955249      1.677556
      0.21309      8.03223      2.47133        -3.062658      2.441081      2.101106
      0.25854      5.60554      5.21414        -2.829273     -0.566197      1.590224
      2.63394      8.37567      5.54070        -1.148308     -1.827790     -0.405179
     -0.02603      2.83990      7.89631         0.524807     -0.420746     -1.815386
      2.67494      5.53114      8.27592        -0.240437     -0.359083     -2.628652
      5.32931      8.07470      8.07544         0.267427      1.267739      1.346324
      0.07964      8.09302      8.21447         0.510387     -0.458797     -2.996702
      9.28432      4.31661      4.39762        -1.446141     -1.672980     -0.696929
      1.13887      7.12760      4.01412         2.231377     -2.519775      1.451707
      1.41324      4.44505      6.61452        -0.118084     -1.691315      1.017724
      6.77739      6.48142      4.09157        -3.070108     -0.989174     -0.357681
      9.48465      9.40973      4.04137        -0.437579      0.509146     -0.320558
      1.61029      1.11155      4.34237        -0.174633      1.764530     -2.905640
      6.65225      4.02832      6.74921        -2.827336      0.194208     -3.812974
      9.23926      7.00151      6.73639         1.127891     -0.351437     -0.364829
      1.31788      9.51739      6.75071        -0.409871     -0.101856      0.074264
      9.35128      4.36560      9.40161         0.496773     -3.547613      0.501483
      1.35803      6.90668      9.55417         0.365928     -1.616490      0.443513
      1.47442      3.87954      1.44780         1.100131      1.122028     -0.654469
      3.85425      9.29296      3.89433         3.059002     -0.080066      0.531918
      6.50796      1.13179      3.69974         0.698596      0.702369      3.289823
      3.87585      7.00561      6.96013         2.401029     -3.629630     -0.568661
      6.60924      9.51588      6.88702        -0.413108     -1.766173     -2.438478
      9.48293      1.52520      6.34306        -1.630428     -0.051297      1.660817
      4.02078      3.96043      9.48649        -1.003487      1.342628     -2.031421
      6.62746      6.44545      9.03982         0.165819      2.112801      1.887649
      9.71671      9.11464      9.50679        -2.195170      0.909406     -0.007651
      1.49535      1.37084      8.86645        -4.003189      3.116356      4.623590
      6.58835      4.07943      1.41650         2.372026      1.112098     -0.831436
      9.31605      6.85902      1.51997         0.148504     -0.708991     -2.736698
      1.50743      9.32990      1.31800        -0.572565     -0.060751     -0.395099
      4.09361      1.31365      7.00620         0.973353      1.720257     -3.757888
      4.14026      9.46599      9.29624         1.186137     -2.550802      2.245659
      6.92591      1.49681      9.35326        -2.057912      0.400281     -0.897246
      4.17819      6.68783      1.61565        -0.699414     -0.624507      1.190931
      6.86242      9.50402      1.22643        -0.063227     -0.674989      0.107129
      9.53082      1.45928      1.29951        -2.115559      0.578463     -1.268246
      3.80394      1.27756      1.29163        -0.683101      1.183888      0.665782
      6.47072      1.36951      1.28337         1.926271      1.340961      0.624425
      9.64796      4.03826      1.59158        -1.425116      1.525476     -1.079911
      9.41225      1.50340      3.85981        -1.319859     -0.265650      0.350644
      1.12611      1.37069      1.00303         2.646527     -0.295314      0.193527
      4.17062      3.84958      1.06745        -0.903078      0.841216      2.901984
      6.52314      6.94701      1.21248         2.569426     -1.171582     -0.315711
      9.46266      9.74218      1.03789         0.052466     -1.438335      1.020568
      3.95609      0.95225      4.27307         1.958222      1.507364     -0.901469
      6.60163      3.75315      3.64091        17.199981     15.034186      4.425324
      9.28942      6.73662      4.06219         0.236965      0.422348     -0.641623
      6.51976      1.23928      6.47863         1.476215      1.211006     -0.456380
      9.20491      4.23883      6.48293         1.216364     -1.409386     -0.096693
      9.25615      1.16133      8.99830         2.965013      1.603538      1.218489
      1.53019      6.59515      1.34398        -0.965946      0.001093     -0.194911
      4.10095      9.59997      1.21499         0.096472     -2.253087      0.722770
      1.06530      3.71967      4.15180         3.101228      1.361823     -0.332354
      3.99408      6.92696      4.35017         1.881157     -4.486052      1.086185
      6.78181      9.55777      3.86490        -1.352140     -2.008610      1.122353
      1.41198      1.60955      6.70619         0.410683      0.997895     -2.371065
      3.85881      3.97367      6.50212         3.000993      2.173964     -0.643805
      6.76311      6.81539      6.60812        -4.171736     -1.609404     -1.302763
      9.32585      9.15916      6.77887        -0.574501      1.186271      0.173408
      3.81570      1.31208      9.33253         5.322399      5.321715      5.514070
      6.49769      3.90283      9.15780         1.472551      1.574855      1.753961
      9.20513      6.54832      9.30472         1.123189      2.921606      2.106349
      1.52544      9.45608      4.06956        -1.432275      0.581709     -0.616699
      1.43881      6.73684      7.01989        -0.517476      1.538511     -0.718539
      3.96797      9.44031      6.85226         1.848730     -0.254502     -2.565505
      1.15347      4.11437      9.24529         1.294818      0.480775      1.369342
      4.22950      6.71406      9.68286        -1.898446      0.410498     -1.164313
      6.58563      9.88647      9.35831         2.088591     -3.707368     -0.568556
      1.59423      9.61531      9.37156        -1.860063     -2.342292      2.033558
 -----------------------------------------------------------------------------------
    total drift:                               -7.850149      4.263494     -4.871441


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -981.17353734 eV

  energy  without entropy=     -981.16936538  energy(sigma->0) =     -981.17145136

 d Force = 0.4739453E+01[-0.237E+00, 0.972E+01]  d Energy =-0.1066026E+03 0.111E+03
 d Force =-0.5747431E+02[-0.129E+03, 0.137E+02]  d Ewald  =-0.5877709E+02 0.130E+01


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


    POTLOK:  cpu time      3.9887: real time      3.9909


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




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


    WAVPRE:  cpu time      0.0273: real time      0.0659
    FEWALD:  cpu time      0.0047: real time      0.0047

 real space projection operators:
  total allocation   :      64577.88 KBytes
  max/ min on nodes  :       4868.38       3653.50

    ORTHCH:  cpu time      0.2145: real time      0.2145
     LOOP+:  cpu time   1321.4859: real time   1322.8293


--------------------------------------- Ionic step        6  -------------------------------------------




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


    POTLOK:  cpu time      0.2664: real time      0.2665
    SETDIJ:  cpu time      3.7055: real time      3.7074
     EDDAV:  cpu time     26.7196: real time     26.7383
       DOS:  cpu time      0.0017: real time      0.0016
    CHARGE:  cpu time      0.0860: real time      0.0860
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7801: real time     30.8007

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) : 0.5594384E+03  (-0.1740108E+04)
 number of electron     761.9999996 magnetization       0.0000002
 augmentation part        0.0401723 magnetization      -0.4590872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11753.78793289
  -exchange      EXHF   =      2040.62006030
  -V(xc)+E(xc)   XCENC  =      1531.64181260
  PAW double counting   =     63837.89898906   -63263.21400735
  entropy T*S    EENTRO =        -0.08496647
  eigenvalues    EBANDS =     -4249.22797391
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -411.65726837 eV

  energy without entropy =     -411.57230191  energy(sigma->0) =     -411.61478514
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2804: real time      0.2972
    SETDIJ:  cpu time      3.8129: real time      3.8148
     EDDAV:  cpu time     27.9560: real time     27.9755
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0789: real time      0.0790
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1308: real time     32.1688

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.4963972E+03  (-0.5766329E+03)
 number of electron     761.9999999 magnetization       0.0000001
 augmentation part       -0.6900648 magnetization       0.4509473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11516.55710849
  -exchange      EXHF   =      1980.44735782
  -V(xc)+E(xc)   XCENC  =      1513.53389166
  PAW double counting   =     66716.07776114   -66172.37433278
  entropy T*S    EENTRO =        -0.00095473
  eigenvalues    EBANDS =     -4873.67787074
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -908.05450583 eV

  energy without entropy =     -908.05355111  energy(sigma->0) =     -908.05402847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2795: real time      0.2966
    SETDIJ:  cpu time      3.8413: real time      3.8432
     EDDAV:  cpu time     26.9631: real time     26.9820
       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     31.1658: real time     31.2036

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2204555E+03  (-0.6703091E+03)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part        2.9649145 magnetization       0.1389981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11835.00125245
  -exchange      EXHF   =      2064.08816200
  -V(xc)+E(xc)   XCENC  =      1526.03250496
  PAW double counting   =     68366.36086680   -67872.00241653
  entropy T*S    EENTRO =        -0.06041037
  eigenvalues    EBANDS =     -4822.42416410
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1128.50995942 eV

  energy without entropy =    -1128.44954905  energy(sigma->0) =    -1128.47975423
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2970
    SETDIJ:  cpu time      3.8114: real time      3.8135
     EDDAV:  cpu time     27.8846: real time     27.9031
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0812: real time      0.0812
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0574: real time     32.0971

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.1313836E+03  (-0.2645288E+03)
 number of electron     762.0000002 magnetization       0.0000001
 augmentation part       -4.6481802 magnetization      -0.1277444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11964.35127503
  -exchange      EXHF   =      2047.07234348
  -V(xc)+E(xc)   XCENC  =      1530.32347409
  PAW double counting   =     67571.26950794   -67068.48492756
  entropy T*S    EENTRO =        -0.09454162
  eigenvalues    EBANDS =     -4557.35767940
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -997.12634783 eV

  energy without entropy =     -997.03180621  energy(sigma->0) =     -997.07907702
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2963
    SETDIJ:  cpu time      3.8167: real time      3.8187
     EDDAV:  cpu time     27.8230: real time     27.8415
       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     32.0008: real time     32.0383

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.3974805E+01  (-0.1977561E+03)
 number of electron     762.0000003 magnetization       0.0000000
 augmentation part      -10.4408779 magnetization       0.0360933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11987.22488922
  -exchange      EXHF   =      2064.94352721
  -V(xc)+E(xc)   XCENC  =      1535.41394384
  PAW double counting   =     67347.12745416   -66820.49515769
  entropy T*S    EENTRO =        -0.03767366
  eigenvalues    EBANDS =     -4577.37549825
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -993.15154333 eV

  energy without entropy =     -993.11386967  energy(sigma->0) =     -993.13270650
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2970: real time      0.2973
    SETDIJ:  cpu time      3.7165: real time      3.7182
     EDDAV:  cpu time     28.0633: real time     28.0816
       DOS:  cpu time      0.0015: real time      0.0014
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1583: real time     32.1786

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.6319269E+01  (-0.4163506E+02)
 number of electron     762.0000004 magnetization       0.0000000
 augmentation part      -11.2945128 magnetization       0.0887663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11952.93682839
  -exchange      EXHF   =      2071.99344030
  -V(xc)+E(xc)   XCENC  =      1538.59692381
  PAW double counting   =     66923.77219466   -66370.72658926
  entropy T*S    EENTRO =        -0.01002336
  eigenvalues    EBANDS =     -4642.01814270
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -986.83227468 eV

  energy without entropy =     -986.82225132  energy(sigma->0) =     -986.82726300
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2950
    SETDIJ:  cpu time      3.7177: real time      3.7191
     EDDAV:  cpu time     27.6193: real time     27.6380
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0796: real time      0.0797
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.6977: real time     31.7344

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.1230473E+02  (-0.2495229E+02)
 number of electron     762.0000005 magnetization       0.0000001
 augmentation part      -12.3210494 magnetization      -0.0796536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11919.85868416
  -exchange      EXHF   =      2068.14713649
  -V(xc)+E(xc)   XCENC  =      1538.19259760
  PAW double counting   =     66486.54497782   -65922.15915744
  entropy T*S    EENTRO =        -0.06317118
  eigenvalues    EBANDS =     -4669.82799231
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -974.52754291 eV

  energy without entropy =     -974.46437172  energy(sigma->0) =     -974.49595732
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2952
    SETDIJ:  cpu time      3.7191: real time      3.7210
     EDDAV:  cpu time     27.9661: real time     27.9851
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.0463: real time     32.0834

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.7366388E+01  (-0.1868518E+02)
 number of electron     762.0000004 magnetization       0.0000000
 augmentation part      -12.4700204 magnetization      -0.0633080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11890.94810849
  -exchange      EXHF   =      2067.08071014
  -V(xc)+E(xc)   XCENC  =      1537.34203487
  PAW double counting   =     66171.53698056   -65597.10395138
  entropy T*S    EENTRO =        -0.01872202
  eigenvalues    EBANDS =     -4714.27962481
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -981.89393087 eV

  energy without entropy =     -981.87520884  energy(sigma->0) =     -981.88456986
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2957
    SETDIJ:  cpu time      3.7248: real time      3.7265
     EDDAV:  cpu time     27.3656: real time     27.3846
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0812: real time      0.0813
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4528: real time     31.4905

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.2832260E+01  (-0.1292447E+02)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -12.8734074 magnetization      -0.0118253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11873.15164256
  -exchange      EXHF   =      2069.34504591
  -V(xc)+E(xc)   XCENC  =      1537.18140438
  PAW double counting   =     65835.66245263   -65255.24086094
  entropy T*S    EENTRO =        -0.08042556
  eigenvalues    EBANDS =     -4737.27439506
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -979.06167091 eV

  energy without entropy =     -978.98124535  energy(sigma->0) =     -979.02145813
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2954
    SETDIJ:  cpu time      3.7254: real time      3.7274
     EDDAV:  cpu time     28.5427: real time     28.5622
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0802: real time      0.0802
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.6308: real time     32.6676

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.2416978E+01  (-0.6843732E+01)
 number of electron     762.0000005 magnetization       0.0000000
 augmentation part      -13.7749392 magnetization      -0.0615858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11881.38001652
  -exchange      EXHF   =      2069.86774274
  -V(xc)+E(xc)   XCENC  =      1537.35085722
  PAW double counting   =     65529.42176365   -64944.34317558
  entropy T*S    EENTRO =        -0.06024902
  eigenvalues    EBANDS =     -4736.83232201
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -981.47864923 eV

  energy without entropy =     -981.41840021  energy(sigma->0) =     -981.44852472
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2963
    SETDIJ:  cpu time      3.7533: real time      3.7547
     EDDAV:  cpu time     28.3413: real time     28.3628
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1041: real time      0.1041
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.4966: real time     32.5202

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2116900E+01  (-0.2991261E+01)
 number of electron     762.0000005 magnetization       0.0000000
 augmentation part      -13.9245846 magnetization      -0.0106162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11895.69506314
  -exchange      EXHF   =      2074.00983585
  -V(xc)+E(xc)   XCENC  =      1538.06430142
  PAW double counting   =     65292.98570035   -64703.07744417
  entropy T*S    EENTRO =        -0.06413149
  eigenvalues    EBANDS =     -4730.08169803
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -979.36174895 eV

  energy without entropy =     -979.29761746  energy(sigma->0) =     -979.32968320
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2950
    SETDIJ:  cpu time      3.7304: real time      3.7322
     EDDAV:  cpu time     27.7178: real time     27.7372
       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     31.8103: real time     31.8449

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.3261889E+01  (-0.1308292E+02)
 number of electron     762.0000005 magnetization       0.0000000
 augmentation part      -13.5254654 magnetization       0.0030742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11905.52398635
  -exchange      EXHF   =      2074.15274149
  -V(xc)+E(xc)   XCENC  =      1538.29360872
  PAW double counting   =     65155.00088470   -64562.97702704
  entropy T*S    EENTRO =        -0.01727154
  eigenvalues    EBANDS =     -4726.04933844
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -982.62363818 eV

  energy without entropy =     -982.60636665  energy(sigma->0) =     -982.61500242
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2966: real time      0.2969
    SETDIJ:  cpu time      3.7246: real time      3.7266
     EDDAV:  cpu time     27.6517: real time     27.6709
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7548: real time     31.7762

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.2974602E+01  (-0.1471230E+02)
 number of electron     762.0000005 magnetization       0.0000000
 augmentation part      -13.4095008 magnetization      -0.0119174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11893.61787561
  -exchange      EXHF   =      2071.38536308
  -V(xc)+E(xc)   XCENC  =      1537.71382514
  PAW double counting   =     65068.83973023   -64476.95420960
  entropy T*S    EENTRO =        -0.04340796
  eigenvalues    EBANDS =     -4731.46921164
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -979.64903609 eV

  energy without entropy =     -979.60562812  energy(sigma->0) =     -979.62733211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2959
    SETDIJ:  cpu time      3.7363: real time      3.7379
     EDDAV:  cpu time     27.3966: real time     27.4167
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1055: real time      0.1055
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.5204: real time     31.5590

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.4759295E+01  (-0.1497315E+02)
 number of electron     762.0000005 magnetization       0.0000000
 augmentation part      -14.1923712 magnetization      -0.0161662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11896.21638581
  -exchange      EXHF   =      2069.11086803
  -V(xc)+E(xc)   XCENC  =      1537.06014254
  PAW double counting   =     65019.74879204   -64427.28855010
  entropy T*S    EENTRO =        -0.05440647
  eigenvalues    EBANDS =     -4731.26554148
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -984.40833098 eV

  energy without entropy =     -984.35392451  energy(sigma->0) =     -984.38112774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2957
    SETDIJ:  cpu time      3.7199: real time      3.7218
     EDDAV:  cpu time     27.9798: real time     27.9994
       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     32.0595: real time     32.0979

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.2436182E+01  (-0.7567917E+01)
 number of electron     762.0000005 magnetization       0.0000000
 augmentation part      -14.2029245 magnetization      -0.0100270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11906.08510031
  -exchange      EXHF   =      2074.00484009
  -V(xc)+E(xc)   XCENC  =      1537.59922408
  PAW double counting   =     65010.24931041   -64414.96668567
  entropy T*S    EENTRO =        -0.00434235
  eigenvalues    EBANDS =     -4727.26614542
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -981.97214889 eV

  energy without entropy =     -981.96780654  energy(sigma->0) =     -981.96997771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2958
    SETDIJ:  cpu time      3.7213: real time      3.7232
     EDDAV:  cpu time     26.9661: real time     26.9841
       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     31.0472: real time     31.0839

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1299788E+01  (-0.1536821E+02)
 number of electron     762.0000005 magnetization       0.0000000
 augmentation part      -13.7511661 magnetization      -0.0341333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11917.06840766
  -exchange      EXHF   =      2076.72863708
  -V(xc)+E(xc)   XCENC  =      1538.10238857
  PAW double counting   =     65005.50374083   -64409.50669564
  entropy T*S    EENTRO =        -0.03830499
  eigenvalues    EBANDS =     -4718.89046972
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -980.67236125 eV

  energy without entropy =     -980.63405626  energy(sigma->0) =     -980.65320875
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2972
    SETDIJ:  cpu time      3.7417: real time      3.7435
     EDDAV:  cpu time     27.2874: real time     27.3051
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0807: real time      0.0812
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3913: real time     31.4293

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.2438727E+00  (-0.2035025E+02)
 number of electron     762.0000004 magnetization       0.0000000
 augmentation part      -13.6323922 magnetization      -0.0662372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11906.37082557
  -exchange      EXHF   =      2071.72434210
  -V(xc)+E(xc)   XCENC  =      1537.71676624
  PAW double counting   =     65000.51094439   -64406.08931585
  entropy T*S    EENTRO =        -0.01652588
  eigenvalues    EBANDS =     -4722.40062423
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -980.42848852 eV

  energy without entropy =     -980.41196264  energy(sigma->0) =     -980.42022558
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2928: real time      0.2929
    SETDIJ:  cpu time      3.7253: real time      3.7269
     EDDAV:  cpu time     27.3228: real time     27.3407
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4227: real time     31.4426

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.2992489E+01  (-0.1336557E+02)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -14.3355058 magnetization      -0.0504519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11904.69263012
  -exchange      EXHF   =      2069.93727423
  -V(xc)+E(xc)   XCENC  =      1537.14041859
  PAW double counting   =     65003.44556143   -64408.87682390
  entropy T*S    EENTRO =        -0.02481337
  eigenvalues    EBANDS =     -4724.84671455
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -983.42097741 eV

  energy without entropy =     -983.39616404  energy(sigma->0) =     -983.40857072
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2956
    SETDIJ:  cpu time      3.7238: real time      3.7256
     EDDAV:  cpu time     27.1222: real time     27.1408
       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     31.2080: real time     31.2434

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.2047467E+01  (-0.1148332E+02)
 number of electron     762.0000005 magnetization       0.0000001
 augmentation part      -14.3298331 magnetization      -0.0166864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11910.87705570
  -exchange      EXHF   =      2074.98219865
  -V(xc)+E(xc)   XCENC  =      1537.59153759
  PAW double counting   =     65025.31622157   -64429.05034334
  entropy T*S    EENTRO =        -0.04863942
  eigenvalues    EBANDS =     -4723.78418014
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -981.37351052 eV

  energy without entropy =     -981.32487109  energy(sigma->0) =     -981.34919081
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2979
    SETDIJ:  cpu time      3.7214: real time      3.7229
     EDDAV:  cpu time     26.9044: real time     26.9229
       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     30.9856: real time     31.0253

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.2421089E+01  (-0.1851784E+02)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -13.8150960 magnetization      -0.0082186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11919.03995244
  -exchange      EXHF   =      2075.13256060
  -V(xc)+E(xc)   XCENC  =      1537.97887426
  PAW double counting   =     65027.57431690   -64430.80588978
  entropy T*S    EENTRO =        -0.03481640
  eigenvalues    EBANDS =     -4719.09644256
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -983.79459917 eV

  energy without entropy =     -983.75978277  energy(sigma->0) =     -983.77719097
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2828: real time      0.2959
    SETDIJ:  cpu time      3.7344: real time      3.7357
     EDDAV:  cpu time     27.0298: real time     27.0490
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1290: real time     31.1627

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.5706094E+01  (-0.2159795E+02)
 number of electron     762.0000005 magnetization       0.0000001
 augmentation part      -13.7152389 magnetization       0.0487371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11905.41860059
  -exchange      EXHF   =      2071.32925241
  -V(xc)+E(xc)   XCENC  =      1537.53206826
  PAW double counting   =     65022.31106494   -64427.61241136
  entropy T*S    EENTRO =        -0.00482508
  eigenvalues    EBANDS =     -4720.72180373
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -978.08850488 eV

  energy without entropy =     -978.08367979  energy(sigma->0) =     -978.08609233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2969
    SETDIJ:  cpu time      3.7189: real time      3.7204
     EDDAV:  cpu time     27.3485: real time     27.3691
       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     31.4296: real time     31.4685

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.7234156E+01  (-0.1564990E+02)
 number of electron     762.0000005 magnetization      -0.0000001
 augmentation part      -14.3092037 magnetization       0.0185341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11902.54468571
  -exchange      EXHF   =      2069.56934693
  -V(xc)+E(xc)   XCENC  =      1536.88692401
  PAW double counting   =     65022.74787738   -64428.06576894
  entropy T*S    EENTRO =        -0.00705039
  eigenvalues    EBANDS =     -4728.40605407
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -985.32266050 eV

  energy without entropy =     -985.31561011  energy(sigma->0) =     -985.31913531
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2939: real time      0.2940
    SETDIJ:  cpu time      3.7267: real time      3.7285
     EDDAV:  cpu time     26.9347: real time     26.9541
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0374: real time     31.0587

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.4765286E+01  (-0.1205964E+02)
 number of electron     762.0000005 magnetization       0.0000001
 augmentation part      -14.3016138 magnetization      -0.0295800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11910.76507307
  -exchange      EXHF   =      2075.94024313
  -V(xc)+E(xc)   XCENC  =      1537.47250654
  PAW double counting   =     65049.92663413   -64453.91004508
  entropy T*S    EENTRO =        -0.00473926
  eigenvalues    EBANDS =     -4723.71365114
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -980.55737448 eV

  energy without entropy =     -980.55263521  energy(sigma->0) =     -980.55500485
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2939
    SETDIJ:  cpu time      3.7217: real time      3.7235
     EDDAV:  cpu time     27.1927: real time     27.2125
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.2750: real time     31.3117

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2560683E+01  (-0.1146200E+02)
 number of electron     762.0000005 magnetization      -0.0000001
 augmentation part      -13.9222727 magnetization       0.0281052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11917.93702141
  -exchange      EXHF   =      2074.82467016
  -V(xc)+E(xc)   XCENC  =      1537.90309992
  PAW double counting   =     65042.00529854   -64444.73420764
  entropy T*S    EENTRO =        -0.03309351
  eigenvalues    EBANDS =     -4719.64355389
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -983.11805756 eV

  energy without entropy =     -983.08496405  energy(sigma->0) =     -983.10151080
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2963
    SETDIJ:  cpu time      3.7189: real time      3.7203
     EDDAV:  cpu time     27.0136: real time     27.0327
       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     31.1110: real time     31.1323

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.6857569E+01  (-0.2473280E+02)
 number of electron     762.0000005 magnetization       0.0000001
 augmentation part      -13.9012378 magnetization       0.1598900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11908.19563501
  -exchange      EXHF   =      2072.73771888
  -V(xc)+E(xc)   XCENC  =      1537.71315133
  PAW double counting   =     65039.70151409   -64444.64162145
  entropy T*S    EENTRO =        -0.03784610
  eigenvalues    EBANDS =     -4718.03452024
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -976.26048823 eV

  energy without entropy =     -976.22264213  energy(sigma->0) =     -976.24156518
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2949
    SETDIJ:  cpu time      3.7310: real time      3.7323
     EDDAV:  cpu time     27.6342: real time     27.6528
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0802: real time      0.0802
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7266: real time     31.7626

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.1031349E+02  (-0.1040408E+02)
 number of electron     762.0000005 magnetization      -0.0000002
 augmentation part      -14.3316162 magnetization       0.0216166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11903.34435635
  -exchange      EXHF   =      2068.95766929
  -V(xc)+E(xc)   XCENC  =      1537.15991833
  PAW double counting   =     65033.35850821   -64437.59145076
  entropy T*S    EENTRO =        -0.02850093
  eigenvalues    EBANDS =     -4729.58251794
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -986.57397988 eV

  energy without entropy =     -986.54547895  energy(sigma->0) =     -986.55972941
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2951
    SETDIJ:  cpu time      3.7211: real time      3.7230
     EDDAV:  cpu time     27.1134: real time     27.1327
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1946: real time     31.2330

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.7127199E+01  (-0.1346620E+02)
 number of electron     762.0000005 magnetization       0.0000002
 augmentation part      -14.2093632 magnetization       0.0256118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11910.78874192
  -exchange      EXHF   =      2075.65092416
  -V(xc)+E(xc)   XCENC  =      1537.51856363
  PAW double counting   =     65054.94411267   -64458.53943907
  entropy T*S    EENTRO =        -0.02612053
  eigenvalues    EBANDS =     -4722.70283050
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -979.44678129 eV

  energy without entropy =     -979.42066076  energy(sigma->0) =     -979.43372102
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2962
    SETDIJ:  cpu time      3.7208: real time      3.7223
     EDDAV:  cpu time     27.5737: real time     27.5950
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0825: real time      0.0825
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6589: real time     31.6985

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.5920810E+01  (-0.1951557E+02)
 number of electron     762.0000005 magnetization      -0.0000001
 augmentation part      -13.5749340 magnetization      -0.0007088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11917.06270636
  -exchange      EXHF   =      2074.65646447
  -V(xc)+E(xc)   XCENC  =      1537.65813810
  PAW double counting   =     65043.74833824   -64446.76867998
  entropy T*S    EENTRO =        -0.00268448
  eigenvalues    EBANDS =     -4722.09321109
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -985.36759083 eV

  energy without entropy =     -985.36490635  energy(sigma->0) =     -985.36624859
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2956
    SETDIJ:  cpu time      3.7209: real time      3.7229
     EDDAV:  cpu time     26.8770: real time     26.8946
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0811: real time      0.0811
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.9768: real time     30.9964

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.8967726E+01  (-0.2048860E+02)
 number of electron     762.0000005 magnetization       0.0000002
 augmentation part      -13.8838508 magnetization       0.0604452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11904.76596682
  -exchange      EXHF   =      2071.29430987
  -V(xc)+E(xc)   XCENC  =      1537.26561986
  PAW double counting   =     65041.59325010   -64447.11274755
  entropy T*S    EENTRO =        -0.03628608
  eigenvalues    EBANDS =     -4719.13479450
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -976.39986483 eV

  energy without entropy =     -976.36357875  energy(sigma->0) =     -976.38172179
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7336: real time      3.7355
     EDDAV:  cpu time     27.5857: real time     27.6041
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0818: real time      0.0818
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6986: real time     31.7190

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.9713594E+01  (-0.1219458E+02)
 number of electron     762.0000005 magnetization      -0.0000001
 augmentation part      -14.4024630 magnetization       0.0235572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11903.58904692
  -exchange      EXHF   =      2069.75198099
  -V(xc)+E(xc)   XCENC  =      1537.00270727
  PAW double counting   =     65042.55341514   -64447.03155461
  entropy T*S    EENTRO =        -0.01736256
  eigenvalues    EBANDS =     -4729.28034842
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -986.11345884 eV

  energy without entropy =     -986.09609627  energy(sigma->0) =     -986.10477755
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2948
    SETDIJ:  cpu time      3.7209: real time      3.7228
     EDDAV:  cpu time     26.8607: real time     26.8817
       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     30.9420: real time     30.9814

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.6861615E+01  (-0.1419173E+02)
 number of electron     762.0000005 magnetization       0.0000000
 augmentation part      -14.2432655 magnetization       0.0051139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11916.23690138
  -exchange      EXHF   =      2077.73360195
  -V(xc)+E(xc)   XCENC  =      1537.87856882
  PAW double counting   =     65071.66937031   -64475.04731832
  entropy T*S    EENTRO =        -0.01185006
  eigenvalues    EBANDS =     -4719.73406560
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -979.25184400 eV

  energy without entropy =     -979.23999394  energy(sigma->0) =     -979.24591897
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2963: real time      0.2967
    SETDIJ:  cpu time      3.7147: real time      3.7167
     EDDAV:  cpu time     27.2803: real time     27.2989
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3732: real time     31.3942

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.5406441E+01  (-0.1669025E+02)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -13.2907491 magnetization      -0.0452993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11921.88277699
  -exchange      EXHF   =      2074.94427216
  -V(xc)+E(xc)   XCENC  =      1537.96080699
  PAW double counting   =     65055.23382040   -64458.20952553
  entropy T*S    EENTRO =        -0.02214506
  eigenvalues    EBANDS =     -4717.17948708
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -984.65828484 eV

  energy without entropy =     -984.63613977  energy(sigma->0) =     -984.64721231
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2949
    SETDIJ:  cpu time      3.7144: real time      3.7166
     EDDAV:  cpu time     27.0211: real time     27.0386
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0814: real time      0.0814
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1005: real time     31.1339

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.8457456E+01  (-0.4126048E+02)
 number of electron     762.0000005 magnetization       0.0000001
 augmentation part      -13.7926424 magnetization       0.0451283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11905.04508055
  -exchange      EXHF   =      2069.70481762
  -V(xc)+E(xc)   XCENC  =      1537.20939280
  PAW double counting   =     65062.02525678   -64470.06956636
  entropy T*S    EENTRO =        -0.03175779
  eigenvalues    EBANDS =     -4714.49064129
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -976.20082851 eV

  energy without entropy =     -976.16907073  energy(sigma->0) =     -976.18494962
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2961
    SETDIJ:  cpu time      3.7149: real time      3.7163
     EDDAV:  cpu time     27.8134: real time     27.8335
       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     31.8879: real time     31.9270

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.1470853E+02  (-0.1543182E+02)
 number of electron     762.0000005 magnetization       0.0000001
 augmentation part      -14.3923891 magnetization       0.0119571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11899.88184893
  -exchange      EXHF   =      2067.95306689
  -V(xc)+E(xc)   XCENC  =      1536.64625792
  PAW double counting   =     65061.89474875   -64467.81278674
  entropy T*S    EENTRO =        -0.02356056
  eigenvalues    EBANDS =     -4734.18198420
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -990.90935659 eV

  energy without entropy =     -990.88579603  energy(sigma->0) =     -990.89757631
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2959
    SETDIJ:  cpu time      3.7190: real time      3.7206
     EDDAV:  cpu time     27.0876: real time     27.1083
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0995: real time      0.0996
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     31.2043: real time     31.2274

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1130846E+02  (-0.1477611E+02)
 number of electron     762.0000005 magnetization      -0.0000001
 augmentation part      -14.1509899 magnetization      -0.0185884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11914.70022152
  -exchange      EXHF   =      2077.93772437
  -V(xc)+E(xc)   XCENC  =      1537.76028762
  PAW double counting   =     65080.69525025   -64484.77514390
  entropy T*S    EENTRO =        -0.00589436
  eigenvalues    EBANDS =     -4721.00965320
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -979.60090047 eV

  energy without entropy =     -979.59500611  energy(sigma->0) =     -979.59795329
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  36)  ---------------------------------------


    POTLOK:  cpu time      0.3274: real time      0.3393
    SETDIJ:  cpu time      3.7253: real time      3.7270
     EDDAV:  cpu time     27.2356: real time     27.2528
       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     31.3693: real time     31.4002

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.4604946E+01  (-0.1890344E+02)
 number of electron     762.0000005 magnetization       0.0000000
 augmentation part      -13.6960974 magnetization       0.0449338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11922.72991888
  -exchange      EXHF   =      2075.63860957
  -V(xc)+E(xc)   XCENC  =      1537.97640076
  PAW double counting   =     65065.92432149   -64469.56351072
  entropy T*S    EENTRO =        -0.00053899
  eigenvalues    EBANDS =     -4715.94796027
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -984.20584676 eV

  energy without entropy =     -984.20530777  energy(sigma->0) =     -984.20557727
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2957
    SETDIJ:  cpu time      3.7133: real time      3.7153
     EDDAV:  cpu time     26.8095: real time     26.8282
       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     30.9014: real time     30.9222

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.6986383E+01  (-0.1497907E+02)
 number of electron     762.0000004 magnetization       0.0000000
 augmentation part      -14.0822483 magnetization      -0.0119556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11905.75925005
  -exchange      EXHF   =      2071.27329913
  -V(xc)+E(xc)   XCENC  =      1537.32982023
  PAW double counting   =     65049.69458447   -64455.27793797
  entropy T*S    EENTRO =        -0.05569017
  eigenvalues    EBANDS =     -4718.92103924
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -977.21946334 eV

  energy without entropy =     -977.16377317  energy(sigma->0) =     -977.19161825
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2959
    SETDIJ:  cpu time      3.7374: real time      3.7392
     EDDAV:  cpu time     27.7997: real time     27.8192
       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     31.8989: real time     31.9348

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.7906320E+01  (-0.8646694E+01)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -14.5256237 magnetization       0.0006745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11902.37431128
  -exchange      EXHF   =      2069.50637466
  -V(xc)+E(xc)   XCENC  =      1536.91944390
  PAW double counting   =     65046.13588468   -64450.03654948
  entropy T*S    EENTRO =        -0.00190588
  eigenvalues    EBANDS =     -4729.77147069
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -985.12578382 eV

  energy without entropy =     -985.12387794  energy(sigma->0) =     -985.12483088
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2960
    SETDIJ:  cpu time      3.7173: real time      3.7191
     EDDAV:  cpu time     26.8585: real time     26.8764
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9374: real time     30.9735

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.7176724E+01  (-0.1435984E+02)
 number of electron     762.0000005 magnetization       0.0000000
 augmentation part      -14.2203475 magnetization      -0.0120842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11915.41009673
  -exchange      EXHF   =      2078.67501976
  -V(xc)+E(xc)   XCENC  =      1537.86890075
  PAW double counting   =     65076.31755510   -64479.55031907
  entropy T*S    EENTRO =        -0.03833264
  eigenvalues    EBANDS =     -4720.30853721
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -977.94905977 eV

  energy without entropy =     -977.91072713  energy(sigma->0) =     -977.92989345
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2775: real time      0.2950
    SETDIJ:  cpu time      3.7171: real time      3.7190
     EDDAV:  cpu time     27.1490: real time     27.1686
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     31.1452: real time     31.1841

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.8459321E+01  (-0.1830960E+02)
 number of electron     762.0000005 magnetization       0.0000000
 augmentation part      -14.2203475 magnetization      -0.0120842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53849.61620772
  -Hartree energ DENC   =    -11919.18849598
  -exchange      EXHF   =      2073.42948016
  -V(xc)+E(xc)   XCENC  =      1537.77889238
  PAW double counting   =     65056.94224956   -64459.87361271
  entropy T*S    EENTRO =        -0.02832111
  eigenvalues    EBANDS =     -4719.96532293
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -986.40838036 eV

  energy without entropy =     -986.38005925  energy(sigma->0) =     -986.39421980
  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 -74.0656       2 -73.8151       3 -74.0548       4 -73.5455       5 -72.3792
       6 -72.0969       7 -73.7696       8 -74.4691       9 -72.9939      10 -70.6463
      11 -73.3417      12 -73.3655      13 -74.2283      14 -73.5814      15 -73.6365
      16 -68.2041      17 -77.1689      18 -72.1498      19 -66.1619      20 -73.6257
      21 -71.7266      22 -73.3065      23 -71.9094      24 -73.1109      25 -73.4917
      26 -73.7353      27 -73.6362      28 -74.5262      29 -73.7731      30 -73.0823
      31 -73.6530      32 -73.1045      33 -60.4534      34 -61.8360      35 -60.9699
      36 -59.3684      37 -61.7367      38 -61.6934      39 -60.6362      40 -61.6773
      41 -62.3704      42 -60.9844      43 -60.5868      44 -61.3821      45 -61.3344
      46 -65.4876      47 -61.3852      48 -61.5451      49 -62.1509      50 -60.0656
      51 -60.4577      52 -62.2068      53 -60.0954      54 -59.6690      55 -60.7881
      56 -61.2559      57 -61.2809      58 -61.6802      59 -61.6648      60 -62.0347
      61 -60.9999      62 -62.3872      63 -61.9109      64 -61.9557      65 -61.0781
      66 -61.9784      67 -61.5951      68 -60.5275      69 -59.4102      70 -62.1659
      71 -65.1197      72 -61.0297      73 -61.5724      74 -61.3212      75 -61.6930
      76 -61.6067      77 -61.3048      78 -62.2317      79 -61.2566      80 -60.2967
      81 -60.2859      82 -62.1968      83 -60.5674      84 -61.6687      85 -61.4697
      86 -60.5472      87 -60.3772      88 -60.8711      89 -61.4854      90 -62.0019
      91 -62.5466      92 -60.4983      93 -61.1010      94 -61.9962      95 -61.0625



 E-fermi :   6.4837     XC(G=0):  -9.3216     alpha+bet :-16.8580

 Fermi energy:         6.4775288170

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.0743      1.00000
      2     -33.0432      1.00000
      3     -31.1925      1.00000
      4     -31.1042      1.00000
      5     -30.9304      1.00000
      6     -30.9001      1.00000
      7     -30.7322      1.00000
      8     -30.7275      1.00000
      9     -30.5288      1.00000
     10     -30.5223      1.00000
     11     -30.4904      1.00000
     12     -30.4761      1.00000
     13     -30.4686      1.00000
     14     -30.4299      1.00000
     15     -30.4075      1.00000
     16     -30.3684      1.00000
     17     -30.3388      1.00000
     18     -30.3046      1.00000
     19     -30.1933      1.00000
     20     -30.1583      1.00000
     21     -30.1205      1.00000
     22     -30.0532      1.00000
     23     -29.8128      1.00000
     24     -29.7802      1.00000
     25     -29.3740      1.00000
     26     -29.3421      1.00000
     27     -29.3119      1.00000
     28     -29.1317      1.00000
     29     -28.9911      1.00000
     30     -28.5576      1.00000
     31     -27.0581      1.00000
     32     -26.1304      1.00000
     33     -22.5097      1.00000
     34     -19.4579      1.00000
     35     -17.1776      1.00000
     36     -16.9279      1.00000
     37     -16.8188      1.00000
     38     -16.7639      1.00000
     39     -16.7343      1.00000
     40     -16.6706      1.00000
     41     -16.5359      1.00000
     42     -16.4707      1.00000
     43     -16.4681      1.00000
     44     -16.3534      1.00000
     45     -16.2414      1.00000
     46     -16.1786      1.00000
     47     -16.0888      1.00000
     48     -15.9958      1.00000
     49     -15.9646      1.00000
     50     -15.9157      1.00000
     51     -15.8485      1.00000
     52     -15.8400      1.00000
     53     -15.7451      1.00000
     54     -15.6894      1.00000
     55     -15.6410      1.00000
     56     -15.6145      1.00000
     57     -15.5363      1.00000
     58     -15.5087      1.00000
     59     -15.4024      1.00000
     60     -15.3379      1.00000
     61     -15.3214      1.00000
     62     -15.1654      1.00000
     63     -15.1190      1.00000
     64     -15.0964      1.00000
     65     -14.9943      1.00000
     66     -14.9202      1.00000
     67     -14.7835      1.00000
     68     -14.7302      1.00000
     69     -14.6719      1.00000
     70     -14.6454      1.00000
     71     -14.6160      1.00000
     72     -14.4777      1.00000
     73     -14.4652      1.00000
     74     -14.3846      1.00000
     75     -14.3026      1.00000
     76     -14.2480      1.00000
     77     -14.1499      1.00000
     78     -14.0809      1.00000
     79     -14.0161      1.00000
     80     -13.9470      1.00000
     81     -13.8812      1.00000
     82     -13.6659      1.00000
     83     -13.4763      1.00000
     84     -13.4339      1.00000
     85     -13.3671      1.00000
     86     -13.2997      1.00000
     87     -13.2605      1.00000
     88     -13.0965      1.00000
     89     -13.0772      1.00000
     90     -12.9805      1.00000
     91     -12.9615      1.00000
     92     -12.8742      1.00000
     93     -12.8317      1.00000
     94     -12.7703      1.00000
     95     -12.6985      1.00000
     96     -12.6443      1.00000
     97     -12.5718      1.00000
     98     -12.4683      1.00000
     99     -12.4655      1.00000
    100     -12.3399      1.00000
    101     -12.2876      1.00000
    102     -12.2067      1.00000
    103     -12.1833      1.00000
    104     -12.1792      1.00000
    105     -12.1303      1.00000
    106     -12.0801      1.00000
    107     -12.0293      1.00000
    108     -12.0105      1.00000
    109     -11.9696      1.00000
    110     -11.9636      1.00000
    111     -11.9534      1.00000
    112     -11.8786      1.00000
    113     -11.8667      1.00000
    114     -11.8223      1.00000
    115     -11.8066      1.00000
    116     -11.7948      1.00000
    117     -11.7263      1.00000
    118     -11.6907      1.00000
    119     -11.6765      1.00000
    120     -11.6734      1.00000
    121     -11.5972      1.00000
    122     -11.5785      1.00000
    123     -11.5523      1.00000
    124     -11.5266      1.00000
    125     -11.4966      1.00000
    126     -11.4432      1.00000
    127     -11.3953      1.00000
    128     -11.3767      1.00000
    129     -11.3400      1.00000
    130     -11.2355      1.00000
    131     -11.2261      1.00000
    132     -11.1578      1.00000
    133     -11.0458      1.00000
    134     -10.9225      1.00000
    135     -10.8996      1.00000
    136     -10.8640      1.00000
    137     -10.8223      1.00000
    138     -10.7850      1.00000
    139     -10.6282      1.00000
    140     -10.5379      1.00000
    141     -10.4588      1.00000
    142     -10.3471      1.00000
    143     -10.2655      1.00000
    144     -10.2278      1.00000
    145     -10.1395      1.00000
    146     -10.0905      1.00000
    147     -10.0571      1.00000
    148     -10.0071      1.00000
    149      -9.9323      1.00000
    150      -9.8632      1.00000
    151      -9.8407      1.00000
    152      -9.7263      1.00000
    153      -9.6771      1.00000
    154      -9.6110      1.00000
    155      -9.5623      1.00000
    156      -9.5397      1.00000
    157      -9.5187      1.00000
    158      -9.4236      1.00000
    159      -9.3874      1.00000
    160      -9.3334      1.00000
    161      -9.3124      1.00000
    162      -9.3021      1.00000
    163      -9.2126      1.00000
    164      -9.1389      1.00000
    165      -9.0817      1.00000
    166      -9.0162      1.00000
    167      -8.9428      1.00000
    168      -8.8558      1.00000
    169      -8.8396      1.00000
    170      -8.7782      1.00000
    171      -8.7217      1.00000
    172      -8.6858      1.00000
    173      -8.6202      1.00000
    174      -8.5160      1.00000
    175      -8.4824      1.00000
    176      -8.3116      1.00000
    177      -8.2218      1.00000
    178      -8.1629      1.00000
    179      -8.0611      1.00000
    180      -8.0251      1.00000
    181      -7.9644      1.00000
    182      -7.9453      1.00000
    183      -7.7827      1.00000
    184      -7.6352      1.00000
    185      -7.5237      1.00000
    186      -7.4394      1.00000
    187      -7.3245      1.00000
    188      -7.1544      1.00000
    189      -7.0257      1.00000
    190      -6.9687      1.00000
    191      -6.1391      1.00000
    192      -2.4837      1.00000
    193      -2.4282      1.00000
    194      -2.0121      1.00000
    195      -1.4054      1.00000
    196      -0.0662      1.00000
    197      -0.0197      1.00000
    198       0.0725      1.00000
    199       0.1729      1.00000
    200       0.1994      1.00000
    201       0.2672      1.00000
    202       0.3156      1.00000
    203       0.4581      1.00000
    204       0.4945      1.00000
    205       0.6247      1.00000
    206       0.6308      1.00000
    207       0.6550      1.00000
    208       0.6798      1.00000
    209       0.7496      1.00000
    210       0.8048      1.00000
    211       0.8719      1.00000
    212       0.8873      1.00000
    213       0.8948      1.00000
    214       0.9492      1.00000
    215       0.9782      1.00000
    216       1.0048      1.00000
    217       1.0379      1.00000
    218       1.0418      1.00000
    219       1.0537      1.00000
    220       1.0981      1.00000
    221       1.1194      1.00000
    222       1.1546      1.00000
    223       1.1741      1.00000
    224       1.1926      1.00000
    225       1.2041      1.00000
    226       1.2604      1.00000
    227       1.2749      1.00000
    228       1.3005      1.00000
    229       1.3278      1.00000
    230       1.3340      1.00000
    231       1.3386      1.00000
    232       1.3866      1.00000
    233       1.4025      1.00000
    234       1.4084      1.00000
    235       1.4913      1.00000
    236       1.4972      1.00000
    237       1.5081      1.00000
    238       1.5443      1.00000
    239       1.5734      1.00000
    240       1.5888      1.00000
    241       1.6318      1.00000
    242       1.6539      1.00000
    243       1.6817      1.00000
    244       1.6938      1.00000
    245       1.7232      1.00000
    246       1.7426      1.00000
    247       1.7875      1.00000
    248       1.7946      1.00000
    249       1.8190      1.00000
    250       1.8609      1.00000
    251       1.8658      1.00000
    252       1.8782      1.00000
    253       1.9188      1.00000
    254       1.9534      1.00000
    255       1.9908      1.00000
    256       1.9952      1.00000
    257       2.0308      1.00000
    258       2.0511      1.00000
    259       2.0956      1.00000
    260       2.1324      1.00000
    261       2.1641      1.00000
    262       2.1932      1.00000
    263       2.2242      1.00000
    264       2.2366      1.00000
    265       2.2905      1.00000
    266       2.3270      1.00000
    267       2.3366      1.00000
    268       2.3648      1.00000
    269       2.4307      1.00000
    270       2.4455      1.00000
    271       2.4705      1.00000
    272       2.4739      1.00000
    273       2.4969      1.00000
    274       2.5288      1.00000
    275       2.5895      1.00000
    276       2.6109      1.00000
    277       2.6165      1.00000
    278       2.6531      1.00000
    279       2.6676      1.00000
    280       2.6870      1.00000
    281       2.7287      1.00000
    282       2.7443      1.00000
    283       2.7783      1.00000
    284       2.7927      1.00000
    285       2.8168      1.00000
    286       2.8501      1.00000
    287       2.8735      1.00000
    288       2.9052      1.00000
    289       2.9158      1.00000
    290       2.9540      1.00000
    291       2.9751      1.00000
    292       2.9992      1.00000
    293       3.0201      1.00000
    294       3.0489      1.00000
    295       3.0812      1.00000
    296       3.1193      1.00000
    297       3.1281      1.00000
    298       3.1719      1.00000
    299       3.1804      1.00000
    300       3.1993      1.00000
    301       3.2405      1.00000
    302       3.2808      1.00000
    303       3.2918      1.00000
    304       3.3212      1.00000
    305       3.3342      1.00000
    306       3.3532      1.00000
    307       3.3741      1.00000
    308       3.3860      1.00000
    309       3.3903      1.00000
    310       3.4352      1.00000
    311       3.4450      1.00000
    312       3.4590      1.00000
    313       3.4667      1.00000
    314       3.5062      1.00000
    315       3.5304      1.00000
    316       3.5647      1.00000
    317       3.5752      1.00000
    318       3.5978      1.00000
    319       3.6305      1.00000
    320       3.6352      1.00000
    321       3.6635      1.00000
    322       3.6867      1.00000
    323       3.7072      1.00000
    324       3.7526      1.00000
    325       3.7782      1.00000
    326       3.7871      1.00000
    327       3.8345      1.00000
    328       3.8437      1.00000
    329       3.8507      1.00000
    330       3.8993      1.00000
    331       3.9238      1.00000
    332       3.9439      1.00000
    333       3.9947      1.00000
    334       4.0208      1.00000
    335       4.0319      1.00000
    336       4.0457      1.00000
    337       4.1021      1.00000
    338       4.1250      1.00000
    339       4.1303      1.00000
    340       4.1803      1.00000
    341       4.2008      1.00000
    342       4.2455      1.00000
    343       4.2743      1.00000
    344       4.3222      1.00000
    345       4.3391      1.00000
    346       4.3678      1.00000
    347       4.3768      1.00000
    348       4.4537      1.00000
    349       4.4701      1.00000
    350       4.5094      1.00000
    351       4.5474      1.00000
    352       4.5790      1.00000
    353       4.6320      1.00000
    354       4.6376      1.00000
    355       4.6714      1.00000
    356       4.6806      1.00000
    357       4.7514      1.00000
    358       4.7654      1.00000
    359       4.8238      1.00000
    360       4.8522      1.00000
    361       4.8607      1.00000
    362       4.9036      1.00000
    363       4.9710      1.00000
    364       5.0236      1.00000
    365       5.0265      1.00000
    366       5.1326      1.00000
    367       5.1642      1.00000
    368       5.1998      1.00000
    369       5.2330      1.00000
    370       5.2471      1.00000
    371       5.3173      1.00000
    372       5.3608      1.00000
    373       5.4734      1.00000
    374       5.5110      1.00000
    375       5.5615      1.00000
    376       5.7150      1.00000
    377       5.9121      1.00000
    378       6.0142      1.00000
    379       6.1578      1.00000
    380       6.4016      0.98415
    381       6.4201      0.94786
    382       6.5303      0.06795
    383       6.6172      0.00004
    384       6.6855      0.00000
    385       6.7835      0.00000
    386       7.1840      0.00000
    387       7.5072      0.00000
    388       8.0507      0.00000
    389       8.1488      0.00000
    390       8.2046      0.00000
    391       8.2331      0.00000
    392       8.2820      0.00000
    393       8.3189      0.00000
    394       8.3447      0.00000
    395       8.3696      0.00000
    396       8.4002      0.00000
    397       8.4257      0.00000
    398       8.4508      0.00000
    399       8.4635      0.00000
    400       8.4686      0.00000
    401       8.4795      0.00000
    402       8.4954      0.00000
    403       8.5387      0.00000
    404       8.5503      0.00000
    405       8.5622      0.00000
    406       8.5805      0.00000
    407       8.5942      0.00000
    408       8.6076      0.00000
    409       8.6427      0.00000
    410       8.6587      0.00000
    411       8.6641      0.00000
    412       8.6680      0.00000
    413       8.6836      0.00000
    414       8.6971      0.00000
    415       8.7089      0.00000
    416       8.7249      0.00000
    417       8.7348      0.00000
    418       8.7537      0.00000
    419       8.7674      0.00000
    420       8.7707      0.00000
    421       8.7769      0.00000
    422       8.7793      0.00000
    423       8.7832      0.00000
    424       8.7988      0.00000
    425       8.8016      0.00000
    426       8.8140      0.00000
    427       8.8341      0.00000
    428       8.8404      0.00000
    429       8.8481      0.00000
    430       8.8586      0.00000
    431       8.8695      0.00000
    432       8.8710      0.00000
    433       8.8765      0.00000
    434       8.8885      0.00000
    435       8.8920      0.00000
    436       8.8997      0.00000
    437       8.9072      0.00000
    438       8.9090      0.00000
    439       8.9249      0.00000
    440       8.9409      0.00000
    441       8.9500      0.00000
    442       8.9538      0.00000
    443       8.9634      0.00000
    444       8.9714      0.00000
    445       8.9807      0.00000
    446       8.9874      0.00000
    447       9.0095      0.00000
    448       9.0210      0.00000
    449       9.0284      0.00000
    450       9.0414      0.00000
    451       9.0578      0.00000
    452       9.0726      0.00000
    453       9.0868      0.00000
    454       9.0917      0.00000
    455       9.1029      0.00000
    456       9.1296      0.00000
    457       9.1434      0.00000
    458       9.1690      0.00000
    459       9.1806      0.00000
    460       9.1918      0.00000
    461       9.2304      0.00000
    462       9.2340      0.00000
    463       9.3105      0.00000
    464       9.3970      0.00000
 Fermi energy:         6.4837020490

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.0742      1.00000
      2     -33.0410      1.00000
      3     -31.1875      1.00000
      4     -31.1210      1.00000
      5     -30.9332      1.00000
      6     -30.8981      1.00000
      7     -30.7374      1.00000
      8     -30.7282      1.00000
      9     -30.5288      1.00000
     10     -30.5196      1.00000
     11     -30.4928      1.00000
     12     -30.4771      1.00000
     13     -30.4684      1.00000
     14     -30.4307      1.00000
     15     -30.4085      1.00000
     16     -30.3691      1.00000
     17     -30.3404      1.00000
     18     -30.3010      1.00000
     19     -30.1939      1.00000
     20     -30.1595      1.00000
     21     -30.1227      1.00000
     22     -30.0539      1.00000
     23     -29.8124      1.00000
     24     -29.7796      1.00000
     25     -29.3739      1.00000
     26     -29.3422      1.00000
     27     -29.3128      1.00000
     28     -29.1317      1.00000
     29     -28.9912      1.00000
     30     -28.5578      1.00000
     31     -27.0599      1.00000
     32     -26.1125      1.00000
     33     -22.5087      1.00000
     34     -19.4573      1.00000
     35     -17.1783      1.00000
     36     -16.9283      1.00000
     37     -16.8198      1.00000
     38     -16.7629      1.00000
     39     -16.7334      1.00000
     40     -16.6691      1.00000
     41     -16.5358      1.00000
     42     -16.4703      1.00000
     43     -16.4679      1.00000
     44     -16.3528      1.00000
     45     -16.2412      1.00000
     46     -16.1790      1.00000
     47     -16.0873      1.00000
     48     -15.9953      1.00000
     49     -15.9636      1.00000
     50     -15.9148      1.00000
     51     -15.8479      1.00000
     52     -15.8396      1.00000
     53     -15.7438      1.00000
     54     -15.6881      1.00000
     55     -15.6402      1.00000
     56     -15.6134      1.00000
     57     -15.5364      1.00000
     58     -15.5083      1.00000
     59     -15.4023      1.00000
     60     -15.3367      1.00000
     61     -15.3231      1.00000
     62     -15.1642      1.00000
     63     -15.1181      1.00000
     64     -15.0959      1.00000
     65     -14.9937      1.00000
     66     -14.9197      1.00000
     67     -14.7828      1.00000
     68     -14.7294      1.00000
     69     -14.6717      1.00000
     70     -14.6448      1.00000
     71     -14.6158      1.00000
     72     -14.4773      1.00000
     73     -14.4656      1.00000
     74     -14.3839      1.00000
     75     -14.3017      1.00000
     76     -14.2472      1.00000
     77     -14.1498      1.00000
     78     -14.0810      1.00000
     79     -14.0156      1.00000
     80     -13.9469      1.00000
     81     -13.8814      1.00000
     82     -13.6669      1.00000
     83     -13.4759      1.00000
     84     -13.4336      1.00000
     85     -13.3668      1.00000
     86     -13.2995      1.00000
     87     -13.2601      1.00000
     88     -13.0956      1.00000
     89     -13.0766      1.00000
     90     -12.9801      1.00000
     91     -12.9594      1.00000
     92     -12.8738      1.00000
     93     -12.8309      1.00000
     94     -12.7693      1.00000
     95     -12.6976      1.00000
     96     -12.6452      1.00000
     97     -12.5719      1.00000
     98     -12.4688      1.00000
     99     -12.4654      1.00000
    100     -12.3402      1.00000
    101     -12.2878      1.00000
    102     -12.2080      1.00000
    103     -12.1842      1.00000
    104     -12.1810      1.00000
    105     -12.1299      1.00000
    106     -12.0822      1.00000
    107     -12.0284      1.00000
    108     -12.0114      1.00000
    109     -11.9707      1.00000
    110     -11.9647      1.00000
    111     -11.9538      1.00000
    112     -11.8790      1.00000
    113     -11.8664      1.00000
    114     -11.8228      1.00000
    115     -11.8049      1.00000
    116     -11.7965      1.00000
    117     -11.7266      1.00000
    118     -11.6905      1.00000
    119     -11.6776      1.00000
    120     -11.6753      1.00000
    121     -11.5978      1.00000
    122     -11.5790      1.00000
    123     -11.5524      1.00000
    124     -11.5277      1.00000
    125     -11.4966      1.00000
    126     -11.4425      1.00000
    127     -11.3962      1.00000
    128     -11.3767      1.00000
    129     -11.3406      1.00000
    130     -11.2349      1.00000
    131     -11.2271      1.00000
    132     -11.1566      1.00000
    133     -11.0452      1.00000
    134     -10.9223      1.00000
    135     -10.8969      1.00000
    136     -10.8656      1.00000
    137     -10.8220      1.00000
    138     -10.7843      1.00000
    139     -10.6277      1.00000
    140     -10.5371      1.00000
    141     -10.4575      1.00000
    142     -10.3480      1.00000
    143     -10.2646      1.00000
    144     -10.2289      1.00000
    145     -10.1385      1.00000
    146     -10.0894      1.00000
    147     -10.0582      1.00000
    148     -10.0048      1.00000
    149      -9.9321      1.00000
    150      -9.8630      1.00000
    151      -9.8406      1.00000
    152      -9.7274      1.00000
    153      -9.6763      1.00000
    154      -9.6095      1.00000
    155      -9.5622      1.00000
    156      -9.5394      1.00000
    157      -9.5193      1.00000
    158      -9.4233      1.00000
    159      -9.3884      1.00000
    160      -9.3329      1.00000
    161      -9.3123      1.00000
    162      -9.3020      1.00000
    163      -9.2117      1.00000
    164      -9.1392      1.00000
    165      -9.0811      1.00000
    166      -9.0156      1.00000
    167      -8.9425      1.00000
    168      -8.8572      1.00000
    169      -8.8415      1.00000
    170      -8.7792      1.00000
    171      -8.7214      1.00000
    172      -8.6853      1.00000
    173      -8.6202      1.00000
    174      -8.5151      1.00000
    175      -8.4844      1.00000
    176      -8.3172      1.00000
    177      -8.2201      1.00000
    178      -8.1619      1.00000
    179      -8.0622      1.00000
    180      -8.0137      1.00000
    181      -7.9625      1.00000
    182      -7.9402      1.00000
    183      -7.7789      1.00000
    184      -7.6155      1.00000
    185      -7.5101      1.00000
    186      -7.4627      1.00000
    187      -7.3178      1.00000
    188      -7.1611      1.00000
    189      -7.0317      1.00000
    190      -6.9577      1.00000
    191      -6.1416      1.00000
    192      -2.4828      1.00000
    193      -2.4270      1.00000
    194      -2.0124      1.00000
    195      -1.4046      1.00000
    196      -0.0658      1.00000
    197      -0.0181      1.00000
    198       0.0736      1.00000
    199       0.1723      1.00000
    200       0.1997      1.00000
    201       0.2675      1.00000
    202       0.3161      1.00000
    203       0.4588      1.00000
    204       0.4937      1.00000
    205       0.6251      1.00000
    206       0.6324      1.00000
    207       0.6561      1.00000
    208       0.6801      1.00000
    209       0.7494      1.00000
    210       0.8066      1.00000
    211       0.8721      1.00000
    212       0.8878      1.00000
    213       0.8963      1.00000
    214       0.9504      1.00000
    215       0.9804      1.00000
    216       1.0063      1.00000
    217       1.0370      1.00000
    218       1.0424      1.00000
    219       1.0544      1.00000
    220       1.0983      1.00000
    221       1.1196      1.00000
    222       1.1590      1.00000
    223       1.1737      1.00000
    224       1.1948      1.00000
    225       1.2036      1.00000
    226       1.2631      1.00000
    227       1.2761      1.00000
    228       1.3025      1.00000
    229       1.3302      1.00000
    230       1.3338      1.00000
    231       1.3393      1.00000
    232       1.3863      1.00000
    233       1.4028      1.00000
    234       1.4105      1.00000
    235       1.4921      1.00000
    236       1.4999      1.00000
    237       1.5091      1.00000
    238       1.5441      1.00000
    239       1.5741      1.00000
    240       1.5884      1.00000
    241       1.6306      1.00000
    242       1.6534      1.00000
    243       1.6807      1.00000
    244       1.6962      1.00000
    245       1.7227      1.00000
    246       1.7403      1.00000
    247       1.7856      1.00000
    248       1.7963      1.00000
    249       1.8167      1.00000
    250       1.8624      1.00000
    251       1.8662      1.00000
    252       1.8792      1.00000
    253       1.9195      1.00000
    254       1.9547      1.00000
    255       1.9909      1.00000
    256       1.9973      1.00000
    257       2.0325      1.00000
    258       2.0544      1.00000
    259       2.0964      1.00000
    260       2.1339      1.00000
    261       2.1652      1.00000
    262       2.1937      1.00000
    263       2.2263      1.00000
    264       2.2369      1.00000
    265       2.2897      1.00000
    266       2.3299      1.00000
    267       2.3387      1.00000
    268       2.3666      1.00000
    269       2.4310      1.00000
    270       2.4481      1.00000
    271       2.4712      1.00000
    272       2.4747      1.00000
    273       2.4947      1.00000
    274       2.5283      1.00000
    275       2.5865      1.00000
    276       2.6107      1.00000
    277       2.6148      1.00000
    278       2.6564      1.00000
    279       2.6630      1.00000
    280       2.6839      1.00000
    281       2.7289      1.00000
    282       2.7454      1.00000
    283       2.7802      1.00000
    284       2.7954      1.00000
    285       2.8168      1.00000
    286       2.8517      1.00000
    287       2.8763      1.00000
    288       2.9101      1.00000
    289       2.9178      1.00000
    290       2.9555      1.00000
    291       2.9778      1.00000
    292       3.0032      1.00000
    293       3.0218      1.00000
    294       3.0544      1.00000
    295       3.0817      1.00000
    296       3.1187      1.00000
    297       3.1330      1.00000
    298       3.1726      1.00000
    299       3.1811      1.00000
    300       3.2002      1.00000
    301       3.2440      1.00000
    302       3.2812      1.00000
    303       3.2929      1.00000
    304       3.3259      1.00000
    305       3.3333      1.00000
    306       3.3537      1.00000
    307       3.3736      1.00000
    308       3.3856      1.00000
    309       3.3930      1.00000
    310       3.4354      1.00000
    311       3.4475      1.00000
    312       3.4593      1.00000
    313       3.4670      1.00000
    314       3.5069      1.00000
    315       3.5326      1.00000
    316       3.5606      1.00000
    317       3.5727      1.00000
    318       3.6040      1.00000
    319       3.6280      1.00000
    320       3.6430      1.00000
    321       3.6653      1.00000
    322       3.6960      1.00000
    323       3.7094      1.00000
    324       3.7553      1.00000
    325       3.7806      1.00000
    326       3.7935      1.00000
    327       3.8470      1.00000
    328       3.8529      1.00000
    329       3.8592      1.00000
    330       3.9024      1.00000
    331       3.9255      1.00000
    332       3.9455      1.00000
    333       3.9951      1.00000
    334       4.0249      1.00000
    335       4.0356      1.00000
    336       4.0547      1.00000
    337       4.1047      1.00000
    338       4.1232      1.00000
    339       4.1269      1.00000
    340       4.1821      1.00000
    341       4.2093      1.00000
    342       4.2516      1.00000
    343       4.2832      1.00000
    344       4.3237      1.00000
    345       4.3405      1.00000
    346       4.3648      1.00000
    347       4.3770      1.00000
    348       4.4538      1.00000
    349       4.4705      1.00000
    350       4.5121      1.00000
    351       4.5459      1.00000
    352       4.5835      1.00000
    353       4.6347      1.00000
    354       4.6407      1.00000
    355       4.6807      1.00000
    356       4.6845      1.00000
    357       4.7491      1.00000
    358       4.7646      1.00000
    359       4.8260      1.00000
    360       4.8551      1.00000
    361       4.8631      1.00000
    362       4.9098      1.00000
    363       4.9714      1.00000
    364       5.0225      1.00000
    365       5.0320      1.00000
    366       5.1316      1.00000
    367       5.1667      1.00000
    368       5.2005      1.00000
    369       5.2325      1.00000
    370       5.2464      1.00000
    371       5.3173      1.00000
    372       5.3617      1.00000
    373       5.4755      1.00000
    374       5.5165      1.00000
    375       5.5564      1.00000
    376       5.7152      1.00000
    377       5.9100      1.00000
    378       6.0190      1.00000
    379       6.1572      1.00000
    380       6.3326      0.99999
    381       6.4480      0.84401
    382       6.5269      0.11115
    383       6.5437      0.04485
    384       6.6656      0.00000
    385       7.0007      0.00000
    386       7.1224      0.00000
    387       7.4970      0.00000
    388       7.9746      0.00000
    389       8.1907      0.00000
    390       8.2194      0.00000
    391       8.2530      0.00000
    392       8.2929      0.00000
    393       8.3201      0.00000
    394       8.3545      0.00000
    395       8.3701      0.00000
    396       8.4042      0.00000
    397       8.4415      0.00000
    398       8.4533      0.00000
    399       8.4631      0.00000
    400       8.4735      0.00000
    401       8.5029      0.00000
    402       8.5187      0.00000
    403       8.5327      0.00000
    404       8.5699      0.00000
    405       8.5726      0.00000
    406       8.5905      0.00000
    407       8.5948      0.00000
    408       8.6062      0.00000
    409       8.6186      0.00000
    410       8.6344      0.00000
    411       8.6564      0.00000
    412       8.6693      0.00000
    413       8.6930      0.00000
    414       8.7045      0.00000
    415       8.7079      0.00000
    416       8.7225      0.00000
    417       8.7341      0.00000
    418       8.7391      0.00000
    419       8.7460      0.00000
    420       8.7536      0.00000
    421       8.7658      0.00000
    422       8.7839      0.00000
    423       8.7948      0.00000
    424       8.8051      0.00000
    425       8.8206      0.00000
    426       8.8257      0.00000
    427       8.8282      0.00000
    428       8.8345      0.00000
    429       8.8482      0.00000
    430       8.8520      0.00000
    431       8.8553      0.00000
    432       8.8634      0.00000
    433       8.8786      0.00000
    434       8.8822      0.00000
    435       8.8894      0.00000
    436       8.8985      0.00000
    437       8.9042      0.00000
    438       8.9105      0.00000
    439       8.9351      0.00000
    440       8.9454      0.00000
    441       8.9509      0.00000
    442       8.9526      0.00000
    443       8.9663      0.00000
    444       8.9873      0.00000
    445       8.9933      0.00000
    446       8.9972      0.00000
    447       9.0068      0.00000
    448       9.0166      0.00000
    449       9.0357      0.00000
    450       9.0449      0.00000
    451       9.0515      0.00000
    452       9.0555      0.00000
    453       9.0724      0.00000
    454       9.0798      0.00000
    455       9.0979      0.00000
    456       9.1254      0.00000
    457       9.1351      0.00000
    458       9.1701      0.00000
    459       9.1986      0.00000
    460       9.2431      0.00000
    461       9.2919      0.00000
    462       9.3346      0.00000
    463       9.3660      0.00000
    464       9.6002      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
 21.876 -16.435  -0.047  -0.017   0.004   0.033   0.019  -0.001
-16.435   8.151   0.022   0.006  -0.003  -0.018  -0.007   0.002
 -0.047   0.022  10.716   0.001   0.002  -5.362   0.002   0.003
 -0.017   0.006   0.001  10.723   0.016   0.002  -5.367  -0.019
  0.004  -0.003   0.002   0.016  10.725   0.003  -0.019  -5.369
  0.033  -0.018  -5.362   0.002   0.003  14.053  -0.004  -0.004
  0.019  -0.007   0.002  -5.367  -0.019  -0.004  14.057   0.017
 -0.001   0.002   0.003  -0.019  -5.369  -0.004   0.017  14.058
  0.001  -0.001   0.002  -0.001  -0.014  -0.000  -0.000   0.007
  0.000  -0.001  -0.003  -0.014  -0.001   0.004   0.008  -0.000
  0.001  -0.000   0.008  -0.006  -0.001  -0.005   0.006  -0.000
  0.010  -0.004  -0.001   0.002  -0.003  -0.000  -0.000   0.004
  0.002  -0.001   0.014  -0.000   0.001  -0.008   0.000   0.000
  0.000   0.002  -0.003   0.001   0.027   0.001  -0.000  -0.016
  0.001   0.001   0.007   0.028   0.001  -0.008  -0.017  -0.000
 -0.002   0.000  -0.015   0.012   0.001   0.009  -0.013   0.000
 -0.022   0.007   0.001  -0.003   0.007  -0.000   0.001  -0.009
 -0.005   0.002  -0.027   0.000  -0.002   0.017  -0.000  -0.000
 -0.005   0.003   0.009  -0.001  -0.008  -0.000   0.000   0.005
 -0.012   0.006   0.006  -0.005  -0.005   0.000   0.004   0.003
 -0.005   0.002   0.005  -0.004   0.001  -0.001   0.003  -0.001
  0.006  -0.003   0.003  -0.016  -0.004  -0.002   0.005  -0.001
 -0.001   0.000   0.001   0.003   0.007  -0.001   0.003  -0.002
 -0.001  -0.000   0.003  -0.000   0.001  -0.002   0.002   0.003
  0.001  -0.001   0.004  -0.002  -0.012  -0.004   0.001   0.006
 -0.005   0.003   0.009  -0.001  -0.008  -0.000   0.000   0.005
 -0.012   0.006   0.006  -0.005  -0.005  -0.000   0.004   0.003
 -0.005   0.002   0.005  -0.004   0.001  -0.001   0.003  -0.001
  0.006  -0.003   0.003  -0.016  -0.004  -0.002   0.004  -0.001
 -0.001   0.000   0.001   0.003   0.007  -0.001   0.003  -0.002
 -0.001  -0.000   0.003  -0.000   0.001  -0.002   0.002   0.003
  0.001  -0.001   0.004  -0.002  -0.012  -0.004   0.001   0.006
 pseudopotential strength for first ion, spin component:           2
 21.877 -16.435  -0.048  -0.017   0.004   0.034   0.019  -0.001
-16.435   8.151   0.022   0.006  -0.003  -0.018  -0.007   0.002
 -0.048   0.022  10.715   0.001   0.002  -5.362   0.003   0.003
 -0.017   0.006   0.001  10.724   0.017   0.003  -5.368  -0.019
  0.004  -0.003   0.002   0.017  10.725   0.003  -0.019  -5.369
  0.034  -0.018  -5.362   0.003   0.003  14.053  -0.004  -0.004
  0.019  -0.007   0.003  -5.368  -0.019  -0.004  14.057   0.017
 -0.001   0.002   0.003  -0.019  -5.369  -0.004   0.017  14.058
  0.001  -0.001   0.002  -0.001  -0.014  -0.000  -0.000   0.007
 -0.000  -0.000  -0.003  -0.014  -0.001   0.004   0.008  -0.000
  0.001  -0.000   0.008  -0.006  -0.000  -0.005   0.006  -0.000
  0.010  -0.004  -0.001   0.002  -0.003  -0.000  -0.000   0.004
  0.002  -0.001   0.014   0.000   0.001  -0.008   0.000   0.000
  0.000   0.002  -0.003   0.001   0.027   0.001  -0.000  -0.016
  0.001   0.001   0.007   0.028   0.001  -0.008  -0.017  -0.000
 -0.003   0.001  -0.015   0.012   0.001   0.009  -0.013   0.000
 -0.022   0.008   0.001  -0.003   0.007  -0.000   0.001  -0.009
 -0.005   0.003  -0.027   0.000  -0.002   0.017  -0.000  -0.000
 -0.005   0.003   0.009  -0.000  -0.008  -0.000   0.000   0.005
 -0.012   0.006   0.006  -0.006  -0.004   0.000   0.004   0.003
 -0.005   0.002   0.006  -0.003   0.001  -0.001   0.003  -0.001
  0.006  -0.003   0.004  -0.016  -0.003  -0.002   0.005  -0.001
 -0.001   0.000   0.001   0.003   0.007  -0.001   0.003  -0.003
 -0.001  -0.000   0.003  -0.000   0.001  -0.002   0.002   0.003
  0.001  -0.001   0.004  -0.002  -0.012  -0.004   0.001   0.006
 -0.005   0.003   0.009  -0.000  -0.008  -0.000   0.000   0.005
 -0.012   0.006   0.006  -0.006  -0.004   0.000   0.004   0.003
 -0.005   0.002   0.006  -0.003   0.001  -0.001   0.003  -0.001
  0.006  -0.003   0.004  -0.016  -0.003  -0.002   0.005  -0.001
 -0.001   0.000   0.001   0.003   0.007  -0.001   0.003  -0.003
 -0.001  -0.000   0.003  -0.000   0.002  -0.002   0.002   0.003
  0.001  -0.001   0.004  -0.002  -0.012  -0.004   0.001   0.006
 total augmentation occupancy for first ion, spin component:           1
  1.910  -0.284  -0.005  -0.002   0.000  -0.000   0.000   0.000   0.001   0.000   0.002  -0.001  -0.002  -0.001  -0.001   0.001
 -0.284   0.915  -0.038  -0.024   0.005   0.014   0.013   0.002   0.024   0.023   0.004   0.115   0.029   0.010   0.008   0.001
 -0.005  -0.038   2.056   0.000   0.000  -0.075   0.000   0.000  -0.003  -0.030  -0.004  -0.040  -0.009  -0.000  -0.002  -0.001
 -0.002  -0.024   0.000   2.056   0.000   0.000  -0.075  -0.003  -0.041  -0.028   0.024  -0.005   0.001  -0.001   0.000   0.002
  0.000   0.005   0.000   0.000   2.060   0.000  -0.003  -0.079  -0.033  -0.040  -0.004  -0.021   0.009  -0.000  -0.001  -0.001
 -0.000   0.014  -0.075   0.000   0.000   0.017   0.001   0.001   0.004   0.018   0.003   0.024   0.004   0.001   0.004   0.000
  0.000   0.013   0.000  -0.075  -0.003   0.001   0.018   0.002   0.024   0.018  -0.004   0.004   0.000   0.005   0.003  -0.001
  0.000   0.002   0.000  -0.003  -0.079   0.001   0.002   0.019   0.019   0.024   0.001   0.015  -0.003   0.003   0.005   0.000
  0.001   0.024  -0.003  -0.041  -0.033   0.004   0.024   0.019   0.788   0.104  -0.010   0.022  -0.048   0.156   0.018  -0.002
  0.000   0.023  -0.030  -0.028  -0.040   0.018   0.018   0.024   0.104   0.775   0.026   0.033   0.005   0.018   0.152   0.006
  0.002   0.004  -0.004   0.024  -0.004   0.003  -0.004   0.001  -0.010   0.026   0.305   0.006  -0.002  -0.002   0.006   0.055
 -0.001   0.115  -0.040  -0.005  -0.021   0.024   0.004   0.015   0.022   0.033   0.006   0.805   0.013   0.008   0.010   0.002
 -0.002   0.029  -0.009   0.001   0.009   0.004   0.000  -0.003  -0.048   0.005  -0.002   0.013   0.306  -0.011   0.001  -0.001
 -0.001   0.010  -0.000  -0.001  -0.000   0.001   0.005   0.003   0.156   0.018  -0.002   0.008  -0.011   0.033   0.004  -0.001
 -0.001   0.008  -0.002   0.000  -0.001   0.004   0.003   0.005   0.018   0.152   0.006   0.010   0.001   0.004   0.032   0.001
  0.001   0.001  -0.001   0.002  -0.001   0.000  -0.001   0.000  -0.002   0.006   0.055   0.002  -0.001  -0.001   0.001   0.010
  0.003   0.017  -0.001  -0.001  -0.002   0.005   0.001   0.003   0.008   0.010   0.002   0.161   0.002   0.002   0.003   0.000
 -0.000   0.007  -0.002   0.000   0.000   0.001   0.000  -0.000  -0.011   0.001  -0.001   0.002   0.055  -0.002   0.000  -0.000
  0.004  -0.364   0.262   0.017  -0.070  -0.170  -0.017   0.012  -0.032  -0.230   0.061  -0.372  -0.229  -0.004  -0.048   0.012
 -0.001  -0.941   0.063   0.008   0.007  -0.064  -0.037  -0.029  -0.685  -0.215  -0.081  -0.674   0.080  -0.154  -0.049  -0.015
 -0.007  -0.271   0.173   0.009   0.023  -0.118  -0.032  -0.008  -0.098  -0.088  -0.190  -0.393   0.013  -0.022  -0.020  -0.032
 -0.021   0.415   0.021  -0.328  -0.042   0.006   0.198   0.037   0.520   0.206  -0.185   0.020  -0.000   0.107   0.039  -0.035
  0.007  -0.082   0.021   0.080   0.179  -0.009  -0.037  -0.123  -0.194  -0.415  -0.063  -0.052   0.008  -0.037  -0.084  -0.015
 -0.010   0.006   0.040   0.041   0.045  -0.007  -0.024  -0.011   0.059  -0.136   0.001   0.076  -0.238   0.016  -0.028   0.002
 -0.005   0.117  -0.034  -0.015  -0.211   0.053   0.025   0.139   0.035   0.501  -0.009   0.210  -0.013   0.005   0.103  -0.001
 -0.006   0.406  -0.327  -0.017   0.086   0.192   0.017  -0.016   0.038   0.252  -0.064   0.413   0.257   0.005   0.052  -0.013
 -0.004   1.036  -0.093  -0.007  -0.002   0.075   0.037   0.028   0.730   0.228   0.093   0.749  -0.083   0.164   0.053   0.016
  0.006   0.308  -0.216  -0.013  -0.024   0.133   0.034   0.008   0.105   0.093   0.214   0.433  -0.012   0.023   0.021   0.036
  0.024  -0.447  -0.027   0.406   0.066  -0.004  -0.224  -0.046  -0.576  -0.237   0.204  -0.020   0.002  -0.116  -0.044   0.038
 -0.007   0.084  -0.022  -0.101  -0.227   0.009   0.044   0.139   0.225   0.462   0.063   0.051  -0.011   0.041   0.091   0.016
  0.011  -0.007  -0.045  -0.049  -0.054   0.008   0.027   0.014  -0.059   0.153   0.001  -0.082   0.255  -0.016   0.031  -0.002
  0.006  -0.126   0.042   0.027   0.263  -0.057  -0.030  -0.157  -0.045  -0.551   0.010  -0.223   0.012  -0.006  -0.112   0.001
 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   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.003  -0.004  -0.000   0.001   0.001  -0.001  -0.001   0.000  -0.000   0.001   0.002  -0.001   0.000  -0.000   0.000
  0.000  -0.001  -0.000   0.001   0.001  -0.000  -0.001  -0.001  -0.006  -0.001   0.001   0.003  -0.001  -0.001  -0.000   0.000
 -0.000   0.000  -0.002   0.002   0.001   0.001  -0.000  -0.000  -0.002   0.000  -0.003   0.002   0.002  -0.000  -0.000  -0.000
  0.000   0.005  -0.003   0.001   0.001   0.001  -0.000  -0.001  -0.002  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000
  0.000  -0.004   0.003   0.000  -0.004  -0.001   0.001   0.002   0.008   0.007  -0.001  -0.005   0.000   0.001   0.001  -0.000
  0.000   0.002  -0.004  -0.002  -0.003   0.001   0.001   0.001   0.005   0.005   0.002   0.004  -0.001   0.001   0.000   0.000
 -0.000   0.002   0.002  -0.002   0.003  -0.000   0.000  -0.001  -0.000  -0.002   0.005  -0.003   0.002  -0.000  -0.000   0.001
  0.000  -0.004   0.004   0.000  -0.001  -0.001   0.001   0.001   0.000   0.001  -0.001  -0.002   0.001  -0.000   0.000  -0.000
 -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.001   0.006   0.001  -0.001  -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   0.002  -0.000   0.003  -0.003  -0.002   0.000   0.000   0.000
 -0.000  -0.005   0.002  -0.001  -0.001  -0.001   0.001   0.001   0.003   0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.000   0.004  -0.003  -0.001   0.005   0.001  -0.000  -0.002  -0.008  -0.007   0.001   0.006  -0.000  -0.001  -0.001   0.000
 -0.000  -0.001   0.003   0.002   0.003  -0.001  -0.001  -0.001  -0.005  -0.005  -0.002  -0.004   0.001  -0.001  -0.000  -0.000
  0.000  -0.002  -0.001   0.002  -0.003   0.000  -0.000   0.001   0.000   0.002  -0.005   0.003  -0.002   0.000   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     -35.21     11.73
 species Ce NT=   1 L=   0     0.990    -0.093
 species Ce NT=   1 L=   1     0.969     0.003
 species Ce NT=   1 L=   2     0.726    -0.773
 species Ce NT=   1 L=   3     0.953     0.961
 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   5.841   1.003   0.837   9.715
    2        2.026   5.830   0.907   0.768   9.531
    3        2.051   5.836   1.072   0.852   9.812
    4        2.040   5.847   1.031   0.827   9.746
    5        2.055   5.850   1.170   0.900   9.975
    6        2.050   5.833   1.125   0.872   9.880
    7        2.031   5.830   0.936   0.802   9.599
    8        2.052   5.834   1.101   0.929   9.916
    9        2.130   5.720   2.511   2.008  12.369
   10        2.097   5.816   1.551   1.255  10.720
   11        2.067   5.864   1.238   0.978  10.146
   12        2.050   5.833   1.064   0.867   9.814
   13        2.036   5.830   0.976   0.799   9.641
   14        2.025   5.834   0.896   0.765   9.521
   15        2.034   5.841   1.017   0.831   9.723
   16        2.072   5.806   0.751   0.403   9.033
   17        2.121   5.786   0.880   4.558  13.344
   18        2.058   5.830   1.204   0.953  10.044
   19        2.078   5.840   0.755   0.755   9.428
   20        2.072   5.785   1.265   0.947  10.070
   21        2.087   5.811   1.478   1.068  10.445
   22        2.045   5.834   1.067   0.822   9.768
   23        2.085   5.868   1.413   1.083  10.449
   24        2.035   5.842   0.972   0.803   9.653
   25        2.033   5.833   0.947   0.794   9.606
   26        2.029   5.835   0.904   0.707   9.474
   27        2.029   5.831   0.923   0.751   9.533
   28        2.038   5.836   0.920   0.800   9.595
   29        2.028   5.837   0.895   0.730   9.490
   30        2.036   5.845   0.985   0.805   9.671
   31        2.034   5.848   1.009   0.809   9.700
   32        2.050   5.856   1.113   0.893   9.911
   33        1.594   3.304   0.000   0.000   4.898
   34        1.578   3.470   0.000   0.000   5.048
   35        1.578   3.480   0.000   0.000   5.059
   36        1.579   3.258   0.000   0.000   4.837
   37        1.580   3.532   0.000   0.000   5.113
   38        1.586   3.536   0.000   0.000   5.122
   39        1.583   3.494   0.000   0.000   5.077
   40        1.587   3.540   0.000   0.000   5.127
   41        1.593   3.594   0.000   0.000   5.187
   42        1.573   3.476   0.000   0.000   5.050
   43        1.574   3.469   0.000   0.000   5.043
   44        1.582   3.418   0.000   0.000   5.000
   45        1.583   3.496   0.000   0.000   5.079
   46        1.660   3.757   0.000   0.000   5.417
   47        1.583   3.526   0.000   0.000   5.110
   48        1.584   3.514   0.000   0.000   5.098
   49        1.587   3.557   0.000   0.000   5.144
   50        1.578   3.467   0.000   0.000   5.045
   51        1.579   3.446   0.000   0.000   5.024
   52        1.596   3.563   0.000   0.000   5.159
   53        1.578   3.464   0.000   0.000   5.042
   54        1.580   3.422   0.000   0.000   5.001
   55        1.579   3.457   0.000   0.000   5.036
   56        1.576   3.477   0.000   0.000   5.054
   57        1.586   3.525   0.000   0.000   5.111
   58        1.589   3.556   0.000   0.000   5.144
   59        1.581   3.515   0.000   0.000   5.096
   60        1.598   3.490   0.000   0.000   5.089
   61        1.580   3.447   0.000   0.000   5.027
   62        1.592   3.580   0.000   0.000   5.172
   63        1.593   3.504   0.000   0.000   5.098
   64        1.583   3.498   0.000   0.000   5.081
   65        1.584   3.538   0.000   0.000   5.122
   66        1.590   3.588   0.000   0.000   5.178
   67        1.591   3.560   0.000   0.000   5.151
   68        1.593   3.420   0.000   0.000   5.013
   69        1.575   3.381   0.000   0.000   4.956
   70        1.586   3.544   0.000   0.000   5.130
   71        1.647   3.735   0.000   0.000   5.382
   72        1.630   3.351   0.000   0.000   4.981
   73        1.590   3.544   0.000   0.000   5.133
   74        1.576   3.487   0.000   0.000   5.063
   75        1.587   3.512   0.000   0.000   5.100
   76        1.578   3.491   0.000   0.000   5.069
   77        1.573   3.387   0.000   0.000   4.960
   78        1.590   3.544   0.000   0.000   5.134
   79        1.579   3.437   0.000   0.000   5.016
   80        1.576   3.365   0.000   0.000   4.941
   81        1.573   3.425   0.000   0.000   4.998
   82        1.597   3.566   0.000   0.000   5.163
   83        1.578   3.460   0.000   0.000   5.038
   84        1.601   3.574   0.000   0.000   5.175
   85        1.582   3.520   0.000   0.000   5.102
   86        1.580   3.478   0.000   0.000   5.059
   87        1.577   3.472   0.000   0.000   5.049
   88        1.576   3.487   0.000   0.000   5.064
   89        1.582   3.497   0.000   0.000   5.079
   90        1.590   3.537   0.000   0.000   5.127
   91        1.602   3.601   0.000   0.000   5.203
   92        1.575   3.468   0.000   0.000   5.043
   93        1.583   3.506   0.000   0.000   5.089
   94        1.582   3.515   0.000   0.000   5.097
   95        1.588   3.538   0.000   0.000   5.127
--------------------------------------------------
tot        165.670 406.924  35.079  31.973 639.647



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.001  -0.000  -0.001  -0.001  -0.003
    2       -0.000   0.000   0.000  -0.001  -0.001
    3       -0.000   0.000  -0.000  -0.003  -0.004
    4        0.000  -0.000  -0.000   0.001   0.001
    5        0.000  -0.001   0.000   0.001   0.001
    6        0.000  -0.001  -0.001  -0.001  -0.002
    7        0.000   0.000  -0.000  -0.002  -0.002
    8       -0.000   0.000  -0.001  -0.004  -0.005
    9        0.000   0.000   0.001   0.000   0.001
   10        0.000   0.002   0.002   0.015   0.019
   11       -0.000  -0.000  -0.000  -0.001  -0.001
   12       -0.000   0.000   0.001   0.009   0.010
   13        0.000  -0.000  -0.001  -0.003  -0.004
   14        0.000   0.000   0.000  -0.002  -0.001
   15       -0.000  -0.000  -0.000   0.000   0.000
   16       -0.002   0.000   0.001  -0.000  -0.000
   17       -0.001  -0.000   0.001  -0.138  -0.139
   18       -0.000  -0.000   0.001  -0.004  -0.003
   19       -0.001   0.001   0.002  -0.010  -0.008
   20       -0.001  -0.000   0.001   0.003   0.003
   21       -0.000  -0.000  -0.000   0.003   0.002
   22       -0.000   0.001   0.001  -0.003  -0.002
   23        0.000  -0.000   0.000   0.000   0.001
   24       -0.000   0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000   0.001   0.001
   26        0.000  -0.000  -0.000   0.000   0.000
   27       -0.000   0.000   0.002   0.007   0.010
   28        0.003  -0.001  -0.001  -0.012  -0.011
   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  -0.001  -0.001
   32        0.000   0.000   0.000  -0.000   0.000
   33       -0.000   0.017   0.000   0.000   0.017
   34        0.000   0.004   0.000   0.000   0.004
   35        0.000   0.000   0.000   0.000   0.000
   36        0.001   0.032   0.000   0.000   0.033
   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   0.001   0.000   0.000   0.001
   41        0.000   0.004   0.000   0.000   0.004
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.002   0.000   0.000   0.002
   44       -0.000  -0.003   0.000   0.000  -0.003
   45       -0.000  -0.002   0.000   0.000  -0.002
   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   0.003   0.000   0.000   0.003
   50       -0.000  -0.001   0.000   0.000  -0.001
   51        0.000   0.001   0.000   0.000   0.001
   52        0.000  -0.000   0.000   0.000  -0.000
   53        0.000  -0.002   0.000   0.000  -0.002
   54        0.000   0.000   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   0.000   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   0.001   0.000   0.000   0.001
   64        0.000   0.001   0.000   0.000   0.001
   65        0.000  -0.002   0.000   0.000  -0.002
   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  -0.009   0.000   0.000  -0.009
   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   0.000   0.000   0.000   0.000
   72       -0.000   0.032   0.000   0.000   0.031
   73       -0.000   0.000   0.000   0.000   0.000
   74        0.000   0.000   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   0.016   0.000   0.000   0.016
   78        0.000   0.001   0.000   0.000   0.001
   79        0.000  -0.004   0.000   0.000  -0.004
   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   0.000   0.000   0.000   0.000
   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   0.001   0.000   0.000   0.001
   88        0.000   0.001   0.000   0.000   0.001
   89       -0.000   0.003   0.000   0.000   0.003
   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   0.001   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   0.103   0.009  -0.143  -0.033

    CHARGE:  cpu time      0.0764: real time      0.0764
    FORLOC:  cpu time      0.0147: real time      0.0147
    FORHF :  cpu time     54.9512: real time     54.9854
    FORNL :  cpu time      0.6453: real time      0.6462
    STRESS:  cpu time      1.9538: real time      1.9553
    FORCOR:  cpu time      0.2724: real time      0.2728
    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  -17460.25678-18587.28372-17802.48063   455.90978  -121.26491  -262.40621
  Hartree  4181.07293  3598.36469  4112.58647   199.20509    48.06903  -163.02779
  E(xc)   -2780.08388 -2780.68008 -2780.51068     1.52281    -0.27428    -0.30120
  Local   -2800.72507 -1137.49606 -2419.33766  -641.89745    38.46308   424.21921
  n-local   811.62070   815.69429   815.02122   -30.14047    13.80631     4.58360
  augment  -505.82262  -509.34515  -508.16856    -7.14427    -0.46026    -2.25673
  Kinetic 15535.36036 15538.36626 15529.12981    20.60961   -10.88169   -14.58345
  Fock    -1005.52378  -992.08103  -993.70854    -5.25849     4.27503     6.28003
  -------------------------------------------------------------------------------------
  Total     335.81395   305.71130   312.70353    -7.19340   -28.26769    -7.49254
  in kB     435.35649   396.33076   405.39563    -9.32567   -36.64685    -9.71349
  external pressure =      412.36 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
 -----------------------------------------------------------------------------------------------
   -.793E+02 -.309E+02 -.187E+02   0.736E+02 0.325E+02 0.187E+02   0.919E-01 -.159E+01 -.890E+00   0.524E+01 -.194E-01 -.138E+01
   -.318E+02 -.105E+03 -.234E+02   0.244E+02 0.113E+03 0.198E+02   0.179E+01 -.975E+00 -.622E+00   0.369E+01 -.314E+01 0.367E+01
   0.607E+01 0.847E+01 -.113E+03   -.131E+02 -.171E+02 0.105E+03   -.132E+01 0.548E+00 0.435E+01   0.683E+01 0.509E+01 0.519E+01
   0.263E+02 -.578E+02 -.260E+02   -.186E+02 0.550E+02 0.218E+02   0.571E+00 -.518E+00 0.102E+01   -.477E+01 0.421E+01 0.178E+01
   0.100E+02 -.136E+03 0.197E+02   -.323E+01 0.158E+03 -.825E+01   0.104E+01 0.147E+01 -.251E+01   -.645E+01 -.215E+02 -.139E+02
   -.127E+03 -.337E+02 -.954E+02   0.102E+03 0.323E+02 0.114E+03   0.150E+01 0.406E+01 -.974E+00   0.264E+02 -.262E+01 -.179E+02
   0.111E+03 0.129E+03 -.716E+02   -.109E+03 -.135E+03 0.725E+02   -.217E+01 -.295E+00 0.744E+00   -.786E+00 0.319E+01 0.499E+00
   0.124E+03 -.539E+02 -.412E+02   -.121E+03 0.466E+02 0.357E+02   -.144E+01 0.480E+00 0.297E+01   -.661E+01 0.403E+01 0.215E+01
   0.713E+02 -.592E+03 0.237E+03   -.911E+02 0.620E+03 -.255E+03   -.274E+01 0.332E+01 -.363E+01   0.173E+02 -.122E+02 0.400E+01
   0.286E+02 -.633E+02 0.243E+03   -.221E+02 0.776E+02 -.269E+03   0.239E+01 0.390E+01 -.455E+01   -.690E+01 -.120E+02 0.208E+02
   -.116E+03 0.255E+02 0.115E+02   0.114E+03 -.317E+02 -.720E+01   0.655E-01 0.945E+00 -.811E+00   0.665E+01 -.225E+00 0.144E+01
   0.146E+03 0.860E+01 0.394E+02   -.151E+03 -.128E+02 -.278E+02   -.397E+01 -.471E+00 -.393E+00   0.852E+01 0.666E+01 -.101E+02
   -.101E+03 -.499E+02 0.423E+02   0.943E+02 0.492E+02 -.379E+02   0.234E+01 0.343E+00 -.140E+01   0.381E+01 0.101E+01 -.445E+01
   0.676E+02 0.220E+02 -.120E+02   -.432E+02 -.185E+02 0.270E+02   -.317E+00 0.630E+00 -.307E+00   -.245E+02 -.413E+01 -.162E+02
   0.663E+02 0.123E+03 -.417E+02   -.695E+02 -.146E+03 0.553E+02   -.192E+01 -.114E+01 0.473E+00   0.203E+01 0.220E+02 -.166E+02
   -.669E+02 -.521E+02 -.150E+01   0.925E+02 0.748E+02 -.501E+01   0.163E+01 -.575E-01 -.452E+00   -.258E+02 -.197E+02 0.715E+01
   -.151E+03 0.178E+03 -.226E+03   0.154E+03 -.175E+03 0.223E+03   0.257E+01 -.347E+00 0.572E+01   -.529E+01 -.170E+01 -.234E+01
   -.153E+03 0.550E+02 -.442E+02   0.127E+03 -.758E+02 0.406E+02   0.185E+01 0.326E+01 0.134E+01   0.306E+02 0.180E+02 0.467E+01
   0.121E+03 -.558E+02 0.145E+02   -.113E+03 0.488E+02 -.149E+02   -.677E+00 0.665E+00 0.505E+00   -.683E+01 0.590E+01 -.191E+01
   -.141E+03 -.332E+03 0.187E+03   0.142E+03 0.352E+03 -.195E+03   0.432E+01 0.448E+01 -.335E+01   -.809E+01 -.227E+02 0.142E+02
   0.137E+03 0.240E+03 0.239E+03   -.163E+03 -.242E+03 -.246E+03   -.378E+01 -.426E+01 -.262E+01   0.281E+02 0.477E+01 0.648E+01
   0.138E+03 -.497E+02 0.840E+02   -.134E+03 0.493E+02 -.827E+02   -.427E+01 0.142E+01 0.440E+00   -.207E+01 0.505E-01 -.235E+01
   0.647E+02 -.133E+03 0.127E+01   -.637E+02 0.134E+03 0.671E+01   -.154E-01 0.355E+01 -.878E+00   -.303E+01 0.209E+01 -.326E+01
   -.158E+02 -.970E+02 0.490E+02   0.974E+01 0.104E+03 -.456E+02   -.781E+00 -.419E+00 -.166E+01   0.603E+01 -.358E+01 -.146E+01
   0.253E+02 0.795E+02 -.357E+02   -.259E+02 -.767E+02 0.468E+02   -.140E+01 -.110E+01 -.172E+01   0.110E+00 -.142E+01 -.610E+01
   0.289E+02 0.336E+02 0.679E+02   -.621E+01 -.578E+02 -.713E+02   0.265E+00 0.216E+00 -.828E+00   -.229E+02 0.232E+02 0.390E+01
   -.986E+02 0.459E+02 0.364E+02   0.133E+03 -.427E+02 -.527E+02   0.222E+00 0.912E+00 0.128E+01   -.352E+02 -.639E+01 0.150E+02
   -.180E+01 0.116E+03 0.102E+03   0.532E+01 -.139E+03 -.119E+03   0.712E+00 0.417E+00 0.288E+00   -.287E+01 0.205E+02 0.141E+02
   0.242E+02 -.398E+02 -.745E+02   -.149E+02 0.485E+02 0.817E+02   -.598E-01 -.630E+00 0.125E+01   -.710E+01 -.722E+01 -.560E+01
   -.124E+02 0.109E+03 -.569E+01   0.123E+02 -.111E+03 0.934E+01   0.405E+00 -.291E+00 0.309E+00   -.300E+00 -.211E+00 -.217E+01
   -.104E+03 0.114E+03 -.629E+02   0.986E+02 -.121E+03 0.670E+02   0.173E+00 -.358E+00 -.274E+00   0.625E+01 0.378E+01 -.323E+01
   0.324E+02 0.607E+02 -.555E+02   -.272E+02 -.685E+02 0.610E+02   0.864E-01 -.278E+00 0.116E+01   -.598E+01 0.690E+01 -.478E+01
   -.836E+02 0.337E+02 0.493E+02   0.974E+02 -.266E+02 -.452E+02   -.159E+00 -.196E+01 -.186E+01   -.100E+02 -.650E+01 -.296E+01
   -.399E+02 0.586E+02 0.270E+02   0.689E+02 -.847E+02 -.518E+02   -.208E+01 -.246E+01 0.164E+01   -.264E+02 0.279E+02 0.231E+02
   -.364E+02 0.109E+02 0.478E+02   0.476E+02 -.749E+01 -.557E+02   -.444E+01 0.346E+00 0.154E+01   -.756E+01 -.457E+01 0.594E+01
   0.475E+02 0.214E+01 0.558E+02   -.606E+02 0.220E+01 -.605E+02   0.318E+00 0.864E+00 0.138E+01   0.125E+02 -.287E+01 0.289E+01
   0.433E+02 -.412E+02 0.330E+02   -.471E+02 0.387E+02 -.370E+02   0.194E+01 -.301E+01 -.885E+00   0.272E+01 0.720E+01 0.513E+01
   0.427E+02 -.652E+02 0.844E+02   -.301E+02 0.673E+02 -.875E+02   0.290E+01 0.222E+01 0.294E+00   -.175E+02 -.486E+01 0.185E+01
   -.186E+02 0.506E+02 0.343E+02   0.138E+02 -.539E+02 -.313E+02   0.974E+00 0.190E+01 0.801E+00   0.657E+01 -.402E+00 -.278E+01
   -.602E+01 0.642E+02 -.233E+02   0.105E+02 -.647E+02 0.294E+02   -.355E+00 -.339E+01 -.363E+01   -.298E+01 0.648E+00 -.223E+01
   0.799E+02 -.167E+02 0.432E+02   -.774E+02 0.132E+02 -.391E+02   0.314E+01 -.385E+01 -.188E+01   -.772E+01 0.720E+01 -.548E+01
   0.556E+01 0.216E+02 -.298E+02   -.213E+01 -.187E+02 0.327E+02   -.130E+01 -.124E+01 -.115E+01   -.220E+01 -.270E+01 -.190E+01
   0.271E+02 0.240E+02 -.516E+02   -.229E+02 -.270E+02 0.611E+02   0.500E+00 -.758E+00 -.209E+01   -.464E+01 0.403E+01 -.713E+01
   0.427E+02 0.207E+02 -.456E+02   -.729E+01 0.236E+02 0.760E+02   0.322E+01 0.271E+01 0.133E+01   -.403E+02 -.464E+02 -.304E+02
   0.296E+02 0.541E+02 0.545E+01   -.362E+02 -.618E+02 -.801E+01   -.815E+00 0.267E+01 0.926E-01   0.548E+01 0.614E+01 0.368E+01
   -.234E+03 -.336E+02 -.440E+02   0.273E+03 0.136E+02 0.627E+02   -.242E+02 0.115E+02 -.108E+02   0.661E+01 -.389E-01 0.156E+01
   0.130E+02 0.403E+02 0.360E+02   -.178E+02 -.429E+02 -.415E+02   -.325E+00 0.101E+01 0.250E+01   0.471E+01 0.325E+01 0.318E+01
   -.976E+02 0.454E+02 0.304E+02   0.991E+02 -.495E+02 -.310E+02   -.276E+01 0.228E+01 0.195E+01   0.295E+01 0.741E+00 -.117E+01
   0.551E+01 0.430E+02 -.251E+02   -.673E+01 -.456E+02 0.327E+02   -.138E+01 0.406E+01 -.809E+00   0.399E+01 -.413E+01 -.618E+01
   0.212E+02 0.126E+02 0.307E+02   -.272E+02 -.109E+02 -.245E+02   0.103E+01 0.188E+01 -.232E+01   0.402E+01 -.414E+01 -.595E+01
   -.187E+02 0.164E+02 -.784E+02   0.131E+02 -.205E+02 0.840E+02   0.295E+01 0.461E+01 -.296E+01   0.289E+01 0.805E+00 -.191E+01
   0.285E+02 -.217E+02 -.403E+01   -.267E+02 0.207E+02 0.503E+01   -.149E+01 0.812E+00 0.429E+00   -.145E+01 0.253E+01 -.173E+01
   0.635E+02 -.903E+02 0.158E+02   -.590E+02 0.938E+02 -.168E+02   -.331E+01 -.695E+00 0.300E+01   -.305E+01 -.172E+01 -.183E+01
   0.461E+02 0.397E+02 -.818E+02   -.593E+02 -.401E+02 0.845E+02   0.359E+01 0.644E+00 -.628E+01   0.102E+02 -.205E+01 0.300E+01
   0.387E+02 0.167E+02 0.190E+02   -.347E+02 -.216E+02 -.200E+02   0.510E+01 0.313E+01 -.977E+00   -.826E+01 0.273E+01 0.121E+01
   0.736E+02 0.215E+02 -.501E+01   -.712E+02 -.294E+02 0.265E+01   0.293E+01 -.672E+00 0.343E+01   -.621E+01 0.840E+01 -.107E+01
   -.303E+02 -.108E+03 0.207E+02   0.310E+02 0.110E+03 -.196E+02   -.799E+00 0.131E+01 -.383E+01   0.864E+00 -.233E+01 0.743E+00
   -.593E+02 0.233E+02 -.745E+02   0.592E+02 -.233E+02 0.806E+02   0.104E+01 -.366E+01 -.172E+01   0.145E+01 0.236E+01 -.219E+01
   -.422E+02 -.262E+02 -.175E+02   0.402E+02 0.269E+02 0.192E+02   -.909E-01 -.106E+01 0.221E+00   0.258E+01 -.791E+00 -.124E+01
   0.300E+01 0.111E+03 0.177E+02   -.458E+02 -.154E+03 -.325E+01   -.252E+01 0.316E+01 0.468E+01   0.411E+02 0.357E+02 -.225E+02
   0.678E+01 0.703E+02 -.202E+02   -.141E+02 -.769E+02 0.221E+02   0.413E+01 0.621E+01 -.338E+01   0.288E+01 0.520E+00 0.127E+01
   -.326E+02 -.681E+02 0.137E+02   0.322E+02 0.667E+02 -.249E+02   -.519E+01 -.358E+01 -.309E-01   0.637E+01 0.512E+01 0.102E+02
   -.617E+02 -.136E+03 -.393E+02   0.642E+02 0.150E+03 0.385E+02   -.103E+01 -.674E+01 0.508E+01   0.138E+01 -.581E+01 -.326E+01
   -.150E+01 -.133E+03 -.354E+02   -.429E+01 0.142E+03 0.362E+02   0.145E+01 -.750E+01 -.106E+01   0.517E+01 -.522E+00 0.110E+01
   0.114E+02 0.166E+02 0.135E+02   -.781E+01 -.369E+01 -.209E+02   0.161E+01 0.347E+00 -.282E+01   -.460E+01 -.144E+02 0.909E+01
   0.190E+01 0.191E+02 0.455E+01   -.112E+02 -.290E+02 0.164E+01   -.237E+01 0.981E+00 -.144E+01   0.117E+02 0.654E+01 -.405E+01
   0.737E+02 -.129E+02 -.916E+02   -.667E+02 0.931E+01 0.912E+02   0.634E+00 0.165E+01 -.101E+01   -.103E+02 -.277E-01 0.483E+01
   -.536E+02 0.509E+02 -.187E+03   0.332E+02 -.372E+02 0.217E+03   -.211E+01 0.664E+01 -.332E+00   0.213E+02 -.220E+02 -.254E+02
   -.755E+02 0.383E+02 0.291E+02   0.712E+02 -.429E+02 -.320E+02   -.276E+01 0.210E+01 -.352E+00   0.854E+01 0.250E+01 0.196E+01
   -.135E+02 0.617E+02 -.451E+02   0.169E+02 -.702E+02 0.433E+02   -.225E+01 0.366E+01 0.814E+00   -.899E+00 0.318E+01 0.204E+01
   0.149E+03 -.889E+02 -.281E+02   -.178E+03 0.822E+02 0.389E+02   0.139E+02 0.764E+01 -.754E+01   0.219E+01 -.514E+01 0.324E+01
   0.251E+03 0.150E+03 -.305E+02   -.280E+03 -.164E+03 0.492E+02   0.871E+01 0.326E+01 -.102E+02   0.109E+02 0.739E+00 0.147E+01
   -.195E+02 0.352E+01 0.659E+02   0.303E+02 -.487E+01 -.741E+02   0.174E+01 0.357E+01 0.464E+01   -.104E+02 -.147E+01 0.336E+01
   -.539E+02 -.774E+02 0.294E+01   0.494E+02 0.807E+02 -.148E+01   0.157E+01 -.223E+01 0.491E-01   0.405E+01 -.432E+00 -.102E+01
   0.196E+01 -.127E+01 -.344E+02   -.125E+00 0.549E+01 0.366E+02   0.164E+01 -.175E+01 0.685E+01   -.276E+01 -.254E+01 -.673E+01
   0.104E+02 -.687E+02 -.665E+00   -.923E+01 0.732E+02 0.945E+00   -.137E+01 -.318E+01 0.186E+01   -.279E+00 -.622E+00 -.175E+01
   0.425E+02 -.318E+02 0.830E+01   -.736E+01 0.556E+00 0.247E+02   0.155E+01 -.485E+01 0.484E+01   -.371E+02 0.371E+02 -.376E+02
   -.626E+02 0.178E+02 -.159E+02   0.633E+02 -.227E+02 0.189E+02   -.375E+01 0.266E-01 -.804E+00   0.439E+01 0.532E+01 -.165E+01
   -.614E+02 -.232E+02 0.178E+02   0.964E+02 0.550E+02 -.304E+02   0.366E+01 0.320E+01 -.230E+01   -.380E+02 -.341E+02 0.144E+02
   0.326E+02 0.117E+03 0.390E+02   -.574E+02 -.138E+03 -.618E+02   -.280E+01 -.803E+00 -.117E+01   0.257E+02 0.216E+02 0.231E+02
   -.829E+02 0.491E+02 0.334E+02   0.812E+02 -.497E+02 -.380E+02   -.128E+01 0.973E+00 0.353E+01   0.377E+01 -.547E+00 0.139E+01
   0.777E+02 -.122E+02 -.444E+02   -.767E+02 0.961E+01 0.575E+02   0.394E+01 0.652E+01 -.862E+01   -.834E+01 -.666E+01 -.280E+01
   0.272E+02 0.112E+02 0.933E+02   -.341E+02 -.773E+01 -.997E+02   0.189E-01 -.115E+01 -.145E+01   0.551E+01 -.355E+01 0.785E+01
   -.801E+02 -.500E+02 -.271E+02   0.859E+02 0.617E+02 0.378E+02   -.470E+01 -.682E+01 -.322E+01   0.424E+01 0.225E+00 -.371E+01
   0.280E+02 -.794E+02 0.117E+02   -.297E+02 0.759E+02 -.709E+01   0.320E+00 0.217E+01 -.102E+01   0.195E+01 0.533E+01 -.447E+01
   -.139E+02 -.676E+02 -.111E+02   0.869E+01 0.700E+02 0.104E+02   0.573E+01 -.818E+00 0.300E+01   0.711E+00 -.156E+01 -.184E+01
   -.570E+02 -.319E+02 -.160E+02   0.552E+02 0.373E+02 0.172E+02   -.290E-01 -.398E+01 0.522E+00   0.314E+01 -.147E+01 -.161E+01
   0.113E+01 0.608E+02 -.449E+02   0.373E+01 -.639E+02 0.477E+02   -.164E+01 0.165E+01 -.677E+00   -.263E+01 0.110E+01 -.212E+01
   0.165E+02 0.159E+02 0.419E+02   -.593E+01 -.258E+02 -.493E+02   -.293E+00 -.209E+01 0.148E+01   -.113E+02 0.123E+02 0.727E+01
   0.414E+01 0.799E+02 0.530E+02   0.143E+01 -.878E+02 -.579E+02   -.487E+00 0.393E+01 -.124E+01   -.489E+01 0.356E+01 0.351E+01
   -.275E+02 0.704E+02 0.494E+02   0.292E+02 -.754E+02 -.504E+02   -.190E+01 -.143E+01 -.173E+01   0.139E+01 0.213E+01 0.245E+00
   0.221E+02 0.221E+02 -.653E+01   -.164E+02 -.194E+02 0.113E+02   -.110E+01 0.177E+01 0.114E+01   -.489E+01 -.485E+01 -.564E+01
   -.284E+02 0.423E+02 -.122E+02   0.256E+02 -.488E+02 0.177E+02   -.279E+01 0.379E+01 0.177E+01   0.518E+01 0.367E+01 -.780E+01
   -.210E+02 0.379E+02 -.573E+02   0.150E+02 -.399E+02 0.622E+02   0.365E+01 -.279E+00 -.226E+01   0.227E+01 0.987E+00 -.142E+01
   0.780E+02 0.582E+02 -.914E+02   -.789E+02 -.650E+02 0.100E+03   0.225E+00 0.632E+00 -.364E+01   -.243E+01 0.316E+01 -.233E+01
 -----------------------------------------------------------------------------------------------
   0.644E+02 -.116E+03 0.132E+03   -.313E-12 0.426E-13 0.853E-13   -.261E+01 0.538E+02 -.447E+02   -.600E+02 0.481E+02 -.737E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36436      0.20297      0.05941        -0.375913     -0.590274     -2.593620
      8.03681      2.71966     -0.01143        -1.555741      4.360365     -0.806815
      8.19933      0.11649      2.33938        -1.945912     -2.852223      2.461999
     -0.04011      0.09121     10.49640         3.797639      0.827701     -1.232429
      2.53782      2.62102      0.03388         1.873657      2.206946     -5.987913
      5.29010      5.22687      0.05330         3.817790      1.481357     -1.082401
      8.13322      8.21939     10.55265        -1.910383     -3.988658      2.513224
      2.78622     -0.01835      2.52185        -5.064007     -2.909900      0.641171
      5.24135      1.73491      3.30274        -6.536361     20.738839    -20.978538
      8.11517      5.34669      2.77482         3.614063      8.470222    -12.238925
      5.28570     10.54016      5.41705         4.577543     -5.279282      4.646577
      8.10773      2.62634      5.28612        -1.389970      2.008694      1.111174
      7.95091      0.02411      7.99380         0.614467      0.790066     -2.033625
      0.03361      5.37635      0.11022        -0.617622      0.306442     -1.649050
      2.95914      8.15830      0.09428        -3.791053     -1.867551     -2.527913
      0.00296      2.52754      2.69681         1.694734      2.934588      0.009610
      2.66103      5.33009      2.66128         0.695405      0.727798      1.097861
      5.20121      7.95249      2.68014         7.004821      1.615563      3.246407
      0.04776     -0.02194      5.36889        -0.042559     -0.133477     -1.578079
      2.73036      2.43888      5.46087        -0.981573      4.274684      1.591287
      5.40502      5.59053      5.70567        -3.582197     -3.656432     -4.108668
      8.22227      8.04286      5.27316        -3.862328      1.608869     -0.557764
      2.76876     -0.18209      8.02451        -1.954919      8.060095      3.561008
      5.33761      2.63756      8.07205        -1.072828      2.629995     -0.247752
      8.14988      5.43479      7.90824        -2.323973     -0.028337      2.733823
     -0.00212      8.17386      2.64440         0.202508     -0.715104     -0.585038
      0.04836      5.58317      5.31894        -0.190910     -2.122946      0.389953
      2.58074      8.23918      5.55582         1.580057     -2.349413     -2.885411
     -0.06208      2.84471      7.73652         2.178712      0.673656      3.247405
      2.67833      5.52932      8.11696         0.032792     -2.688984      1.952755
      5.32914      8.20292      8.12465         1.290110     -2.855410      0.480873
      0.08611      8.14526      8.04661        -0.630547     -1.249045      2.224224
      9.19502      4.25362      4.34598         3.490976     -1.689358     -1.143372
      1.26369      7.00607      4.11341         0.122230     -1.082575      0.176077
      1.40213      4.32477      6.69193        -1.441288     -0.749681     -0.286954
      6.58894      6.39997      4.02610        -0.238741      2.388856     -0.205595
      9.45270      9.43752      4.02668         1.159908      1.343717      0.087088
      1.56743      1.17701      4.16878        -1.640233     -0.189675     -1.003331
      6.45083      3.98109      6.51442         2.881804     -1.536761      1.091905
      9.31866      7.01466      6.72927         1.126709     -3.779523     -0.256721
      1.31424      9.59139      6.85994        -1.713418     -0.756178     -3.577584
      9.36048      4.14516      9.38228        -0.275878     -1.178399     -0.342782
      1.36182      6.84566      9.52879         0.034677      0.177654      0.005620
      1.53364      3.96034      1.34730        -1.150017      1.048509      1.540157
      4.10176      9.29821      3.91626        -2.154239      1.532846      1.236489
      6.54307      1.15125      3.92081        17.907486     -6.738463      7.858001
      3.98127      6.79780      6.93907        -0.487772      1.848465      0.559853
      6.54941      9.42568      6.72372         1.352433     -0.761754      0.384937
      9.40520      1.50311      6.46598         1.199927     -2.123843      0.518473
      4.00555      4.09915      9.36882        -0.772596     -0.279993     -2.484578
      6.63572      6.56900      9.08544         0.668278      2.083828      0.269730
      9.65574      9.16560      9.44227        -1.374417      2.551803     -0.266022
      1.47808      1.34639      9.11121        -2.484522      1.081862      0.544639
      6.75990      4.16096      1.32061         1.120068     -1.719125     -1.517280
      9.35871      6.85045      1.39914         1.566462      1.449332     -0.899260
      1.46059      9.38042      1.29245        -0.489099     -0.269639      0.488327
      4.00816      1.23214      6.92900         0.635284      1.608105     -2.639880
      4.02485      9.50288      9.31906         2.532797     -1.869737      1.977735
      6.77409      1.52582      9.28142         0.444860     -1.335416      0.734657
      4.18134      6.73356      1.65740        -4.605706     -3.536169     -2.729867
      6.82301      9.48385      1.26836         0.331600      1.072160     -0.795631
      9.36126      1.47176      1.22088         0.016595     -0.346873     -1.045609
      3.73294      1.32002      1.30491         2.763346     -0.403638      1.837399
      6.57779      1.42631      1.30025         1.047964     -0.241959      0.742897
      9.55520      4.12787      1.54524         0.892524     -1.109347     -1.654438
      9.33117      1.47778      3.89077        -0.332742     -2.309129      0.450358
      1.35421      1.30412      0.95582        -2.690144     -1.713061      3.314659
      4.10511      3.88682      0.88323        -1.542164     -0.680292      4.489642
      6.55683      6.85645      1.33645         1.080064      0.409364     -1.349797
      9.46952      9.67193      1.10659        -0.117914     -1.167605      1.267431
      4.07520      0.95387      4.24938       -10.557637     -2.967786      5.289160
      7.31975      4.37177      3.90649        -8.593024     -9.090049      8.563633
      9.29657      6.76685      4.02557         2.482612      1.323126      0.525551
      6.56867      1.26853      6.47760         1.359075      0.236202      0.489071
      9.27972      4.16038      6.48711         0.972470     -0.331405      3.371749
      9.46737      1.26175      9.07754        -0.679113      0.234059      0.664054
      1.47840      6.60702      1.34923        -0.143522      0.393687      1.035080
      4.09971      9.46923      1.25985         0.827435      0.445335      0.385270
      1.15026      3.77377      4.18623         1.217337      1.367547     -0.837154
      4.10991      6.84542      4.42518        -2.430996     -0.263692     -1.161304
      6.68150      9.44516      3.92174         0.588934      0.054042      0.826745
      1.48857      1.59108      6.61560        -2.834341     -1.800846      0.406473
      4.00032      4.08805      6.55644        -1.443154     -1.473971     -0.281586
      6.53010      6.75234      6.55494         4.706419      4.112989      3.282019
      9.31473      9.21387      6.80095         0.675535      4.465843     -1.066547
      3.95821      1.34783      9.45163         2.177000     -0.166400      0.823247
      6.58818      4.03075      9.27091         1.335025     -0.670371      0.137395
      9.29940      6.73180      9.37300         0.346434     -0.139689     -0.033695
      1.37395      9.52496      4.01174        -1.075282     -0.047473      1.594321
      1.35548      6.89371      6.98004         0.098272      0.143389     -2.821219
      4.03047      9.59562      6.81921         0.857467     -4.514064     -2.804600
      1.24730      4.13076      9.30681        -0.490748     -0.109983      0.453671
      4.10369      6.74915      9.61753        -0.839708      1.540971     -0.343909
      6.69213      9.68015      9.29446         0.533029     -1.314372      0.859038
      1.63067      9.61252      9.34741        -3.100124     -2.884240      2.450751
 -----------------------------------------------------------------------------------
    total drift:                                0.824958     -0.435315      1.745653


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -986.40838036 eV

  energy  without entropy=     -986.38005925  energy(sigma->0) =     -986.39421980

 d Force = 0.2662230E+02[-0.495E+02, 0.103E+03]  d Energy = 0.5234843E+01 0.214E+02
 d Force =-0.4540000E+03[-0.184E+04, 0.928E+03]  d Ewald  =-0.6320830E+03 0.178E+03


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


    POTLOK:  cpu time      3.9803: real time      3.9822


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


 Conjugate gradient step on ions:
 trial-energy change:   -5.234843  1 .order  -26.622304 -102.732519   49.487911
  (g-gl).g = 0.119E+03      g.g   = 0.117E+03  gl.gl    = 0.298E+03
 g(Force)  = 0.117E+03   g(Stress)= 0.000E+00 ortho     =-0.175E+01
 gamma     =   0.39860
 trial     =   0.88427
 opt step  =   0.59679  (harmonic =   0.59679) maximal distance =0.48465421
 next E    = -1015.840272   (d E  = -34.66673)


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


    WAVPRE:  cpu time      0.0275: real time      0.0843
    FEWALD:  cpu time      0.0046: real time      0.0046

 real space projection operators:
  total allocation   :      64566.44 KBytes
  max/ min on nodes  :       4853.62       3640.88

    ORTHCH:  cpu time      0.2214: real time      0.2214
     LOOP+:  cpu time   1325.8782: real time   1327.2709


--------------------------------------- Ionic step        7  -------------------------------------------




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


    POTLOK:  cpu time      0.2667: real time      0.2667
    SETDIJ:  cpu time      3.7002: real time      3.7022
     EDDAV:  cpu time     27.3719: real time     27.3901
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0955: real time      0.0961
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4369: real time     31.4577

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.4607808E+02  (-0.3037429E+03)
 number of electron     761.9999992 magnetization      -0.0000000
 augmentation part      -13.7628526 magnetization       0.0014650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11480.00909556
  -exchange      EXHF   =      2063.48872366
  -V(xc)+E(xc)   XCENC  =      1533.58658497
  PAW double counting   =     65080.03424638   -64490.00218311
  entropy T*S    EENTRO =        -0.07673483
  eigenvalues    EBANDS =     -4594.30620836
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -931.87097650 eV

  energy without entropy =     -931.79424167  energy(sigma->0) =     -931.83260909
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2789: real time      0.2982
    SETDIJ:  cpu time      3.7323: real time      3.7342
     EDDAV:  cpu time     28.2257: real time     28.2457
       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     32.3177: real time     32.3589

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.6353795E+02  (-0.5277790E+02)
 number of electron     761.9999984 magnetization      -0.0000000
 augmentation part      -14.7713225 magnetization      -0.0174327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11442.12244760
  -exchange      EXHF   =      2057.02860883
  -V(xc)+E(xc)   XCENC  =      1530.69788758
  PAW double counting   =     65000.09243225   -64406.39636824
  entropy T*S    EENTRO =        -0.00009190
  eigenvalues    EBANDS =     -4690.12263441
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -995.40892315 eV

  energy without entropy =     -995.40883124  energy(sigma->0) =     -995.40887719
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2810: real time      0.2946
    SETDIJ:  cpu time      3.7212: real time      3.7231
     EDDAV:  cpu time     27.8772: real time     27.8966
       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     31.9617: real time     31.9966

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.6687975E+01  (-0.9617002E+01)
 number of electron     761.9999980 magnetization      -0.0000000
 augmentation part      -15.2550621 magnetization       0.0685257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11464.54380414
  -exchange      EXHF   =      2075.52026512
  -V(xc)+E(xc)   XCENC  =      1533.09714197
  PAW double counting   =     64460.36822447   -63862.73868554
  entropy T*S    EENTRO =        -0.02584128
  eigenvalues    EBANDS =     -4685.81193878
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -988.72094784 eV

  energy without entropy =     -988.69510656  energy(sigma->0) =     -988.70802720
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2953
    SETDIJ:  cpu time      3.7195: real time      3.7214
     EDDAV:  cpu time     28.1906: real time     28.2081
       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     32.2685: real time     32.3047

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3391314E+01  (-0.6390602E+01)
 number of electron     761.9999978 magnetization      -0.0000000
 augmentation part      -14.3833205 magnetization       0.0459034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11457.11852861
  -exchange      EXHF   =      2070.78252835
  -V(xc)+E(xc)   XCENC  =      1533.56541612
  PAW double counting   =     64025.90910709   -63425.33046238
  entropy T*S    EENTRO =        -0.00000023
  eigenvalues    EBANDS =     -4695.33401267
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.11226198 eV

  energy without entropy =     -992.11226175  energy(sigma->0) =     -992.11226187
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2956
    SETDIJ:  cpu time      3.7147: real time      3.7168
     EDDAV:  cpu time     27.5201: real time     27.5402
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0808: real time      0.0808
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6001: real time     31.6357

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.6183462E+01  (-0.1201394E+02)
 number of electron     761.9999976 magnetization      -0.0000000
 augmentation part      -14.4096994 magnetization       0.1402142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11441.98531052
  -exchange      EXHF   =      2067.96627663
  -V(xc)+E(xc)   XCENC  =      1532.92755441
  PAW double counting   =     63745.66408175   -63147.55279223
  entropy T*S    EENTRO =        -0.03137297
  eigenvalues    EBANDS =     -4698.33092710
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -985.92879968 eV

  energy without entropy =     -985.89742672  energy(sigma->0) =     -985.91311320
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2960: real time      0.2961
    SETDIJ:  cpu time      3.7283: real time      3.7302
     EDDAV:  cpu time     27.9802: real time     27.9989
       DOS:  cpu time      0.0014: real time      0.0013
    CHARGE:  cpu time      0.0799: real time      0.0799
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.0865: real time     32.1071

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.8328517E+01  (-0.6341516E+01)
 number of electron     761.9999975 magnetization       0.0000000
 augmentation part      -15.3851224 magnetization       0.2597566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11439.49099632
  -exchange      EXHF   =      2065.19321180
  -V(xc)+E(xc)   XCENC  =      1532.42955411
  PAW double counting   =     63581.33259432   -62982.69420600
  entropy T*S    EENTRO =        -0.01570827
  eigenvalues    EBANDS =     -4706.42545664
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -994.25731666 eV

  energy without entropy =     -994.24160839  energy(sigma->0) =     -994.24946252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2768: real time      0.2947
    SETDIJ:  cpu time      3.7154: real time      3.7172
     EDDAV:  cpu time     27.7590: real time     27.7785
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0940: real time      0.0940
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8474: real time     31.8867

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.5028008E+01  (-0.1656250E+01)
 number of electron     761.9999975 magnetization       0.0000000
 augmentation part      -15.7004200 magnetization       0.3768864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11455.33023315
  -exchange      EXHF   =      2073.45770323
  -V(xc)+E(xc)   XCENC  =      1533.59083719
  PAW double counting   =     63475.34351319   -62874.02655946
  entropy T*S    EENTRO =        -0.00003799
  eigenvalues    EBANDS =     -4697.67822161
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -989.22930825 eV

  energy without entropy =     -989.22927026  energy(sigma->0) =     -989.22928926
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2952
    SETDIJ:  cpu time      3.8112: real time      3.8130
     EDDAV:  cpu time     27.7230: real time     27.7412
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0801: real time      0.0801
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.8943: real time     31.9317

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.3928125E+01  (-0.3007619E+01)
 number of electron     761.9999975 magnetization      -0.0000000
 augmentation part      -13.8698959 magnetization       0.1265441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11459.99246830
  -exchange      EXHF   =      2073.02468390
  -V(xc)+E(xc)   XCENC  =      1534.03745643
  PAW double counting   =     63377.20317527   -62773.91788622
  entropy T*S    EENTRO =        -0.04883643
  eigenvalues    EBANDS =     -4698.87724792
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -993.15743295 eV

  energy without entropy =     -993.10859652  energy(sigma->0) =     -993.13301473
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2947
    SETDIJ:  cpu time      3.7278: real time      3.7298
     EDDAV:  cpu time     27.3833: real time     27.4027
       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     31.4716: real time     31.5093

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) : 0.8405900E+01  (-0.4817590E+02)
 number of electron     761.9999975 magnetization       0.0000000
 augmentation part      -12.8584804 magnetization      -0.1325317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11443.59722827
  -exchange      EXHF   =      2064.89552835
  -V(xc)+E(xc)   XCENC  =      1532.88153245
  PAW double counting   =     63344.90809894   -62748.99572606
  entropy T*S    EENTRO =        -0.09456644
  eigenvalues    EBANDS =     -4690.16286180
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -984.75153249 eV

  energy without entropy =     -984.65696605  energy(sigma->0) =     -984.70424927
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2956
    SETDIJ:  cpu time      3.7237: real time      3.7253
     EDDAV:  cpu time     27.4896: real time     27.5102
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5728: real time     31.6121

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.2166490E+02  (-0.3713242E+02)
 number of electron     761.9999974 magnetization      -0.0000000
 augmentation part      -14.8007980 magnetization       0.0796302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11441.41438663
  -exchange      EXHF   =      2057.63794337
  -V(xc)+E(xc)   XCENC  =      1531.38098906
  PAW double counting   =     63358.17926514   -62765.82993010
  entropy T*S    EENTRO =        -0.01316624
  eigenvalues    EBANDS =     -4701.77083815
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.41643321 eV

  energy without entropy =    -1006.40326697  energy(sigma->0) =    -1006.40985009
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2961
    SETDIJ:  cpu time      3.7173: real time      3.7192
     EDDAV:  cpu time     27.3195: real time     27.3392
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4145: real time     31.4363

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.1281338E+02  (-0.5841948E+01)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.3531492 magnetization       0.2559805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11462.65011366
  -exchange      EXHF   =      2073.86599582
  -V(xc)+E(xc)   XCENC  =      1533.23617065
  PAW double counting   =     63397.75547399   -62800.54381979
  entropy T*S    EENTRO =        -0.00000069
  eigenvalues    EBANDS =     -4690.68044742
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -993.60305076 eV

  energy without entropy =     -993.60305007  energy(sigma->0) =     -993.60305041
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2964
    SETDIJ:  cpu time      3.7485: real time      3.7497
     EDDAV:  cpu time     27.7617: real time     27.7844
       DOS:  cpu time      0.0078: real time      0.0081
    CHARGE:  cpu time      0.0917: real time      0.0921
    MIXING:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.8934: real time     31.9337

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.1319867E+01  (-0.9350865E+01)
 number of electron     761.9999976 magnetization       0.0000000
 augmentation part      -11.8795059 magnetization      -0.0223773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11482.43658247
  -exchange      EXHF   =      2076.80660064
  -V(xc)+E(xc)   XCENC  =      1534.76859474
  PAW double counting   =     63377.78678751   -62777.01656905
  entropy T*S    EENTRO =        -0.02880962
  eigenvalues    EBANDS =     -4680.21663007
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -994.92291798 eV

  energy without entropy =     -994.89410836  energy(sigma->0) =     -994.90851317
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.3094: real time      0.3114
    SETDIJ:  cpu time      3.8176: real time      3.8190
     EDDAV:  cpu time     27.1036: real time     27.1205
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0802: real time      0.0807
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3117: real time     31.3323

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.1320528E+02  (-0.1873465E+03)
 number of electron     761.9999976 magnetization      -0.0000000
 augmentation part       -9.5352423 magnetization       0.2290109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11460.31429888
  -exchange      EXHF   =      2062.77258643
  -V(xc)+E(xc)   XCENC  =      1532.86695954
  PAW double counting   =     63453.74516842   -62872.02378776
  entropy T*S    EENTRO =        -0.08436036
  eigenvalues    EBANDS =     -4680.50415206
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.12819434 eV

  energy without entropy =    -1008.04383397  energy(sigma->0) =    -1008.08601416
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2938
    SETDIJ:  cpu time      3.7195: real time      3.7213
     EDDAV:  cpu time     27.1196: real time     27.1379
       DOS:  cpu time      0.0019: real time      0.0021
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2005: real time     31.2356

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.8593718E+01  (-0.8039157E+02)
 number of electron     761.9999975 magnetization      -0.0000000
 augmentation part      -14.4594408 magnetization      -0.0131749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11455.68788670
  -exchange      EXHF   =      2046.74040172
  -V(xc)+E(xc)   XCENC  =      1529.62135399
  PAW double counting   =     63485.67886392   -62909.56408272
  entropy T*S    EENTRO =        -0.01702002
  eigenvalues    EBANDS =     -4668.90723290
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.72191237 eV

  energy without entropy =    -1016.70489235  energy(sigma->0) =    -1016.71340236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2949
    SETDIJ:  cpu time      3.7176: real time      3.7194
     EDDAV:  cpu time     27.1138: real time     27.1327
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1947: real time     31.2287

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.1924974E+02  (-0.1835671E+02)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.1458121 magnetization       0.1603798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11464.49637513
  -exchange      EXHF   =      2073.26666794
  -V(xc)+E(xc)   XCENC  =      1532.17282351
  PAW double counting   =     63584.51602134   -62995.94128511
  entropy T*S    EENTRO =        -0.00566319
  eigenvalues    EBANDS =     -4682.39805055
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -997.47217085 eV

  energy without entropy =     -997.46650766  energy(sigma->0) =     -997.46933926
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2959
    SETDIJ:  cpu time      3.7251: real time      3.7268
     EDDAV:  cpu time     27.5893: real time     27.6087
       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     31.6747: real time     31.7116

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.2068790E+01  (-0.1851547E+02)
 number of electron     761.9999975 magnetization      -0.0000000
 augmentation part       -9.9519365 magnetization       0.3242108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11498.23399986
  -exchange      EXHF   =      2081.57397796
  -V(xc)+E(xc)   XCENC  =      1535.47701974
  PAW double counting   =     63504.61034048   -62908.57239415
  entropy T*S    EENTRO =        -0.03434803
  eigenvalues    EBANDS =     -4669.77524718
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -999.54096071 eV

  energy without entropy =     -999.50661267  energy(sigma->0) =     -999.52378669
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2961
    SETDIJ:  cpu time      3.7898: real time      3.7917
     EDDAV:  cpu time     26.9086: real time     26.9279
       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     31.0601: real time     31.0985

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.7042025E+02  (-0.3571752E+03)
 number of electron     761.9999976 magnetization       0.0000001
 augmentation part       -0.3737954 magnetization       0.4095426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11480.53597750
  -exchange      EXHF   =      2061.30988329
  -V(xc)+E(xc)   XCENC  =      1533.21372962
  PAW double counting   =     63671.25491527   -63108.95133534
  entropy T*S    EENTRO =        -0.04212831
  eigenvalues    EBANDS =     -4701.62399074
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1069.96121338 eV

  energy without entropy =    -1069.91908506  energy(sigma->0) =    -1069.94014922
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.8368: real time      3.8388
     EDDAV:  cpu time     26.9157: real time     26.9342
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0941: real time      0.0941
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1445: real time     31.1652

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.5195332E+02  (-0.5053527E+03)
 number of electron     761.9999975 magnetization      -0.0000001
 augmentation part       -7.0461183 magnetization       0.1370973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11555.63358320
  -exchange      EXHF   =      2030.75899817
  -V(xc)+E(xc)   XCENC  =      1527.32044308
  PAW double counting   =     63903.43664536   -63372.78477898
  entropy T*S    EENTRO =        -0.06837853
  eigenvalues    EBANDS =     -4610.35757427
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1121.91453803 eV

  energy without entropy =    -1121.84615950  energy(sigma->0) =    -1121.88034876
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2949
    SETDIJ:  cpu time      3.8261: real time      3.8281
     EDDAV:  cpu time     27.4093: real time     27.4289
       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     31.5973: real time     31.6321

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1084045E+03  (-0.6086374E+02)
 number of electron     761.9999974 magnetization       0.0000001
 augmentation part      -14.8395802 magnetization       0.0841774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11506.88950012
  -exchange      EXHF   =      2053.41504931
  -V(xc)+E(xc)   XCENC  =      1528.28572833
  PAW double counting   =     63947.74018218   -63393.43431641
  entropy T*S    EENTRO =        -0.00010062
  eigenvalues    EBANDS =     -4598.04079595
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.51006293 eV

  energy without entropy =    -1013.50996231  energy(sigma->0) =    -1013.51001262
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2941
    SETDIJ:  cpu time      3.7203: real time      3.7222
     EDDAV:  cpu time     27.0920: real time     27.1109
       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     31.1706: real time     31.2076

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.2140982E+02  (-0.2311453E+02)
 number of electron     761.9999973 magnetization      -0.0000000
 augmentation part      -14.9261930 magnetization       0.4133062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11518.92680531
  -exchange      EXHF   =      2087.30241667
  -V(xc)+E(xc)   XCENC  =      1535.04441214
  PAW double counting   =     63915.04617042   -63337.18107133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4628.79905520
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.10024228 eV

  energy without entropy =     -992.10024228  energy(sigma->0) =     -992.10024228
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2951
    SETDIJ:  cpu time      3.7226: real time      3.7243
     EDDAV:  cpu time     27.2644: real time     27.2818
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.3455: real time     31.3815

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.1964105E+01  (-0.1033652E+02)
 number of electron     761.9999974 magnetization       0.0000001
 augmentation part      -13.8636265 magnetization       0.4247345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11488.18181962
  -exchange      EXHF   =      2075.95533841
  -V(xc)+E(xc)   XCENC  =      1536.26560241
  PAW double counting   =     63689.14239879   -63100.59169484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4658.13965284
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -990.13613735 eV

  energy without entropy =     -990.13613735  energy(sigma->0) =     -990.13613735
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2961
    SETDIJ:  cpu time      3.7208: real time      3.7223
     EDDAV:  cpu time     27.7314: real time     27.7508
       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     31.8132: real time     31.8501

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.1736538E+00  (-0.4204880E+01)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -14.7705231 magnetization       0.3642407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11422.09799732
  -exchange      EXHF   =      2057.53287429
  -V(xc)+E(xc)   XCENC  =      1532.31770683
  PAW double counting   =     63512.89131997   -62922.40190962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4703.96547567
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -990.30979119 eV

  energy without entropy =     -990.30979119  energy(sigma->0) =     -990.30979119
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2955
    SETDIJ:  cpu time      3.7563: real time      3.7583
     EDDAV:  cpu time     27.1361: real time     27.1543
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2688: real time     31.2893

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.1327827E+01  (-0.1593698E+01)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.2064589 magnetization       0.3248456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11419.53285269
  -exchange      EXHF   =      2069.87898368
  -V(xc)+E(xc)   XCENC  =      1532.58364230
  PAW double counting   =     63447.85739884   -62853.38452063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4724.45396046
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.63761862 eV

  energy without entropy =     -991.63761862  energy(sigma->0) =     -991.63761862
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2769: real time      0.2950
    SETDIJ:  cpu time      3.7223: real time      3.7239
     EDDAV:  cpu time     27.3176: real time     27.3369
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.3969: real time     31.4359

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.5657700E+00  (-0.7051390E+00)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.0800056 magnetization       0.3225696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11437.63558620
  -exchange      EXHF   =      2075.25348367
  -V(xc)+E(xc)   XCENC  =      1533.91507001
  PAW double counting   =     63375.02074552   -62776.79255110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4716.24670086
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.07184861 eV

  energy without entropy =     -991.07184861  energy(sigma->0) =     -991.07184861
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2957
    SETDIJ:  cpu time      3.7186: real time      3.7205
     EDDAV:  cpu time     27.5815: real time     27.6008
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0783
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6760: real time     31.6973

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.2856428E+00  (-0.2473147E+00)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.2792850 magnetization       0.3176337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11440.10710731
  -exchange      EXHF   =      2071.36279705
  -V(xc)+E(xc)   XCENC  =      1533.80865484
  PAW double counting   =     63312.38131214   -62712.60846792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4711.60837059
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.35749145 eV

  energy without entropy =     -991.35749145  energy(sigma->0) =     -991.35749145
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2923: real time      0.2963
    SETDIJ:  cpu time      3.7207: real time      3.7225
     EDDAV:  cpu time     28.0469: real time     28.0687
       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     32.1402: real time     32.1678

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) : 0.9348639E-02  (-0.1352385E+00)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.5196587 magnetization       0.3153091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11440.77015162
  -exchange      EXHF   =      2071.38480749
  -V(xc)+E(xc)   XCENC  =      1533.61898496
  PAW double counting   =     63292.82938550   -62691.81284953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4712.01200996
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.34814281 eV

  energy without entropy =     -991.34814281  energy(sigma->0) =     -991.34814281
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2944
    SETDIJ:  cpu time      3.7218: real time      3.7236
     EDDAV:  cpu time     27.8180: real time     27.8377
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8979: real time     31.9362

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.4864323E-01  (-0.4347914E-01)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.5811456 magnetization       0.3167805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11444.72533484
  -exchange      EXHF   =      2072.81693678
  -V(xc)+E(xc)   XCENC  =      1533.75378538
  PAW double counting   =     63287.71836716   -62685.37224517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4711.00198570
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.39678604 eV

  energy without entropy =     -991.39678604  energy(sigma->0) =     -991.39678604
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2956
    SETDIJ:  cpu time      3.7215: real time      3.7234
     EDDAV:  cpu time     27.9628: real time     27.9839
       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     32.0422: real time     32.0831

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) :-0.1308590E-01  (-0.2374599E-01)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.6484430 magnetization       0.3206651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11446.05281650
  -exchange      EXHF   =      2072.41407670
  -V(xc)+E(xc)   XCENC  =      1533.71063165
  PAW double counting   =     63283.27624590   -62680.04477363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4710.12692641
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.40987195 eV

  energy without entropy =     -991.40987195  energy(sigma->0) =     -991.40987195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2948: real time      0.2950
    SETDIJ:  cpu time      3.7210: real time      3.7233
     EDDAV:  cpu time     27.9706: real time     27.9909
       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     32.0659: real time     32.0887

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.1466042E-01  (-0.1320207E-01)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.7081142 magnetization       0.3222580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11446.40627845
  -exchange      EXHF   =      2072.27464606
  -V(xc)+E(xc)   XCENC  =      1533.62007780
  PAW double counting   =     63284.76294754   -62680.89779795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4710.19181771
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.42453236 eV

  energy without entropy =     -991.42453236  energy(sigma->0) =     -991.42453236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7175: real time      3.7195
     EDDAV:  cpu time     28.0767: real time     28.0972
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1707: real time     32.1932

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.9069830E-02  (-0.7354674E-02)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.7408753 magnetization       0.3258487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11447.24437878
  -exchange      EXHF   =      2072.50294395
  -V(xc)+E(xc)   XCENC  =      1533.59795817
  PAW double counting   =     63286.52105040   -62682.14407608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4710.08079019
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.43360219 eV

  energy without entropy =     -991.43360219  energy(sigma->0) =     -991.43360219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2945
    SETDIJ:  cpu time      3.7179: real time      3.7198
     EDDAV:  cpu time     27.9358: real time     27.9558
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0170: real time     32.0519

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.6553281E-02  (-0.5027933E-02)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.7602636 magnetization       0.3275386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11447.70209164
  -exchange      EXHF   =      2072.50454631
  -V(xc)+E(xc)   XCENC  =      1533.57200576
  PAW double counting   =     63288.45305735   -62683.70518230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4709.97618131
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.44015547 eV

  energy without entropy =     -991.44015547  energy(sigma->0) =     -991.44015547
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2962
    SETDIJ:  cpu time      3.7643: real time      3.7662
     EDDAV:  cpu time     27.8741: real time     27.8915
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.0146: real time     32.0339

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.4912697E-02  (-0.3675805E-02)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.7738482 magnetization       0.3300957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11447.91299805
  -exchange      EXHF   =      2072.49399578
  -V(xc)+E(xc)   XCENC  =      1533.54517177
  PAW double counting   =     63289.86505901   -62684.85998062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4709.99000639
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.44506817 eV

  energy without entropy =     -991.44506817  energy(sigma->0) =     -991.44506817
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2954
    SETDIJ:  cpu time      3.7230: real time      3.7248
     EDDAV:  cpu time     27.5506: real time     27.5709
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6329: real time     31.6717

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.3575364E-02  (-0.2789445E-02)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.7817029 magnetization       0.3316335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11448.10348638
  -exchange      EXHF   =      2072.51285128
  -V(xc)+E(xc)   XCENC  =      1533.52834822
  PAW double counting   =     63290.82051094   -62685.63646952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4709.98408842
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.44864353 eV

  energy without entropy =     -991.44864353  energy(sigma->0) =     -991.44864353
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2770: real time      0.2939
    SETDIJ:  cpu time      3.7193: real time      3.7214
     EDDAV:  cpu time     27.5183: real time     27.5364
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5959: real time     31.6330

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.2553290E-02  (-0.2084767E-02)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.7870672 magnetization       0.3332703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11448.23556543
  -exchange      EXHF   =      2072.52026457
  -V(xc)+E(xc)   XCENC  =      1533.51666724
  PAW double counting   =     63291.32166089   -62686.01567265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4709.97224177
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.45119682 eV

  energy without entropy =     -991.45119682  energy(sigma->0) =     -991.45119682
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2953
    SETDIJ:  cpu time      3.7214: real time      3.7229
     EDDAV:  cpu time     27.4654: real time     27.4858
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5622: real time     31.5848

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.1784249E-02  (-0.1551958E-02)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.7904652 magnetization       0.3344422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11448.32710360
  -exchange      EXHF   =      2072.52573661
  -V(xc)+E(xc)   XCENC  =      1533.50863885
  PAW double counting   =     63291.56765231   -62686.17868768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4709.96290790
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.45298107 eV

  energy without entropy =     -991.45298107  energy(sigma->0) =     -991.45298107
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2951
    SETDIJ:  cpu time      3.7178: real time      3.7197
     EDDAV:  cpu time     27.3511: real time     27.3691
       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     31.4303: real time     31.4637

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.1233765E-02  (-0.1136644E-02)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.7925546 magnetization       0.3355840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11448.38863762
  -exchange      EXHF   =      2072.52894850
  -V(xc)+E(xc)   XCENC  =      1533.50306185
  PAW double counting   =     63291.59975744   -62686.15511444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4709.95592091
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.45421484 eV

  energy without entropy =     -991.45421484  energy(sigma->0) =     -991.45421484
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2940: real time      0.2946
    SETDIJ:  cpu time      3.7160: real time      3.7172
     EDDAV:  cpu time     27.3057: real time     27.3242
       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     31.3976: real time     31.4179

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.8530238E-03  (-0.8262421E-03)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.7938887 magnetization       0.3364854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11448.43064598
  -exchange      EXHF   =      2072.53073506
  -V(xc)+E(xc)   XCENC  =      1533.49913271
  PAW double counting   =     63291.52252504   -62686.04107762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4709.94942740
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.45506786 eV

  energy without entropy =     -991.45506786  energy(sigma->0) =     -991.45506786
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2949
    SETDIJ:  cpu time      3.7221: real time      3.7240
     EDDAV:  cpu time     27.2447: real time     27.2636
       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     31.3265: real time     31.3631

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.6039149E-03  (-0.5995540E-03)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.7947534 magnetization       0.3372756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11448.45956765
  -exchange      EXHF   =      2072.53249213
  -V(xc)+E(xc)   XCENC  =      1533.49654365
  PAW double counting   =     63291.38820156   -62685.88251388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4709.94451792
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.45567178 eV

  energy without entropy =     -991.45567178  energy(sigma->0) =     -991.45567178
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2972
    SETDIJ:  cpu time      3.7139: real time      3.7159
     EDDAV:  cpu time     27.2443: real time     27.2626
       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     31.3174: real time     31.3568

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.4504172E-03  (-0.4408490E-03)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.7953404 magnetization       0.3378659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11448.47950097
  -exchange      EXHF   =      2072.53362572
  -V(xc)+E(xc)   XCENC  =      1533.49479966
  PAW double counting   =     63291.24028863   -62685.71863414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4709.94039143
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.45612219 eV

  energy without entropy =     -991.45612219  energy(sigma->0) =     -991.45612219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2953
    SETDIJ:  cpu time      3.7216: real time      3.7234
     EDDAV:  cpu time     27.2018: real time     27.2212
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.2028: real time     31.2411

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.3615874E-03  (-0.3318659E-03)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -15.7953404 magnetization       0.3378659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54338.69926766
  -Hartree energ DENC   =    -11448.49224373
  -exchange      EXHF   =      2072.53440024
  -V(xc)+E(xc)   XCENC  =      1533.49361878
  PAW double counting   =     63291.09169198   -62685.55954265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4709.93809874
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.45648378 eV

  energy without entropy =     -991.45648378  energy(sigma->0) =     -991.45648378
  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 -73.6582       2 -74.1929       3 -73.9899       4 -73.5933       5 -72.7285
       6 -72.4362       7 -73.9253       8 -73.6580       9 -72.5647      10 -71.9226
      11 -73.5337      12 -73.4527      13 -73.9558      14 -73.7702      15 -73.6356
      16 -73.8602      17 -70.7586      18 -72.6921      19 -74.1655      20 -72.5297
      21 -72.6680      22 -73.3484      23 -71.8763      24 -73.1628      25 -73.1688
      26 -73.9258      27 -73.4408      28 -74.0316      29 -73.9668      30 -73.3562
      31 -73.6850      32 -73.0846      33 -60.0430      34 -61.5820      35 -60.6280
      36 -60.0813      37 -61.3196      38 -61.6213      39 -60.9219      40 -60.8606
      41 -62.0111      42 -61.1500      43 -61.0808      44 -61.1449      45 -61.4841
      46 -65.0800      47 -61.5826      48 -61.7023      49 -62.0623      50 -60.4608
      51 -60.7307      52 -62.0899      53 -60.4443      54 -60.2592      55 -61.0695
      56 -61.4849      57 -61.1652      58 -61.5515      59 -61.5213      60 -61.2756
      61 -61.0198      62 -62.1061      63 -61.6282      64 -61.8290      65 -61.2657
      66 -61.9244      67 -61.6778      68 -60.1023      69 -60.0596      70 -61.6106
      71 -63.5726      72 -60.4963      73 -60.9978      74 -61.5777      75 -61.2415
      76 -61.7286      77 -60.9408      78 -61.7877      79 -60.9545      80 -60.8452
      81 -60.9578      82 -61.3917      83 -60.8793      84 -61.5475      85 -61.0808
      86 -60.9078      87 -60.7829      88 -60.9309      89 -61.4457      90 -61.6635
      91 -62.1892      92 -61.0097      93 -61.2452      94 -61.7733      95 -61.0844



 E-fermi :   7.3141     XC(G=0):  -9.3504     alpha+bet :-16.8580

 Fermi energy:         6.8188556933

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.7652      1.00000
      2     -30.8586      1.00000
      3     -30.8162      1.00000
      4     -30.7361      1.00000
      5     -30.7214      1.00000
      6     -30.7161      1.00000
      7     -30.5873      1.00000
      8     -30.5752      1.00000
      9     -30.5605      1.00000
     10     -30.5515      1.00000
     11     -30.5345      1.00000
     12     -30.5106      1.00000
     13     -30.4286      1.00000
     14     -30.3647      1.00000
     15     -30.3534      1.00000
     16     -30.3494      1.00000
     17     -30.3172      1.00000
     18     -30.3002      1.00000
     19     -30.1465      1.00000
     20     -30.0502      1.00000
     21     -30.0453      1.00000
     22     -29.9617      1.00000
     23     -29.9190      1.00000
     24     -29.8800      1.00000
     25     -29.7539      1.00000
     26     -29.6924      1.00000
     27     -29.6054      1.00000
     28     -29.5462      1.00000
     29     -29.2479      1.00000
     30     -29.2089      1.00000
     31     -29.1999      1.00000
     32     -28.9308      1.00000
     33     -20.4995      1.00000
     34     -18.4362      1.00000
     35     -16.7092      1.00000
     36     -16.6694      1.00000
     37     -16.4698      1.00000
     38     -16.2867      1.00000
     39     -16.2447      1.00000
     40     -16.2113      1.00000
     41     -16.0665      1.00000
     42     -15.9827      1.00000
     43     -15.9308      1.00000
     44     -15.8601      1.00000
     45     -15.8468      1.00000
     46     -15.8048      1.00000
     47     -15.7411      1.00000
     48     -15.6896      1.00000
     49     -15.6422      1.00000
     50     -15.6220      1.00000
     51     -15.5537      1.00000
     52     -15.5178      1.00000
     53     -15.4833      1.00000
     54     -15.3493      1.00000
     55     -15.3063      1.00000
     56     -15.2414      1.00000
     57     -15.2221      1.00000
     58     -15.1637      1.00000
     59     -15.1212      1.00000
     60     -15.1102      1.00000
     61     -15.0612      1.00000
     62     -15.0525      1.00000
     63     -15.0029      1.00000
     64     -14.9202      1.00000
     65     -14.8815      1.00000
     66     -14.8465      1.00000
     67     -14.7291      1.00000
     68     -14.6876      1.00000
     69     -14.6310      1.00000
     70     -14.5952      1.00000
     71     -14.5111      1.00000
     72     -14.4510      1.00000
     73     -14.4260      1.00000
     74     -14.3330      1.00000
     75     -14.2867      1.00000
     76     -14.2532      1.00000
     77     -14.2088      1.00000
     78     -14.1486      1.00000
     79     -14.0117      1.00000
     80     -13.9547      1.00000
     81     -13.7653      1.00000
     82     -13.5927      1.00000
     83     -13.3998      1.00000
     84     -13.3695      1.00000
     85     -13.2644      1.00000
     86     -13.2429      1.00000
     87     -13.1962      1.00000
     88     -13.1709      1.00000
     89     -13.0684      1.00000
     90     -13.0059      1.00000
     91     -12.8823      1.00000
     92     -12.7731      1.00000
     93     -12.6057      1.00000
     94     -12.5655      1.00000
     95     -12.4913      1.00000
     96     -12.4043      1.00000
     97     -12.2877      1.00000
     98     -12.2341      1.00000
     99     -12.2074      1.00000
    100     -12.1299      1.00000
    101     -12.1159      1.00000
    102     -12.0826      1.00000
    103     -12.0404      1.00000
    104     -12.0007      1.00000
    105     -11.9888      1.00000
    106     -11.9747      1.00000
    107     -11.9329      1.00000
    108     -11.9124      1.00000
    109     -11.8959      1.00000
    110     -11.8566      1.00000
    111     -11.8334      1.00000
    112     -11.8303      1.00000
    113     -11.7813      1.00000
    114     -11.7674      1.00000
    115     -11.7422      1.00000
    116     -11.7331      1.00000
    117     -11.7082      1.00000
    118     -11.6778      1.00000
    119     -11.6597      1.00000
    120     -11.6301      1.00000
    121     -11.6205      1.00000
    122     -11.5773      1.00000
    123     -11.5584      1.00000
    124     -11.5296      1.00000
    125     -11.5161      1.00000
    126     -11.4990      1.00000
    127     -11.4338      1.00000
    128     -11.4257      1.00000
    129     -11.3993      1.00000
    130     -11.3503      1.00000
    131     -11.3177      1.00000
    132     -11.2062      1.00000
    133     -11.1798      1.00000
    134     -11.1253      1.00000
    135     -11.1120      1.00000
    136     -11.0895      1.00000
    137     -11.0485      1.00000
    138     -11.0098      1.00000
    139     -10.9367      1.00000
    140     -10.8671      1.00000
    141     -10.7892      1.00000
    142     -10.6903      1.00000
    143     -10.5548      1.00000
    144     -10.2583      1.00000
    145     -10.2129      1.00000
    146     -10.1805      1.00000
    147     -10.1497      1.00000
    148     -10.0784      1.00000
    149     -10.0560      1.00000
    150     -10.0201      1.00000
    151      -9.8795      1.00000
    152      -9.8587      1.00000
    153      -9.8152      1.00000
    154      -9.8003      1.00000
    155      -9.7581      1.00000
    156      -9.6562      1.00000
    157      -9.6442      1.00000
    158      -9.6019      1.00000
    159      -9.5380      1.00000
    160      -9.4833      1.00000
    161      -9.4658      1.00000
    162      -9.4279      1.00000
    163      -9.3743      1.00000
    164      -9.3329      1.00000
    165      -9.3277      1.00000
    166      -9.2809      1.00000
    167      -9.1998      1.00000
    168      -9.1730      1.00000
    169      -9.0747      1.00000
    170      -9.0407      1.00000
    171      -9.0069      1.00000
    172      -8.9596      1.00000
    173      -8.9519      1.00000
    174      -8.8575      1.00000
    175      -8.8377      1.00000
    176      -8.8137      1.00000
    177      -8.7213      1.00000
    178      -8.7023      1.00000
    179      -8.5690      1.00000
    180      -8.5616      1.00000
    181      -8.4825      1.00000
    182      -8.4062      1.00000
    183      -8.3778      1.00000
    184      -8.2254      1.00000
    185      -8.1243      1.00000
    186      -8.0138      1.00000
    187      -7.9372      1.00000
    188      -7.5884      1.00000
    189      -7.4364      1.00000
    190      -7.3709      1.00000
    191      -7.2829      1.00000
    192      -1.7240      1.00000
    193      -1.5703      1.00000
    194      -0.6095      1.00000
    195      -0.4775      1.00000
    196       0.0879      1.00000
    197       0.1107      1.00000
    198       0.1871      1.00000
    199       0.2689      1.00000
    200       0.2866      1.00000
    201       0.4246      1.00000
    202       0.4546      1.00000
    203       0.6249      1.00000
    204       0.7184      1.00000
    205       0.7831      1.00000
    206       0.8460      1.00000
    207       0.8739      1.00000
    208       0.8844      1.00000
    209       0.9510      1.00000
    210       0.9615      1.00000
    211       1.0087      1.00000
    212       1.0272      1.00000
    213       1.0482      1.00000
    214       1.0669      1.00000
    215       1.0859      1.00000
    216       1.1336      1.00000
    217       1.1581      1.00000
    218       1.1695      1.00000
    219       1.2018      1.00000
    220       1.2347      1.00000
    221       1.2382      1.00000
    222       1.2623      1.00000
    223       1.3190      1.00000
    224       1.3554      1.00000
    225       1.3877      1.00000
    226       1.3931      1.00000
    227       1.4261      1.00000
    228       1.4357      1.00000
    229       1.4668      1.00000
    230       1.4952      1.00000
    231       1.5148      1.00000
    232       1.5193      1.00000
    233       1.5353      1.00000
    234       1.5735      1.00000
    235       1.5977      1.00000
    236       1.6198      1.00000
    237       1.6420      1.00000
    238       1.6639      1.00000
    239       1.6777      1.00000
    240       1.6989      1.00000
    241       1.7293      1.00000
    242       1.7592      1.00000
    243       1.7916      1.00000
    244       1.8287      1.00000
    245       1.8407      1.00000
    246       1.8770      1.00000
    247       1.8907      1.00000
    248       1.9195      1.00000
    249       1.9248      1.00000
    250       1.9300      1.00000
    251       1.9554      1.00000
    252       2.0104      1.00000
    253       2.0212      1.00000
    254       2.0451      1.00000
    255       2.0713      1.00000
    256       2.0944      1.00000
    257       2.1051      1.00000
    258       2.1425      1.00000
    259       2.1583      1.00000
    260       2.1654      1.00000
    261       2.2394      1.00000
    262       2.2763      1.00000
    263       2.2948      1.00000
    264       2.3274      1.00000
    265       2.3552      1.00000
    266       2.3835      1.00000
    267       2.3878      1.00000
    268       2.4284      1.00000
    269       2.4723      1.00000
    270       2.4914      1.00000
    271       2.5100      1.00000
    272       2.5454      1.00000
    273       2.5521      1.00000
    274       2.5717      1.00000
    275       2.6040      1.00000
    276       2.6293      1.00000
    277       2.6586      1.00000
    278       2.7002      1.00000
    279       2.7268      1.00000
    280       2.7545      1.00000
    281       2.7673      1.00000
    282       2.8204      1.00000
    283       2.8371      1.00000
    284       2.8584      1.00000
    285       2.8874      1.00000
    286       2.9257      1.00000
    287       2.9336      1.00000
    288       2.9531      1.00000
    289       2.9737      1.00000
    290       2.9969      1.00000
    291       3.0583      1.00000
    292       3.0798      1.00000
    293       3.0993      1.00000
    294       3.1027      1.00000
    295       3.1323      1.00000
    296       3.1482      1.00000
    297       3.1745      1.00000
    298       3.1807      1.00000
    299       3.2104      1.00000
    300       3.2302      1.00000
    301       3.2667      1.00000
    302       3.2768      1.00000
    303       3.2913      1.00000
    304       3.3200      1.00000
    305       3.3437      1.00000
    306       3.3563      1.00000
    307       3.3766      1.00000
    308       3.4032      1.00000
    309       3.4134      1.00000
    310       3.4561      1.00000
    311       3.4654      1.00000
    312       3.4854      1.00000
    313       3.4969      1.00000
    314       3.5210      1.00000
    315       3.5364      1.00000
    316       3.5469      1.00000
    317       3.5605      1.00000
    318       3.5847      1.00000
    319       3.6223      1.00000
    320       3.6263      1.00000
    321       3.6683      1.00000
    322       3.6726      1.00000
    323       3.7063      1.00000
    324       3.7140      1.00000
    325       3.7325      1.00000
    326       3.7474      1.00000
    327       3.7763      1.00000
    328       3.8025      1.00000
    329       3.8057      1.00000
    330       3.8653      1.00000
    331       3.8754      1.00000
    332       3.8888      1.00000
    333       3.9158      1.00000
    334       3.9303      1.00000
    335       3.9460      1.00000
    336       3.9560      1.00000
    337       4.0274      1.00000
    338       4.0609      1.00000
    339       4.0878      1.00000
    340       4.1138      1.00000
    341       4.1238      1.00000
    342       4.1429      1.00000
    343       4.1804      1.00000
    344       4.2233      1.00000
    345       4.2424      1.00000
    346       4.2608      1.00000
    347       4.2944      1.00000
    348       4.3258      1.00000
    349       4.3410      1.00000
    350       4.3773      1.00000
    351       4.4164      1.00000
    352       4.4351      1.00000
    353       4.4609      1.00000
    354       4.5188      1.00000
    355       4.5347      1.00000
    356       4.5640      1.00000
    357       4.5842      1.00000
    358       4.6122      1.00000
    359       4.6994      1.00000
    360       4.7028      1.00000
    361       4.7407      1.00000
    362       4.7753      1.00000
    363       4.8269      1.00000
    364       4.8539      1.00000
    365       4.9076      1.00000
    366       4.9233      1.00000
    367       4.9780      1.00000
    368       5.0125      1.00000
    369       5.0666      1.00000
    370       5.0910      1.00000
    371       5.1477      1.00000
    372       5.1737      1.00000
    373       5.1944      1.00000
    374       5.2468      1.00000
    375       5.3796      1.00000
    376       5.4337      1.00000
    377       5.5572      1.00000
    378       5.6305      1.00000
    379       5.9799      1.00000
    380       6.0012      1.00000
    381       6.5744      1.00000
    382       8.2317      0.00000
    383       8.2510      0.00000
    384       8.2681      0.00000
    385       8.2866      0.00000
    386       8.2956      0.00000
    387       8.3037      0.00000
    388       8.3443      0.00000
    389       8.3572      0.00000
    390       8.3732      0.00000
    391       8.3873      0.00000
    392       8.3928      0.00000
    393       8.3996      0.00000
    394       8.4088      0.00000
    395       8.4105      0.00000
    396       8.4287      0.00000
    397       8.4408      0.00000
    398       8.4510      0.00000
    399       8.4645      0.00000
    400       8.4733      0.00000
    401       8.4843      0.00000
    402       8.4914      0.00000
    403       8.5081      0.00000
    404       8.5140      0.00000
    405       8.5385      0.00000
    406       8.5496      0.00000
    407       8.5519      0.00000
    408       8.5678      0.00000
    409       8.5767      0.00000
    410       8.5791      0.00000
    411       8.5903      0.00000
    412       8.6025      0.00000
    413       8.6076      0.00000
    414       8.6135      0.00000
    415       8.6167      0.00000
    416       8.6276      0.00000
    417       8.6338      0.00000
    418       8.6400      0.00000
    419       8.6449      0.00000
    420       8.6523      0.00000
    421       8.6567      0.00000
    422       8.6691      0.00000
    423       8.6705      0.00000
    424       8.6755      0.00000
    425       8.6792      0.00000
    426       8.7001      0.00000
    427       8.7037      0.00000
    428       8.7142      0.00000
    429       8.7191      0.00000
    430       8.7246      0.00000
    431       8.7285      0.00000
    432       8.7389      0.00000
    433       8.7466      0.00000
    434       8.7597      0.00000
    435       8.7645      0.00000
    436       8.7760      0.00000
    437       8.7774      0.00000
    438       8.7898      0.00000
    439       8.8031      0.00000
    440       8.8058      0.00000
    441       8.8174      0.00000
    442       8.8202      0.00000
    443       8.8346      0.00000
    444       8.8399      0.00000
    445       8.8506      0.00000
    446       8.8549      0.00000
    447       8.8612      0.00000
    448       8.8727      0.00000
    449       8.8793      0.00000
    450       8.8870      0.00000
    451       8.8984      0.00000
    452       8.8987      0.00000
    453       8.9086      0.00000
    454       8.9109      0.00000
    455       8.9181      0.00000
    456       8.9337      0.00000
    457       8.9349      0.00000
    458       8.9406      0.00000
    459       8.9490      0.00000
    460       8.9600      0.00000
    461       8.9728      0.00000
    462       8.9869      0.00000
    463       8.9996      0.00000
    464       9.0053      0.00000
 Fermi energy:         7.3140766824

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9016      1.00000
      2     -30.8593      1.00000
      3     -30.8168      1.00000
      4     -30.7363      1.00000
      5     -30.7226      1.00000
      6     -30.7161      1.00000
      7     -30.5885      1.00000
      8     -30.5753      1.00000
      9     -30.5615      1.00000
     10     -30.5539      1.00000
     11     -30.5414      1.00000
     12     -30.5118      1.00000
     13     -30.4295      1.00000
     14     -30.3653      1.00000
     15     -30.3537      1.00000
     16     -30.3487      1.00000
     17     -30.3184      1.00000
     18     -30.3004      1.00000
     19     -30.1462      1.00000
     20     -30.0506      1.00000
     21     -30.0455      1.00000
     22     -29.9694      1.00000
     23     -29.9593      1.00000
     24     -29.9066      1.00000
     25     -29.8735      1.00000
     26     -29.6999      1.00000
     27     -29.6043      1.00000
     28     -29.5448      1.00000
     29     -29.2163      1.00000
     30     -29.2006      1.00000
     31     -28.9309      1.00000
     32     -28.7962      1.00000
     33     -20.5515      1.00000
     34     -18.4627      1.00000
     35     -16.7093      1.00000
     36     -16.6704      1.00000
     37     -16.4699      1.00000
     38     -16.2904      1.00000
     39     -16.2452      1.00000
     40     -16.2122      1.00000
     41     -16.0681      1.00000
     42     -15.9831      1.00000
     43     -15.9315      1.00000
     44     -15.8614      1.00000
     45     -15.8485      1.00000
     46     -15.8051      1.00000
     47     -15.7484      1.00000
     48     -15.6991      1.00000
     49     -15.6433      1.00000
     50     -15.6220      1.00000
     51     -15.5560      1.00000
     52     -15.5179      1.00000
     53     -15.4828      1.00000
     54     -15.3505      1.00000
     55     -15.3069      1.00000
     56     -15.2427      1.00000
     57     -15.2219      1.00000
     58     -15.1640      1.00000
     59     -15.1199      1.00000
     60     -15.1096      1.00000
     61     -15.0607      1.00000
     62     -15.0524      1.00000
     63     -15.0030      1.00000
     64     -14.9223      1.00000
     65     -14.8813      1.00000
     66     -14.8454      1.00000
     67     -14.7287      1.00000
     68     -14.6867      1.00000
     69     -14.6338      1.00000
     70     -14.5956      1.00000
     71     -14.5114      1.00000
     72     -14.4526      1.00000
     73     -14.4244      1.00000
     74     -14.3334      1.00000
     75     -14.2902      1.00000
     76     -14.2565      1.00000
     77     -14.2108      1.00000
     78     -14.1514      1.00000
     79     -14.0088      1.00000
     80     -13.9536      1.00000
     81     -13.7629      1.00000
     82     -13.5934      1.00000
     83     -13.3990      1.00000
     84     -13.3704      1.00000
     85     -13.2655      1.00000
     86     -13.2441      1.00000
     87     -13.1960      1.00000
     88     -13.1721      1.00000
     89     -13.0718      1.00000
     90     -13.0102      1.00000
     91     -12.8819      1.00000
     92     -12.7770      1.00000
     93     -12.6116      1.00000
     94     -12.5673      1.00000
     95     -12.5208      1.00000
     96     -12.4181      1.00000
     97     -12.3068      1.00000
     98     -12.2404      1.00000
     99     -12.2151      1.00000
    100     -12.1400      1.00000
    101     -12.1211      1.00000
    102     -12.0943      1.00000
    103     -12.0511      1.00000
    104     -12.0050      1.00000
    105     -11.9887      1.00000
    106     -11.9759      1.00000
    107     -11.9345      1.00000
    108     -11.9171      1.00000
    109     -11.9016      1.00000
    110     -11.8578      1.00000
    111     -11.8370      1.00000
    112     -11.8341      1.00000
    113     -11.7941      1.00000
    114     -11.7768      1.00000
    115     -11.7415      1.00000
    116     -11.7378      1.00000
    117     -11.7199      1.00000
    118     -11.6805      1.00000
    119     -11.6577      1.00000
    120     -11.6354      1.00000
    121     -11.6243      1.00000
    122     -11.5851      1.00000
    123     -11.5651      1.00000
    124     -11.5377      1.00000
    125     -11.5183      1.00000
    126     -11.5021      1.00000
    127     -11.4493      1.00000
    128     -11.4281      1.00000
    129     -11.4056      1.00000
    130     -11.3516      1.00000
    131     -11.3293      1.00000
    132     -11.2065      1.00000
    133     -11.1601      1.00000
    134     -11.1129      1.00000
    135     -11.0768      1.00000
    136     -11.0252      1.00000
    137     -11.0099      1.00000
    138     -10.9734      1.00000
    139     -10.8708      1.00000
    140     -10.8599      1.00000
    141     -10.6962      1.00000
    142     -10.6132      1.00000
    143     -10.4901      1.00000
    144     -10.2666      1.00000
    145     -10.2000      1.00000
    146     -10.1767      1.00000
    147     -10.1510      1.00000
    148     -10.0769      1.00000
    149     -10.0439      1.00000
    150     -10.0070      1.00000
    151      -9.8673      1.00000
    152      -9.8638      1.00000
    153      -9.8212      1.00000
    154      -9.7973      1.00000
    155      -9.7459      1.00000
    156      -9.6625      1.00000
    157      -9.6494      1.00000
    158      -9.5920      1.00000
    159      -9.5390      1.00000
    160      -9.4748      1.00000
    161      -9.4690      1.00000
    162      -9.4276      1.00000
    163      -9.3767      1.00000
    164      -9.3406      1.00000
    165      -9.3269      1.00000
    166      -9.2833      1.00000
    167      -9.1970      1.00000
    168      -9.1655      1.00000
    169      -9.0741      1.00000
    170      -9.0330      1.00000
    171      -9.0120      1.00000
    172      -8.9756      1.00000
    173      -8.9518      1.00000
    174      -8.8704      1.00000
    175      -8.8394      1.00000
    176      -8.8226      1.00000
    177      -8.7184      1.00000
    178      -8.7033      1.00000
    179      -8.5889      1.00000
    180      -8.5629      1.00000
    181      -8.5040      1.00000
    182      -8.4051      1.00000
    183      -8.3900      1.00000
    184      -8.2141      1.00000
    185      -8.1267      1.00000
    186      -8.0158      1.00000
    187      -7.9435      1.00000
    188      -7.5885      1.00000
    189      -7.4366      1.00000
    190      -7.3730      1.00000
    191      -7.2839      1.00000
    192      -1.7265      1.00000
    193      -1.5765      1.00000
    194      -0.6379      1.00000
    195      -0.4848      1.00000
    196       0.0848      1.00000
    197       0.1079      1.00000
    198       0.1861      1.00000
    199       0.2662      1.00000
    200       0.2817      1.00000
    201       0.4122      1.00000
    202       0.4527      1.00000
    203       0.6251      1.00000
    204       0.7169      1.00000
    205       0.7806      1.00000
    206       0.8446      1.00000
    207       0.8740      1.00000
    208       0.8845      1.00000
    209       0.9472      1.00000
    210       0.9613      1.00000
    211       1.0047      1.00000
    212       1.0279      1.00000
    213       1.0442      1.00000
    214       1.0670      1.00000
    215       1.0849      1.00000
    216       1.1312      1.00000
    217       1.1579      1.00000
    218       1.1680      1.00000
    219       1.2017      1.00000
    220       1.2342      1.00000
    221       1.2389      1.00000
    222       1.2595      1.00000
    223       1.3186      1.00000
    224       1.3556      1.00000
    225       1.3867      1.00000
    226       1.3926      1.00000
    227       1.4247      1.00000
    228       1.4301      1.00000
    229       1.4625      1.00000
    230       1.4949      1.00000
    231       1.5145      1.00000
    232       1.5196      1.00000
    233       1.5352      1.00000
    234       1.5740      1.00000
    235       1.5981      1.00000
    236       1.6175      1.00000
    237       1.6396      1.00000
    238       1.6635      1.00000
    239       1.6771      1.00000
    240       1.6972      1.00000
    241       1.7296      1.00000
    242       1.7551      1.00000
    243       1.7922      1.00000
    244       1.8286      1.00000
    245       1.8366      1.00000
    246       1.8748      1.00000
    247       1.8902      1.00000
    248       1.9185      1.00000
    249       1.9233      1.00000
    250       1.9308      1.00000
    251       1.9535      1.00000
    252       2.0098      1.00000
    253       2.0201      1.00000
    254       2.0441      1.00000
    255       2.0714      1.00000
    256       2.0944      1.00000
    257       2.1045      1.00000
    258       2.1420      1.00000
    259       2.1582      1.00000
    260       2.1656      1.00000
    261       2.2333      1.00000
    262       2.2724      1.00000
    263       2.2946      1.00000
    264       2.3263      1.00000
    265       2.3537      1.00000
    266       2.3824      1.00000
    267       2.3861      1.00000
    268       2.4292      1.00000
    269       2.4700      1.00000
    270       2.4911      1.00000
    271       2.5074      1.00000
    272       2.5453      1.00000
    273       2.5521      1.00000
    274       2.5723      1.00000
    275       2.6027      1.00000
    276       2.6291      1.00000
    277       2.6594      1.00000
    278       2.6994      1.00000
    279       2.7242      1.00000
    280       2.7540      1.00000
    281       2.7674      1.00000
    282       2.8192      1.00000
    283       2.8378      1.00000
    284       2.8568      1.00000
    285       2.8847      1.00000
    286       2.9238      1.00000
    287       2.9329      1.00000
    288       2.9507      1.00000
    289       2.9729      1.00000
    290       2.9972      1.00000
    291       3.0582      1.00000
    292       3.0796      1.00000
    293       3.0979      1.00000
    294       3.1021      1.00000
    295       3.1321      1.00000
    296       3.1477      1.00000
    297       3.1732      1.00000
    298       3.1806      1.00000
    299       3.2093      1.00000
    300       3.2300      1.00000
    301       3.2674      1.00000
    302       3.2771      1.00000
    303       3.2921      1.00000
    304       3.3200      1.00000
    305       3.3434      1.00000
    306       3.3565      1.00000
    307       3.3773      1.00000
    308       3.4011      1.00000
    309       3.4116      1.00000
    310       3.4563      1.00000
    311       3.4639      1.00000
    312       3.4866      1.00000
    313       3.4968      1.00000
    314       3.5209      1.00000
    315       3.5365      1.00000
    316       3.5475      1.00000
    317       3.5581      1.00000
    318       3.5832      1.00000
    319       3.6226      1.00000
    320       3.6267      1.00000
    321       3.6689      1.00000
    322       3.6733      1.00000
    323       3.7060      1.00000
    324       3.7139      1.00000
    325       3.7303      1.00000
    326       3.7478      1.00000
    327       3.7761      1.00000
    328       3.8021      1.00000
    329       3.8062      1.00000
    330       3.8655      1.00000
    331       3.8747      1.00000
    332       3.8887      1.00000
    333       3.9148      1.00000
    334       3.9331      1.00000
    335       3.9503      1.00000
    336       3.9573      1.00000
    337       4.0276      1.00000
    338       4.0599      1.00000
    339       4.0881      1.00000
    340       4.1138      1.00000
    341       4.1240      1.00000
    342       4.1433      1.00000
    343       4.1817      1.00000
    344       4.2227      1.00000
    345       4.2427      1.00000
    346       4.2608      1.00000
    347       4.2974      1.00000
    348       4.3285      1.00000
    349       4.3409      1.00000
    350       4.3745      1.00000
    351       4.4157      1.00000
    352       4.4374      1.00000
    353       4.4610      1.00000
    354       4.5209      1.00000
    355       4.5354      1.00000
    356       4.5648      1.00000
    357       4.5859      1.00000
    358       4.6124      1.00000
    359       4.6995      1.00000
    360       4.7038      1.00000
    361       4.7409      1.00000
    362       4.7754      1.00000
    363       4.8252      1.00000
    364       4.8543      1.00000
    365       4.9074      1.00000
    366       4.9245      1.00000
    367       4.9790      1.00000
    368       5.0125      1.00000
    369       5.0659      1.00000
    370       5.0947      1.00000
    371       5.1490      1.00000
    372       5.1700      1.00000
    373       5.1924      1.00000
    374       5.2472      1.00000
    375       5.3800      1.00000
    376       5.4348      1.00000
    377       5.5602      1.00000
    378       5.6302      1.00000
    379       5.9821      1.00000
    380       6.0008      1.00000
    381       7.0782      1.00000
    382       8.2284      0.00000
    383       8.2477      0.00000
    384       8.2662      0.00000
    385       8.2853      0.00000
    386       8.2877      0.00000
    387       8.2996      0.00000
    388       8.3415      0.00000
    389       8.3545      0.00000
    390       8.3720      0.00000
    391       8.3789      0.00000
    392       8.3914      0.00000
    393       8.3938      0.00000
    394       8.4050      0.00000
    395       8.4067      0.00000
    396       8.4285      0.00000
    397       8.4364      0.00000
    398       8.4490      0.00000
    399       8.4633      0.00000
    400       8.4698      0.00000
    401       8.4732      0.00000
    402       8.4850      0.00000
    403       8.5057      0.00000
    404       8.5134      0.00000
    405       8.5350      0.00000
    406       8.5414      0.00000
    407       8.5521      0.00000
    408       8.5614      0.00000
    409       8.5701      0.00000
    410       8.5776      0.00000
    411       8.5836      0.00000
    412       8.5895      0.00000
    413       8.6025      0.00000
    414       8.6108      0.00000
    415       8.6133      0.00000
    416       8.6223      0.00000
    417       8.6316      0.00000
    418       8.6325      0.00000
    419       8.6374      0.00000
    420       8.6444      0.00000
    421       8.6499      0.00000
    422       8.6634      0.00000
    423       8.6710      0.00000
    424       8.6752      0.00000
    425       8.6784      0.00000
    426       8.6848      0.00000
    427       8.6988      0.00000
    428       8.7036      0.00000
    429       8.7141      0.00000
    430       8.7195      0.00000
    431       8.7251      0.00000
    432       8.7330      0.00000
    433       8.7384      0.00000
    434       8.7473      0.00000
    435       8.7626      0.00000
    436       8.7633      0.00000
    437       8.7762      0.00000
    438       8.7844      0.00000
    439       8.7967      0.00000
    440       8.8008      0.00000
    441       8.8061      0.00000
    442       8.8177      0.00000
    443       8.8236      0.00000
    444       8.8350      0.00000
    445       8.8398      0.00000
    446       8.8513      0.00000
    447       8.8560      0.00000
    448       8.8613      0.00000
    449       8.8731      0.00000
    450       8.8784      0.00000
    451       8.8874      0.00000
    452       8.8963      0.00000
    453       8.9043      0.00000
    454       8.9089      0.00000
    455       8.9154      0.00000
    456       8.9272      0.00000
    457       8.9304      0.00000
    458       8.9384      0.00000
    459       8.9435      0.00000
    460       8.9478      0.00000
    461       8.9598      0.00000
    462       8.9813      0.00000
    463       8.9856      0.00000
    464       8.9938      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
 21.763 -16.335  -0.032  -0.033  -0.014   0.025   0.026   0.012
-16.335   8.078   0.014   0.015   0.006  -0.012  -0.013  -0.005
 -0.032   0.014  10.593   0.008   0.005  -5.313  -0.006  -0.002
 -0.033   0.015   0.008  10.603   0.012  -0.006  -5.319  -0.012
 -0.014   0.006   0.005   0.012  10.606  -0.002  -0.012  -5.322
  0.025  -0.012  -5.313  -0.006  -0.002  14.042   0.004   0.000
  0.026  -0.013  -0.006  -5.319  -0.012   0.004  14.046   0.011
  0.012  -0.005  -0.002  -0.012  -5.322   0.000   0.011  14.049
  0.003  -0.001  -0.004  -0.001  -0.009   0.003  -0.000   0.006
  0.004  -0.002  -0.009  -0.009  -0.001   0.006   0.006  -0.000
  0.001  -0.001   0.005  -0.011   0.002  -0.004   0.008  -0.002
  0.007  -0.003  -0.001  -0.004  -0.009  -0.000   0.003   0.006
  0.003  -0.002   0.009  -0.000  -0.004  -0.006   0.000   0.003
 -0.005   0.003   0.008   0.001   0.018  -0.006   0.000  -0.012
 -0.009   0.004   0.018   0.018   0.001  -0.012  -0.012   0.000
 -0.002   0.001  -0.011   0.022  -0.005   0.007  -0.016   0.004
 -0.015   0.006   0.001   0.008   0.018   0.000  -0.006  -0.013
 -0.006   0.003  -0.019   0.000   0.009   0.013  -0.000  -0.006
 -0.005   0.003   0.009  -0.000  -0.007   0.001  -0.000   0.005
 -0.014   0.007   0.002  -0.004  -0.003   0.001   0.003   0.003
 -0.005   0.002   0.006  -0.001   0.001   0.000   0.004  -0.001
  0.005  -0.003   0.003  -0.017  -0.000  -0.002   0.006  -0.001
 -0.002   0.001   0.001  -0.000   0.008  -0.001   0.003  -0.002
 -0.001  -0.000   0.002  -0.000  -0.001  -0.003   0.003   0.003
  0.003  -0.001   0.003  -0.001  -0.012  -0.003   0.001   0.007
 -0.005   0.003   0.009  -0.000  -0.007   0.001  -0.000   0.005
 -0.014   0.007   0.002  -0.004  -0.002   0.001   0.003   0.003
 -0.005   0.002   0.006  -0.001   0.001   0.000   0.003  -0.001
  0.005  -0.003   0.002  -0.016  -0.000  -0.002   0.006  -0.001
 -0.002   0.001   0.001  -0.000   0.007  -0.001   0.003  -0.002
 -0.001  -0.000   0.002  -0.000  -0.001  -0.003   0.003   0.003
  0.003  -0.001   0.003  -0.001  -0.012  -0.003   0.001   0.006
 pseudopotential strength for first ion, spin component:           2
 21.763 -16.335  -0.032  -0.033  -0.014   0.025   0.026   0.012
-16.335   8.078   0.014   0.015   0.006  -0.012  -0.013  -0.005
 -0.032   0.014  10.594   0.008   0.005  -5.314  -0.006  -0.002
 -0.033   0.015   0.008  10.604   0.012  -0.006  -5.319  -0.012
 -0.014   0.006   0.005   0.012  10.606  -0.002  -0.012  -5.323
  0.025  -0.012  -5.314  -0.006  -0.002  14.043   0.004   0.000
  0.026  -0.013  -0.006  -5.319  -0.012   0.004  14.046   0.011
  0.012  -0.005  -0.002  -0.012  -5.323   0.000   0.011  14.049
  0.003  -0.001  -0.004  -0.001  -0.009   0.003  -0.000   0.006
  0.004  -0.002  -0.009  -0.009  -0.001   0.006   0.006  -0.000
  0.001  -0.001   0.005  -0.011   0.002  -0.004   0.008  -0.002
  0.007  -0.003  -0.001  -0.004  -0.009  -0.000   0.003   0.006
  0.003  -0.002   0.009  -0.000  -0.004  -0.006   0.000   0.003
 -0.005   0.003   0.008   0.001   0.018  -0.006  -0.000  -0.012
 -0.009   0.004   0.018   0.018   0.001  -0.012  -0.012  -0.000
 -0.002   0.001  -0.011   0.022  -0.005   0.007  -0.016   0.004
 -0.015   0.006   0.001   0.008   0.018  -0.000  -0.006  -0.013
 -0.006   0.003  -0.019   0.000   0.009   0.013  -0.000  -0.006
 -0.005   0.003   0.009  -0.000  -0.007   0.001  -0.000   0.005
 -0.014   0.007   0.002  -0.004  -0.003   0.001   0.003   0.003
 -0.005   0.002   0.006  -0.001   0.001   0.000   0.004  -0.001
  0.005  -0.003   0.003  -0.017  -0.000  -0.003   0.006  -0.001
 -0.002   0.001   0.001  -0.000   0.007  -0.001   0.003  -0.002
 -0.001  -0.000   0.002  -0.000  -0.001  -0.003   0.003   0.003
  0.003  -0.001   0.003  -0.001  -0.012  -0.003   0.001   0.007
 -0.005   0.003   0.009  -0.000  -0.007   0.001  -0.000   0.005
 -0.014   0.007   0.002  -0.004  -0.002   0.001   0.003   0.003
 -0.005   0.002   0.006  -0.001   0.001   0.000   0.003  -0.001
  0.005  -0.003   0.003  -0.016  -0.000  -0.002   0.006  -0.001
 -0.002   0.001   0.001  -0.000   0.007  -0.001   0.003  -0.002
 -0.001  -0.000   0.002  -0.000  -0.001  -0.003   0.003   0.003
  0.003  -0.001   0.003  -0.001  -0.012  -0.003   0.001   0.006
 total augmentation occupancy for first ion, spin component:           1
  1.903  -0.301  -0.003  -0.003  -0.002   0.000  -0.000   0.000   0.002  -0.001   0.001   0.001  -0.002   0.000   0.001   0.000
 -0.301   0.972  -0.020  -0.031  -0.010   0.011   0.014   0.006   0.043   0.076   0.015   0.077   0.037   0.012   0.018   0.003
 -0.003  -0.020   2.056   0.001  -0.001  -0.079  -0.002   0.000  -0.010  -0.032  -0.005  -0.043  -0.016   0.000  -0.001  -0.000
 -0.003  -0.031   0.001   2.059  -0.000  -0.002  -0.081  -0.001  -0.046  -0.021   0.010  -0.014   0.003  -0.001   0.000   0.001
 -0.002  -0.010  -0.001  -0.000   2.061   0.000  -0.001  -0.083  -0.025  -0.044  -0.006  -0.021   0.007  -0.000  -0.001  -0.000
  0.000   0.011  -0.079  -0.002   0.000   0.018   0.002   0.001   0.008   0.019   0.002   0.026   0.006   0.002   0.004   0.000
 -0.000   0.014  -0.002  -0.081  -0.001   0.002   0.019   0.001   0.028   0.015  -0.002   0.010  -0.000   0.005   0.003  -0.000
  0.000   0.006   0.000  -0.001  -0.083   0.001   0.001   0.020   0.016   0.027   0.002   0.015  -0.002   0.003   0.005   0.001
  0.002   0.043  -0.010  -0.046  -0.025   0.008   0.028   0.016   0.804   0.075  -0.009   0.067  -0.053   0.159   0.014  -0.002
 -0.001   0.076  -0.032  -0.021  -0.044   0.019   0.015   0.027   0.075   0.808   0.039   0.049  -0.001   0.014   0.159   0.009
  0.001   0.015  -0.005   0.010  -0.006   0.002  -0.002   0.002  -0.009   0.039   0.307   0.012  -0.001  -0.002   0.009   0.056
  0.001   0.077  -0.043  -0.014  -0.021   0.026   0.010   0.015   0.067   0.049   0.012   0.839   0.010   0.016   0.012   0.003
 -0.002   0.037  -0.016   0.003   0.007   0.006  -0.000  -0.002  -0.053  -0.001  -0.001   0.010   0.309  -0.011  -0.001  -0.001
  0.000   0.012   0.000  -0.001  -0.000   0.002   0.005   0.003   0.159   0.014  -0.002   0.016  -0.011   0.034   0.003  -0.000
  0.001   0.018  -0.001   0.000  -0.001   0.004   0.003   0.005   0.014   0.159   0.009   0.012  -0.001   0.003   0.033   0.002
  0.000   0.003  -0.000   0.001  -0.000   0.000  -0.000   0.001  -0.002   0.009   0.056   0.003  -0.001  -0.000   0.002   0.010
  0.002   0.012  -0.001  -0.000  -0.000   0.005   0.002   0.003   0.016   0.012   0.002   0.169   0.001   0.004   0.003   0.001
 -0.000   0.008  -0.002   0.000   0.001   0.001  -0.000  -0.000  -0.011  -0.001  -0.001   0.001   0.055  -0.003  -0.000  -0.000
  0.006  -0.341   0.266   0.009  -0.068  -0.181  -0.024   0.013  -0.084  -0.218   0.059  -0.433  -0.222  -0.015  -0.043   0.011
 -0.007  -1.069   0.021  -0.001   0.025  -0.046  -0.043  -0.058  -0.653  -0.426  -0.134  -0.605   0.060  -0.144  -0.094  -0.026
 -0.007  -0.247   0.175   0.054   0.011  -0.133  -0.056  -0.010  -0.168  -0.127  -0.173  -0.492   0.002  -0.036  -0.026  -0.030
 -0.008   0.404   0.001  -0.324  -0.013   0.020   0.210   0.024   0.556   0.177  -0.169   0.101  -0.009   0.114   0.034  -0.031
  0.002  -0.194   0.009   0.032   0.185  -0.009  -0.029  -0.142  -0.179  -0.505  -0.146  -0.087  -0.006  -0.035  -0.104  -0.030
 -0.013   0.031  -0.007   0.050   0.008   0.005  -0.030  -0.004   0.048  -0.137   0.002   0.063  -0.243   0.013  -0.028   0.002
 -0.000   0.193  -0.039  -0.009  -0.194   0.059   0.019   0.141  -0.002   0.541  -0.016   0.208  -0.047  -0.001   0.111  -0.002
 -0.008   0.378  -0.336  -0.014   0.080   0.205   0.026  -0.016   0.096   0.244  -0.062   0.478   0.249   0.017   0.047  -0.012
  0.002   1.172  -0.040  -0.003  -0.034   0.053   0.046   0.062   0.704   0.460   0.150   0.668  -0.063   0.155   0.101   0.029
  0.006   0.278  -0.225  -0.069  -0.013   0.151   0.062   0.010   0.185   0.140   0.194   0.540   0.001   0.039   0.028   0.033
  0.010  -0.444   0.002   0.406   0.026  -0.021  -0.238  -0.029  -0.612  -0.203   0.188  -0.113   0.012  -0.124  -0.038   0.034
 -0.003   0.210  -0.010  -0.046  -0.237   0.010   0.034   0.160   0.205   0.556   0.158   0.093   0.005   0.039   0.113   0.032
  0.014  -0.034   0.007  -0.060  -0.012  -0.005   0.033   0.006  -0.049   0.154   0.000  -0.068   0.266  -0.013   0.031  -0.002
  0.001  -0.212   0.053   0.018   0.248  -0.065  -0.023  -0.159  -0.001  -0.595   0.016  -0.227   0.051   0.001  -0.120   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   0.001  -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


------------------------ 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     -33.95     11.05
 species Ce NT=   1 L=   0     0.990    -0.096
 species Ce NT=   1 L=   1     0.969     0.000
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.962     0.970
 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   5.846   1.020   0.816   9.718
    2        2.023   5.825   0.880   0.754   9.483
    3        2.038   5.837   1.003   0.819   9.698
    4        2.039   5.846   1.032   0.829   9.746
    5        2.046   5.854   1.070   0.851   9.822
    6        2.043   5.845   1.055   0.841   9.784
    7        2.027   5.826   0.895   0.784   9.531
    8        2.043   5.840   1.081   0.869   9.835
    9        2.117   5.736   1.959   1.602  11.414
   10        2.059   5.841   1.168   0.939  10.007
   11        2.056   5.862   1.173   0.925  10.016
   12        2.045   5.831   1.022   0.862   9.759
   13        2.036   5.831   1.008   0.828   9.703
   14        2.027   5.835   0.898   0.761   9.521
   15        2.034   5.845   0.972   0.803   9.653
   16        2.034   5.831   0.972   0.812   9.649
   17        2.066   5.773   0.597   1.161   9.596
   18        2.049   5.837   1.116   0.896   9.898
   19        2.031   5.835   0.950   0.785   9.600
   20        2.068   5.800   1.134   0.984   9.987
   21        2.063   5.820   1.247   0.934  10.064
   22        2.038   5.836   0.994   0.807   9.675
   23        2.079   5.871   1.355   1.049  10.353
   24        2.037   5.842   0.995   0.824   9.698
   25        2.037   5.840   0.984   0.815   9.676
   26        2.028   5.834   0.934   0.770   9.566
   27        2.031   5.831   0.953   0.795   9.611
   28        2.033   5.844   0.961   0.793   9.632
   29        2.026   5.833   0.878   0.758   9.496
   30        2.035   5.844   0.975   0.804   9.658
   31        2.036   5.848   1.015   0.814   9.714
   32        2.047   5.852   1.086   0.887   9.872
   33        1.587   3.461   0.000   0.000   5.048
   34        1.581   3.511   0.000   0.000   5.092
   35        1.577   3.473   0.000   0.000   5.050
   36        1.578   3.482   0.000   0.000   5.059
   37        1.574   3.485   0.000   0.000   5.059
   38        1.584   3.525   0.000   0.000   5.108
   39        1.579   3.504   0.000   0.000   5.083
   40        1.581   3.502   0.000   0.000   5.083
   41        1.586   3.547   0.000   0.000   5.134
   42        1.575   3.478   0.000   0.000   5.053
   43        1.576   3.501   0.000   0.000   5.077
   44        1.579   3.513   0.000   0.000   5.091
   45        1.583   3.531   0.000   0.000   5.114
   46        1.648   3.749   0.000   0.000   5.397
   47        1.582   3.533   0.000   0.000   5.115
   48        1.585   3.526   0.000   0.000   5.111
   49        1.585   3.532   0.000   0.000   5.117
   50        1.579   3.497   0.000   0.000   5.076
   51        1.579   3.475   0.000   0.000   5.054
   52        1.595   3.559   0.000   0.000   5.154
   53        1.581   3.484   0.000   0.000   5.065
   54        1.584   3.463   0.000   0.000   5.047
   55        1.577   3.482   0.000   0.000   5.059
   56        1.580   3.509   0.000   0.000   5.088
   57        1.587   3.537   0.000   0.000   5.124
   58        1.588   3.559   0.000   0.000   5.147
   59        1.579   3.515   0.000   0.000   5.093
   60        1.588   3.543   0.000   0.000   5.131
   61        1.579   3.468   0.000   0.000   5.047
   62        1.583   3.535   0.000   0.000   5.118
   63        1.589   3.518   0.000   0.000   5.106
   64        1.582   3.511   0.000   0.000   5.092
   65        1.578   3.503   0.000   0.000   5.081
   66        1.581   3.519   0.000   0.000   5.100
   67        1.586   3.541   0.000   0.000   5.127
   68        1.584   3.477   0.000   0.000   5.061
   69        1.575   3.463   0.000   0.000   5.038
   70        1.580   3.516   0.000   0.000   5.097
   71        1.617   3.657   0.000   0.000   5.274
   72        1.596   3.489   0.000   0.000   5.086
   73        1.583   3.517   0.000   0.000   5.099
   74        1.577   3.505   0.000   0.000   5.082
   75        1.587   3.487   0.000   0.000   5.074
   76        1.579   3.503   0.000   0.000   5.082
   77        1.573   3.474   0.000   0.000   5.046
   78        1.584   3.541   0.000   0.000   5.125
   79        1.575   3.466   0.000   0.000   5.041
   80        1.576   3.491   0.000   0.000   5.067
   81        1.576   3.478   0.000   0.000   5.054
   82        1.587   3.522   0.000   0.000   5.109
   83        1.578   3.485   0.000   0.000   5.063
   84        1.591   3.554   0.000   0.000   5.145
   85        1.580   3.481   0.000   0.000   5.060
   86        1.583   3.528   0.000   0.000   5.111
   87        1.580   3.494   0.000   0.000   5.074
   88        1.577   3.490   0.000   0.000   5.067
   89        1.580   3.500   0.000   0.000   5.080
   90        1.586   3.532   0.000   0.000   5.119
   91        1.595   3.585   0.000   0.000   5.179
   92        1.576   3.491   0.000   0.000   5.067
   93        1.582   3.515   0.000   0.000   5.098
   94        1.581   3.520   0.000   0.000   5.101
   95        1.586   3.539   0.000   0.000   5.125
--------------------------------------------------
tot        165.168 408.040  33.381  27.972 634.561



 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  -0.000  -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  -0.001  -0.004  -0.005
    9       -0.006  -0.002  -0.036  -0.292  -0.336
   10       -0.000   0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000  -0.001  -0.005  -0.006
   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  -0.000   0.000   0.002   0.002
   15       -0.000  -0.000  -0.000  -0.001  -0.001
   16        0.000  -0.000   0.000   0.001   0.001
   17       -0.007  -0.008   0.000   0.950   0.934
   18       -0.000  -0.000  -0.000   0.000   0.000
   19        0.000   0.000  -0.000  -0.001  -0.000
   20       -0.005  -0.004  -0.043  -0.321  -0.373
   21       -0.000  -0.001  -0.002  -0.008  -0.012
   22       -0.000   0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000  -0.000  -0.001
   24       -0.000   0.000  -0.000  -0.000  -0.000
   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   0.000   0.001
   28       -0.000  -0.000   0.000   0.001   0.001
   29        0.000   0.000  -0.000  -0.001  -0.001
   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   0.000
   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   0.001   0.000   0.000   0.001
   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   0.006   0.000   0.000   0.006
   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  -0.005   0.000   0.000  -0.005
   45        0.000   0.000   0.000   0.000   0.000
   46        0.001   0.016   0.000   0.000   0.017
   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   0.000   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   0.001   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   0.000   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   0.002   0.000   0.000   0.002
   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  -0.004   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   0.007   0.000   0.000   0.007
   72       -0.000   0.002   0.000   0.000   0.002
   73       -0.000  -0.000   0.000   0.000  -0.000
   74        0.000   0.000   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  -0.006   0.000   0.000  -0.007
   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   0.001   0.000   0.000   0.001
   82        0.000   0.018   0.000   0.000   0.018
   83        0.000   0.008   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  -0.000   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         -0.019   0.030  -0.084   0.319   0.247

    CHARGE:  cpu time      0.0771: real time      0.0771
    FORLOC:  cpu time      0.0182: real time      0.0185
    FORHF :  cpu time     54.5487: real time     54.5809
    FORNL :  cpu time      0.6738: real time      0.6739
    STRESS:  cpu time      2.0416: real time      2.0433
    FORCOR:  cpu time      0.2741: real time      0.2741
    FORHAR:  cpu time      0.0268: real time      0.0269
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0016: real time      0.0016

  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  -17732.35224-18444.37102-18162.38121   527.93642   157.71609  -181.01860
  Hartree  4014.19382  3590.05952  3844.26975   225.88532   109.92411  -106.17470
  E(xc)   -2775.65042 -2776.26766 -2776.39816     1.25938     0.24753    -0.29629
  Local   -2481.80132 -1366.72077 -1906.13941  -757.06249  -276.25694   290.75009
  n-local   706.70392   716.75698   726.02324    -9.32546     1.26664     2.55680
  augment  -563.63681  -562.97776  -565.29584    -3.06142    -1.84721    -0.35246
  Kinetic 15574.19648 15577.57072 15550.74309    15.02589     1.10017    -9.40833
  Fock     -991.43691  -984.58654  -979.94584    -5.20871     0.67350     3.93011
  -------------------------------------------------------------------------------------
  Total     110.38862   109.63558    91.04771    -4.55107    -7.17612    -0.01339
  in kB     143.11020   142.13395   118.03623    -5.90010    -9.30328    -0.01735
  external pressure =      134.43 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
 -----------------------------------------------------------------------------------------------
   -.632E+02 -.224E+02 -.407E+02   0.632E+02 0.230E+02 0.411E+02   -.459E+00 -.111E+01 -.119E+01   0.411E-03 0.195E-02 -.466E-03
   -.532E+02 -.725E+02 -.328E+02   0.494E+02 0.760E+02 0.323E+02   0.182E+01 -.118E+01 -.103E+00   -.155E-02 -.235E-02 -.995E-03
   -.434E+02 0.194E+02 -.707E+02   0.432E+02 -.236E+02 0.663E+02   -.102E+00 0.830E+00 0.375E+01   -.601E-03 0.239E-02 0.257E-02
   0.407E+02 -.486E+02 -.232E+02   -.391E+02 0.489E+02 0.223E+02   0.538E+00 -.314E+00 0.477E+00   -.560E-03 0.509E-03 -.134E-02
   0.243E+02 -.126E+03 -.306E+02   -.224E+02 0.127E+03 0.309E+02   0.278E+00 0.616E-01 -.214E+01   0.444E-02 -.386E-02 -.295E-02
   -.620E+02 -.243E+02 -.107E+03   0.618E+02 0.205E+02 0.109E+03   0.747E+00 0.290E+01 -.100E+01   0.100E-03 -.261E-02 -.290E-02
   0.849E+02 0.843E+02 -.630E+02   -.836E+02 -.868E+02 0.648E+02   -.189E+01 0.348E+00 0.427E+00   -.630E-04 0.208E-02 -.129E-02
   0.105E+03 -.656E+02 -.127E+02   -.105E+03 0.634E+02 0.968E+01   -.188E+01 0.593E+00 0.254E+01   0.181E-04 0.410E-02 0.346E-02
   0.156E+03 -.540E+03 0.183E+03   -.162E+03 0.549E+03 -.191E+03   -.883E+00 0.585E+01 -.340E+01   -.200E-02 0.280E-02 0.516E-02
   0.776E+01 -.496E+02 0.150E+03   -.107E+02 0.469E+02 -.146E+03   0.149E+01 0.330E+01 -.266E+01   -.375E-03 -.269E-02 0.300E-02
   -.912E+02 0.433E+02 0.158E+02   0.935E+02 -.473E+02 -.120E+02   -.124E+00 0.329E+00 -.113E+00   -.264E-03 0.668E-02 0.280E-03
   0.768E+02 -.143E+02 0.313E+02   -.729E+02 0.199E+02 -.312E+02   -.264E+01 -.430E+00 -.489E+00   -.761E-03 -.178E-02 0.324E-03
   -.114E+03 -.281E+02 0.354E+02   0.111E+03 0.278E+02 -.346E+02   0.209E+01 0.371E+00 -.135E+01   -.237E-03 0.199E-02 -.213E-02
   0.384E+02 0.150E+02 -.589E+02   -.372E+02 -.149E+02 0.584E+02   -.950E+00 0.296E+00 -.251E-01   -.223E-02 0.209E-02 -.384E-02
   0.329E+02 0.124E+03 -.700E+02   -.337E+02 -.125E+03 0.693E+02   -.702E+00 -.453E+00 -.809E-01   -.360E-03 0.222E-02 -.210E-02
   -.636E+02 -.550E+02 -.268E+02   0.631E+02 0.592E+02 0.272E+02   0.933E+00 -.987E+00 0.649E-01   0.763E-03 -.362E-02 0.970E-02
   -.105E+03 0.127E+03 -.158E+03   0.104E+03 -.127E+03 0.154E+03   0.904E+00 -.924E-01 0.244E+01   -.106E-01 -.436E-01 0.121E-01
   -.103E+03 0.595E+02 -.681E+00   0.104E+03 -.640E+02 0.153E+00   0.229E+01 0.333E+01 0.562E+00   0.387E-02 0.623E-02 -.120E-02
   0.133E+03 -.228E+02 0.162E+02   -.131E+03 0.215E+02 -.178E+02   -.183E+01 0.999E+00 0.781E+00   0.125E-02 0.472E-02 0.531E-03
   -.784E+02 -.323E+03 0.164E+03   0.748E+02 0.323E+03 -.160E+03   0.796E+00 0.266E+01 -.895E+00   0.241E-02 0.711E-02 -.191E-02
   0.137E+03 0.192E+03 0.219E+03   -.133E+03 -.188E+03 -.219E+03   -.290E+01 -.341E+01 -.251E+01   -.775E-03 -.106E-01 0.347E-02
   0.615E+02 -.456E+02 0.744E+02   -.582E+02 0.427E+02 -.754E+02   -.305E+01 0.188E+01 0.861E+00   0.135E-02 0.194E-02 0.134E-02
   0.827E+02 -.759E+02 0.326E+02   -.836E+02 0.781E+02 -.291E+02   -.118E+01 0.209E+01 -.231E+01   0.305E-03 0.362E-02 -.348E-02
   -.248E+02 -.799E+02 0.446E+02   0.245E+02 0.825E+02 -.427E+02   -.197E+00 -.785E+00 -.164E+01   -.197E-02 -.952E-03 -.520E-02
   -.746E+01 0.653E+02 -.270E+02   0.856E+01 -.638E+02 0.288E+02   -.166E+01 -.852E+00 -.495E+00   -.298E-03 -.192E-02 -.231E-02
   0.435E+02 0.322E+02 0.512E+02   -.429E+02 -.342E+02 -.504E+02   -.881E+00 0.129E+01 -.399E+00   -.107E-02 0.300E-02 0.188E-02
   -.935E+02 0.264E+02 0.515E+02   0.912E+02 -.300E+02 -.526E+02   0.209E-01 0.111E+01 0.148E+01   0.232E-02 -.499E-02 0.142E-02
   0.251E+02 0.147E+03 0.962E+02   -.248E+02 -.148E+03 -.984E+02   0.540E+00 -.855E+00 0.749E-02   -.403E-02 0.461E-02 0.351E-02
   0.477E+02 -.510E+02 -.519E+02   -.446E+02 0.523E+02 0.516E+02   -.795E+00 -.385E+00 0.115E+01   0.148E-02 -.211E-02 -.528E-02
   -.240E+02 0.101E+03 -.102E+02   0.223E+02 -.103E+03 0.100E+02   0.111E+01 -.605E+00 0.493E+00   0.807E-03 -.383E-02 -.437E-02
   -.105E+03 0.999E+02 -.690E+02   0.105E+03 -.101E+03 0.696E+02   0.858E+00 -.131E+00 0.132E+00   0.528E-03 0.189E-02 -.656E-03
   0.281E+02 0.598E+02 -.183E+02   -.295E+02 -.606E+02 0.177E+02   0.656E+00 -.490E+00 0.452E+00   -.264E-03 0.146E-02 -.215E-02
   -.565E+02 0.213E+02 0.503E+02   0.559E+02 -.205E+02 -.488E+02   0.287E+01 -.143E+01 -.317E+01   0.855E-03 -.185E-02 0.125E-02
   -.632E+02 0.828E+02 0.419E+02   0.678E+02 -.821E+02 -.436E+02   -.323E+01 -.189E+01 0.183E+01   -.162E-02 -.921E-03 0.102E-02
   -.319E+02 0.188E+02 0.500E+02   0.360E+02 -.212E+02 -.522E+02   -.452E+01 0.148E+01 0.227E+01   0.153E-02 -.247E-02 -.267E-02
   0.389E+02 0.161E+02 0.498E+02   -.388E+02 -.186E+02 -.509E+02   -.378E+00 0.476E+01 0.961E+00   0.222E-02 -.126E-02 0.135E-02
   0.237E+02 -.230E+02 0.386E+02   -.253E+02 0.239E+02 -.397E+02   0.181E+01 -.161E+00 0.310E+00   0.300E-04 0.170E-02 0.937E-03
   0.418E+02 -.617E+02 0.880E+02   -.419E+02 0.607E+02 -.902E+02   -.126E+01 0.111E+01 -.319E+00   0.360E-03 0.274E-02 0.208E-02
   -.127E+02 0.359E+02 0.324E+02   0.147E+02 -.388E+02 -.322E+02   -.460E+00 0.195E+01 0.186E+00   -.156E-02 -.182E-02 -.812E-03
   -.224E+02 0.494E+02 -.290E+01   0.236E+02 -.481E+02 0.499E+01   -.250E+00 -.385E+01 -.219E+01   0.279E-03 -.118E-03 -.346E-03
   0.714E+02 -.123E+02 0.170E+02   -.729E+02 0.147E+02 -.137E+02   0.791E+00 -.256E+01 -.448E+01   -.206E-03 0.207E-02 -.464E-03
   -.177E+00 0.307E+02 -.288E+02   0.125E+01 -.293E+02 0.289E+02   -.121E+01 -.300E+01 0.182E+00   -.680E-03 -.934E-03 -.178E-02
   0.233E+02 0.277E+02 -.530E+02   -.239E+02 -.267E+02 0.549E+02   0.708E+00 -.105E+01 -.153E+01   0.109E-03 0.292E-03 -.146E-02
   -.563E+01 -.485E+02 -.687E+02   0.503E+01 0.511E+02 0.700E+02   -.573E+00 -.211E+01 -.540E+00   -.134E-02 -.565E-02 -.473E-02
   0.211E+02 0.504E+02 0.217E+02   -.233E+02 -.509E+02 -.215E+02   0.117E+01 0.127E+01 0.700E+00   0.241E-04 0.442E-02 0.509E-03
   -.187E+03 0.264E+02 -.171E+02   0.220E+03 -.517E+02 0.289E+02   -.181E+02 0.147E+02 -.590E+01   -.143E-02 0.152E-02 0.106E-02
   0.172E+02 0.550E+02 0.422E+02   -.189E+02 -.545E+02 -.449E+02   0.166E+01 0.373E-01 0.258E+01   -.338E-03 -.166E-02 0.151E-02
   -.824E+02 0.436E+02 0.272E+02   0.854E+02 -.462E+02 -.281E+02   -.180E+01 0.154E+01 0.367E+00   0.200E-03 0.185E-02 -.151E-03
   -.206E+01 0.314E+02 -.275E+02   0.377E+01 -.344E+02 0.302E+02   -.122E+01 0.146E+01 -.133E+01   0.826E-03 0.142E-03 -.808E-03
   0.255E+02 -.149E+02 0.127E+02   -.262E+02 0.141E+02 -.111E+02   -.167E+00 0.825E+00 -.372E+01   0.406E-03 -.114E-02 -.235E-02
   -.172E+02 -.695E+00 -.706E+02   0.150E+02 -.164E+01 0.727E+02   0.226E+01 0.386E+01 -.113E+01   0.459E-04 -.352E-03 -.107E-02
   0.426E+02 -.219E+02 -.158E+02   -.439E+02 0.241E+02 0.170E+02   -.368E+00 -.223E+00 -.113E+01   -.117E-03 0.979E-03 -.888E-03
   0.808E+02 -.851E+02 -.371E+01   -.805E+02 0.872E+02 0.946E+00   -.278E+01 -.457E+00 0.388E+01   0.372E-03 -.180E-03 -.263E-02
   0.465E+02 0.404E+02 -.657E+02   -.517E+02 -.450E+02 0.726E+02   0.623E+01 0.311E+01 -.780E+01   0.954E-04 -.200E-02 0.649E-03
   0.202E+02 0.906E+01 0.174E+02   -.235E+02 -.101E+02 -.171E+02   0.391E+01 0.169E+01 -.159E+01   -.572E-03 0.638E-03 0.282E-03
   0.692E+02 0.135E+02 -.584E+01   -.725E+02 -.115E+02 0.266E+01   0.237E+01 -.183E+01 0.311E+01   -.219E-03 0.151E-02 0.260E-03
   -.263E+02 -.827E+02 0.398E+02   0.275E+02 0.820E+02 -.399E+02   -.252E+00 0.160E+01 -.209E+01   -.600E-03 0.229E-02 -.220E-02
   -.523E+02 0.454E+02 -.862E+02   0.541E+02 -.450E+02 0.910E+02   0.164E+00 -.219E+01 -.229E+01   0.106E-03 0.141E-02 -.104E-02
   -.410E+02 -.261E+02 -.166E+02   0.416E+02 0.257E+02 0.164E+02   -.581E+00 -.146E+00 0.573E+00   -.407E-03 0.580E-04 -.115E-02
   0.503E+02 0.115E+03 -.555E+01   -.531E+02 -.121E+03 -.210E+00   0.452E-01 0.394E+01 0.402E+01   -.358E-02 -.231E-03 -.631E-02
   0.808E+01 0.709E+02 -.115E+02   -.126E+02 -.765E+02 0.131E+02   0.421E+01 0.553E+01 -.176E+01   0.242E-03 0.161E-02 0.163E-03
   -.455E+01 -.442E+02 0.230E+02   0.727E+01 0.450E+02 -.251E+02   -.299E+01 -.360E+00 0.985E+00   -.667E-03 -.685E-03 0.970E-03
   -.476E+02 -.130E+03 -.472E+02   0.508E+02 0.137E+03 0.443E+02   -.148E+01 -.631E+01 0.398E+01   0.898E-03 0.360E-03 0.141E-02
   -.514E+01 -.117E+03 -.281E+02   0.415E+01 0.125E+03 0.302E+02   0.209E+01 -.642E+01 -.109E+01   -.407E-03 0.677E-04 0.118E-02
   -.594E+00 -.311E+01 0.139E+02   0.130E+00 0.319E+01 -.135E+02   0.688E+00 -.881E+00 -.158E+01   -.210E-02 -.142E-02 0.139E-02
   -.531E-01 0.170E+02 0.231E+01   -.268E+00 -.190E+02 -.565E-01   0.241E+00 0.732E+00 -.231E+01   0.489E-03 0.182E-03 0.146E-02
   0.336E+02 -.142E+02 -.759E+02   -.331E+02 0.120E+02 0.785E+02   -.146E+01 0.132E+01 -.708E-01   0.300E-03 -.151E-02 0.999E-03
   -.255E+02 0.142E+02 -.181E+03   0.278E+02 -.199E+02 0.185E+03   -.292E+01 0.522E+01 -.551E+00   -.859E-04 -.172E-02 0.259E-02
   -.586E+02 0.211E+02 0.129E+02   0.605E+02 -.213E+02 -.131E+02   -.161E+00 0.152E+00 -.841E+00   0.106E-02 0.408E-03 -.474E-03
   -.385E+01 0.580E+02 -.510E+02   0.483E+01 -.622E+02 0.518E+02   -.113E+01 0.266E+01 0.462E+00   -.255E-03 0.117E-02 0.302E-03
   0.979E+02 -.677E+02 0.289E+02   -.112E+03 0.607E+02 -.263E+02   0.907E+01 0.547E+01 -.180E+01   0.818E-03 0.113E-02 0.181E-02
   0.179E+03 0.713E+02 -.785E+00   -.187E+03 -.740E+02 0.658E+01   0.309E+01 -.250E+01 -.273E+01   -.124E-02 -.237E-02 0.149E-02
   -.274E+02 0.227E+01 0.567E+02   0.278E+02 -.476E+01 -.597E+02   0.895E+00 0.308E+01 0.253E+01   0.618E-04 -.188E-03 0.140E-02
   -.465E+02 -.651E+02 -.911E+01   0.447E+02 0.672E+02 0.113E+02   0.278E+01 -.142E+01 -.181E+01   -.108E-02 0.899E-03 -.892E-03
   -.198E+02 0.430E+01 -.192E+02   0.200E+02 -.301E+01 0.129E+02   0.657E+00 -.200E+01 0.856E+01   0.569E-03 -.131E-02 -.543E-03
   -.134E+01 -.671E+02 -.131E+02   0.181E+01 0.709E+02 0.127E+02   -.160E+00 -.260E+01 0.106E+01   -.139E-03 -.609E-04 -.145E-02
   -.146E+02 0.399E+02 -.550E+02   0.173E+02 -.398E+02 0.555E+02   -.287E+01 0.184E+00 0.309E+00   0.274E-02 0.136E-02 0.740E-04
   -.593E+02 0.398E+02 -.172E+02   0.638E+02 -.406E+02 0.177E+02   -.351E+01 0.226E+00 -.438E-01   0.203E-03 0.216E-02 -.502E-04
   -.697E+02 -.494E+02 0.204E+02   0.686E+02 0.489E+02 -.160E+02   0.208E+01 0.117E+01 -.490E+01   0.857E-02 -.101E-02 0.347E-02
   0.500E+02 0.126E+03 0.478E+02   -.512E+02 -.126E+03 -.480E+02   -.150E+00 -.138E+01 -.195E+00   0.321E-02 0.414E-02 0.903E-02
   -.686E+02 0.429E+02 0.392E+02   0.705E+02 -.428E+02 -.430E+02   -.148E+01 -.429E+00 0.411E+01   0.518E-03 0.272E-02 0.742E-03
   0.609E+02 -.249E+02 -.229E+02   -.630E+02 0.199E+02 0.310E+02   0.248E+00 0.374E+01 -.719E+01   0.104E-02 0.142E-02 -.199E-02
   0.304E+02 -.167E+02 0.789E+02   -.334E+02 0.165E+02 -.772E+02   0.264E+01 -.896E-01 -.151E+01   -.907E-03 -.316E-02 -.368E-02
   -.495E+02 -.320E+02 -.109E+02   0.560E+02 0.391E+02 0.151E+02   -.434E+01 -.465E+01 -.241E+01   0.589E-03 -.890E-03 0.585E-03
   0.150E+02 -.622E+02 0.194E+02   -.156E+02 0.605E+02 -.192E+02   0.443E+00 0.514E+01 -.506E+00   0.161E-03 0.118E-02 -.436E-03
   -.265E+02 -.686E+02 -.412E+02   0.242E+02 0.700E+02 0.407E+02   0.409E+01 -.870E+00 0.164E+01   0.411E-03 0.183E-03 -.193E-02
   -.606E+02 -.293E+02 -.242E+02   0.625E+02 0.330E+02 0.234E+02   -.209E+00 -.330E+01 0.154E+01   -.429E-03 -.120E-02 -.158E-02
   -.853E+01 0.435E+02 -.425E+02   0.103E+02 -.461E+02 0.421E+02   -.100E+01 0.296E+01 0.104E+01   -.275E-03 0.212E-03 -.127E-02
   0.375E+02 0.242E+02 0.502E+02   -.367E+02 -.244E+02 -.530E+02   -.111E+01 -.770E-01 0.269E+01   -.565E-03 0.277E-02 0.109E-02
   0.165E+02 0.589E+02 0.624E+02   -.166E+02 -.617E+02 -.645E+02   0.146E-01 0.320E+01 -.123E+00   -.470E-03 -.922E-03 -.471E-03
   -.227E+02 0.539E+02 0.494E+02   0.251E+02 -.548E+02 -.497E+02   -.132E+01 -.182E+01 -.228E+01   -.109E-03 0.279E-02 0.135E-03
   0.199E+02 0.111E+02 -.140E+02   -.196E+02 -.127E+02 0.128E+02   -.273E+00 0.134E+01 0.159E+01   0.598E-03 -.768E-03 -.358E-02
   -.114E+02 0.329E+02 -.260E+02   0.133E+02 -.344E+02 0.246E+02   -.276E+01 0.243E+01 0.624E+00   0.125E-04 -.394E-03 -.133E-02
   -.351E+02 0.513E+02 -.555E+02   0.320E+02 -.524E+02 0.583E+02   0.359E+01 -.830E+00 -.203E+01   0.463E-06 0.114E-02 -.769E-03
   0.708E+02 0.602E+02 -.759E+02   -.733E+02 -.637E+02 0.804E+02   -.171E+00 0.787E+00 -.190E+01   0.286E-04 0.114E-02 -.116E-02
 -----------------------------------------------------------------------------------------------
   0.173E+02 -.596E+02 0.372E+02   -.995E-13 -.618E-12 0.102E-11   -.129E+02 0.480E+02 -.300E+02   0.667E-03 -.130E-01 -.709E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37123      0.21531      0.03239        -0.625922     -0.962781     -1.213335
      8.04175      2.78180     -0.01308        -1.508963      2.191386     -0.634779
      8.12048      0.11959      2.39151        -0.275974     -3.129585      0.479999
     -0.01620      0.10961     10.47390         2.323462     -0.051992     -0.374691
      2.54520      2.66846     -0.04468         2.344820      1.600660     -2.547281
      5.38362      5.27637      0.02635         0.845236      0.040314      0.351614
      8.10019      8.13879     10.54829        -1.251093     -2.119353      2.466970
      2.77430     -0.02374      2.53344        -2.381653     -1.592737      0.413252
      5.31246      2.06532      3.37400        -8.235552     18.128483    -12.741649
      8.10420      5.33879      2.67212        -0.731626      1.878003     -0.107370
      5.31703     10.53377      5.36495         2.106248     -3.706129      3.658535
      8.02715      2.57858      5.30673         0.464372      5.263603     -0.553079
      7.95816      0.02367      7.96821         0.206377      0.204746     -1.057023
      0.06247      5.39152      0.08589         0.032298      0.472064     -0.507659
      2.88685      8.11970      0.09055        -1.773772     -1.185496     -0.806756
      0.06747      2.53188      2.65801         0.703662      3.021454      0.381359
      2.82440      5.18907      2.82720        -0.640488      1.097314     -2.034591
      5.24744      7.95678      2.75992         4.050437     -0.018329      0.442675
      0.07206      0.00551      5.36963        -0.431838      0.003520     -0.514460
      2.81008      2.44105      5.40491        -2.609845      3.266889      2.669953
      5.35655      5.55137      5.69884        -0.506679     -1.110153     -3.442282
      8.09108      8.05905      5.22913        -0.764101     -0.456274      0.088455
      2.82856     -0.09991      8.11024        -2.431751      5.116164      0.525653
      5.30240      2.66136      8.08840        -0.583852      1.578122     -0.252814
      8.10472      5.40414      7.87570        -1.048067      0.398155      1.201234
      0.06785      8.12782      2.58814        -0.519326     -0.323483      0.346270
      0.11669      5.59044      5.28487        -2.377365     -2.319796      0.790381
      2.59804      8.28356      5.55091         1.039176     -2.467581     -2.298523
     -0.05036      2.84315      7.78847         2.026278      0.820737      1.197303
      2.67723      5.52991      8.16864        -0.181440     -2.253941      0.501863
      5.32920      8.16124      8.10865         1.061168     -1.548439      0.754806
      0.08400      8.12828      8.10118        -0.549758     -1.534130     -0.018335
      9.22406      4.27410      4.36277         2.699543     -0.913176     -2.114100
      1.22311      7.04558      4.08113         0.911389     -1.465446      0.451869
      1.40574      4.36388      6.66676        -1.151239     -0.760901      0.326300
      6.65021      6.42645      4.04738        -0.328703      2.982572      0.056487
      9.46309      9.42848      4.03145         0.399645      0.804418     -0.727824
      1.58137      1.15573      4.22522        -1.598243      0.240605     -2.653141
      6.51631      3.99644      6.59075         1.472453     -0.711062      0.429572
      9.29284      7.01039      6.73158         0.870156     -3.212028     -0.452136
      1.31542      9.56733      6.82443        -0.594249     -0.554879     -1.851357
      9.35749      4.21682      9.38856        -0.322809     -2.114754      0.279217
      1.36059      6.86550      9.53704         0.171253     -0.223843      0.100000
      1.51439      3.93407      1.37997        -1.302531      0.154595      0.739299
      4.02129      9.29651      3.90913        -0.917411      0.979073      1.102171
      6.53165      1.14493      3.84894        12.904510     -8.416984      5.027255
      3.94700      6.86536      6.94592         0.207843      0.509060      0.273544
      6.56886      9.45501      6.77681         0.923860     -0.850612     -0.492529
      9.43047      1.51029      6.42601         0.302663     -1.381050      1.176230
      4.01050      4.05405      9.40708        -0.937807      0.160785     -2.752383
      6.63303      6.52883      9.07061         0.449220      2.155458      0.895084
      9.67556      9.14903      9.46324        -1.791630      2.067782     -0.073352
      1.48370      1.35434      9.03164        -2.977763      1.594746      1.727287
      6.70413      4.13445      1.35178         1.960898     -1.160397     -2.094184
      9.34484      6.85324      1.43842         1.280474      0.920176     -1.561547
      1.47582      9.36400      1.30076        -0.566993     -0.071190      0.383338
      4.03594      1.25864      6.95410         0.976861      1.163500     -2.646252
      4.06237      9.49088      9.31164         2.058654     -2.077720      2.172955
      6.82344      1.51639      9.30478        -0.135764     -0.581447      0.492292
      4.18032      6.71869      1.64382        -2.873144     -1.360104     -1.171467
      6.83583      9.49040      1.25473         0.315639      0.773885     -0.444233
      9.41638      1.46771      1.24644        -0.724880      0.332328     -0.920400
      3.75602      1.30621      1.30059         1.579553     -0.101158      1.762118
      6.54298      1.40785      1.29476         1.432768      0.414190      0.911515
      9.58536      4.09874      1.56030         0.335250     -0.972428     -1.408487
      9.35753      1.48611      3.88070        -0.039408     -1.209494     -0.414631
      1.28005      1.32576      0.97117        -1.203867     -0.768123      2.607623
      4.12641      3.87471      0.94312        -1.039737      0.334900      3.490199
      6.54588      6.88589      1.29615         1.860524     -0.015582     -1.220833
      9.46729      9.69476      1.08425        -0.326277     -1.132929      1.376984
      4.03647      0.95334      4.25708        -3.388793     -0.728947      0.436212
      7.08629      4.17065      3.82015        -4.636611     -5.642310      2.719887
      9.29424      6.75702      4.03748         1.509878      1.070971     -0.091179
      6.55277      1.25902      6.47793         1.425631      0.473956      0.152950
      9.25540      4.18588      6.48575         0.986288     -1.036199      3.533179
      9.39870      1.22910      9.05178         0.291828      0.760850      0.828156
      1.49523      6.60316      1.34753        -0.590238      0.319266      0.854423
      4.10011      9.51173      1.24526         0.511741     -0.552968      0.453256
      1.12264      3.75618      4.17504         1.386835      0.833668     -1.244540
      4.07225      6.87193      4.40080        -1.432277     -1.108606     -0.439823
      6.71411      9.48177      3.90326         0.213516     -0.467466      0.942416
      1.46367      1.59708      6.64505        -1.762496     -0.731735     -0.181641
      3.95431      4.05086      6.53878        -0.008323     -0.255798      0.006472
      6.60585      6.77284      6.57223         1.576048      1.813401      1.465058
      9.31835      9.19609      6.79377        -0.040773      4.268476     -0.419615
      3.91188      1.33621      9.41291         2.472105      0.481599      1.379761
      6.55876      3.98916      9.23414         1.703896     -0.124926      0.995080
      9.26875      6.67215      9.35080         0.636772      0.777622      0.795548
      1.42320      9.50257      4.03054        -0.552502     -0.335058      0.313777
      1.38257      6.84271      6.99300        -0.148930      0.905230     -2.311058
      4.01015      9.54513      6.82995         0.869755     -3.110419     -2.922779
      1.21679      4.12543      9.28681        -0.053370     -0.016637      0.690947
      4.14459      6.73774      9.63877        -1.273439      1.262658     -0.686002
      6.65751      9.74723      9.31522         1.012639     -2.023923      0.461009
      1.61882      9.61343      9.35526        -2.764348     -2.666882      2.320330
 -----------------------------------------------------------------------------------
    total drift:                                0.049635     -0.108117      0.003979


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -991.45648378 eV

  energy  without entropy=     -991.45648378  energy(sigma->0) =     -991.45648378

 d Force = 0.1077098E+02[ 0.545E+01, 0.161E+02]  d Energy = 0.5048103E+01 0.572E+01
 d Force = 0.4853831E+03[ 0.374E+03, 0.597E+03]  d Ewald  = 0.4890831E+03-0.370E+01


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


    POTLOK:  cpu time      3.9810: real time      3.9834


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




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


    WAVPRE:  cpu time      0.0328: real time      0.0967
    FEWALD:  cpu time      0.0061: real time      0.0061

 real space projection operators:
  total allocation   :      64562.38 KBytes
  max/ min on nodes  :       4851.75       3632.25

    ORTHCH:  cpu time      0.2135: real time      0.2142
     LOOP+:  cpu time   1331.1056: real time   1332.5109


--------------------------------------- Ionic step        8  -------------------------------------------




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


    POTLOK:  cpu time      0.2696: real time      0.2699
    SETDIJ:  cpu time      3.6966: real time      3.6984
     EDDAV:  cpu time     26.2690: real time     26.2860
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.3159: real time     30.3351

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.3546844E+01  (-0.2234675E+02)
 number of electron     761.9999973 magnetization       0.0000001
 augmentation part      -15.7688038 magnetization       0.3742174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11364.56557075
  -exchange      EXHF   =      2071.68235912
  -V(xc)+E(xc)   XCENC  =      1532.92850915
  PAW double counting   =     63290.95648209   -62685.41745849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.68828771
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -987.90927847 eV

  energy without entropy =     -987.90927847  energy(sigma->0) =     -987.90927847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2828: real time      0.2969
    SETDIJ:  cpu time      3.7278: real time      3.7296
     EDDAV:  cpu time     27.4737: real time     27.4914
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0787
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5644: real time     31.5986

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.4238714E+01  (-0.2295473E+01)
 number of electron     761.9999973 magnetization       0.0000001
 augmentation part      -15.8514852 magnetization       0.3722350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11362.08849648
  -exchange      EXHF   =      2070.93250227
  -V(xc)+E(xc)   XCENC  =      1532.64075791
  PAW double counting   =     63199.73943592   -62594.12195525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.44492510
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.14799259 eV

  energy without entropy =     -992.14799259  energy(sigma->0) =     -992.14799259
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2815: real time      0.2943
    SETDIJ:  cpu time      3.7233: real time      3.7252
     EDDAV:  cpu time     27.5944: real time     27.6135
       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     31.6796: real time     31.7135

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.3950069E+00  (-0.2219819E+00)
 number of electron     761.9999973 magnetization       0.0000001
 augmentation part      -15.8259427 magnetization       0.3636024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11360.55530509
  -exchange      EXHF   =      2071.83491224
  -V(xc)+E(xc)   XCENC  =      1532.70053149
  PAW double counting   =     63109.93202279   -62504.18680495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.46304409
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54299947 eV

  energy without entropy =     -992.54299947  energy(sigma->0) =     -992.54299947
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2954
    SETDIJ:  cpu time      3.7260: real time      3.7274
     EDDAV:  cpu time     27.8419: real time     27.8610
       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     31.9280: real time     31.9633

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.1794599E-01  (-0.6922514E-01)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8251044 magnetization       0.3623254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.71808489
  -exchange      EXHF   =      2071.54492854
  -V(xc)+E(xc)   XCENC  =      1532.66783967
  PAW double counting   =     63053.88108828   -62448.18718355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.90832968
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.52505349 eV

  energy without entropy =     -992.52505349  energy(sigma->0) =     -992.52505349
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2843: real time      0.2958
    SETDIJ:  cpu time      3.7082: real time      3.7104
     EDDAV:  cpu time     27.7405: real time     27.7600
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0831: real time      0.0831
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.8182: real time     31.8513

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.8618957E-02  (-0.2317628E-01)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8384845 magnetization       0.3602701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11357.89346554
  -exchange      EXHF   =      2071.53529744
  -V(xc)+E(xc)   XCENC  =      1532.64082373
  PAW double counting   =     63023.17834360   -62417.52882256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.66053725
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.53367244 eV

  energy without entropy =     -992.53367244  energy(sigma->0) =     -992.53367244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2941: real time      0.2942
    SETDIJ:  cpu time      3.7248: real time      3.7266
     EDDAV:  cpu time     28.2570: real time     28.2791
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.3563: real time     32.3803

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.3112678E-02  (-0.9722147E-02)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8448130 magnetization       0.3577558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.27042648
  -exchange      EXHF   =      2071.75668513
  -V(xc)+E(xc)   XCENC  =      1532.67298187
  PAW double counting   =     63004.55492791   -62398.88768421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.55795747
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.53678512 eV

  energy without entropy =     -992.53678512  energy(sigma->0) =     -992.53678512
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2963
    SETDIJ:  cpu time      3.7762: real time      3.7777
     EDDAV:  cpu time     27.8312: real time     27.8535
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9656: real time     32.0081

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.3153142E-02  (-0.3904526E-02)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8484436 magnetization       0.3553269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.39395573
  -exchange      EXHF   =      2071.71287814
  -V(xc)+E(xc)   XCENC  =      1532.67584693
  PAW double counting   =     62994.60093603   -62388.91355882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.41677294
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.53993826 eV

  energy without entropy =     -992.53993826  energy(sigma->0) =     -992.53993826
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2797: real time      0.2964
    SETDIJ:  cpu time      3.7216: real time      3.7231
     EDDAV:  cpu time     28.2144: real time     28.2364
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0936: real time      0.0937
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.3115: real time     32.3516

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) :-0.1288432E-02  (-0.1549137E-02)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8546718 magnetization       0.3546831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.45613267
  -exchange      EXHF   =      2071.70781123
  -V(xc)+E(xc)   XCENC  =      1532.67271433
  PAW double counting   =     62989.26837956   -62383.56283501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.36585228
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54122669 eV

  energy without entropy =     -992.54122669  energy(sigma->0) =     -992.54122669
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2928: real time      0.2959
    SETDIJ:  cpu time      3.7255: real time      3.7275
     EDDAV:  cpu time     28.0599: real time     28.0786
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1586: real time     32.1824

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.8118438E-03  (-0.7819210E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8584871 magnetization       0.3542627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.56569607
  -exchange      EXHF   =      2071.72252136
  -V(xc)+E(xc)   XCENC  =      1532.67238597
  PAW double counting   =     62986.44418571   -62380.71147445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.29864918
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54203854 eV

  energy without entropy =     -992.54203854  energy(sigma->0) =     -992.54203854
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2819: real time      0.2951
    SETDIJ:  cpu time      3.7348: real time      3.7367
     EDDAV:  cpu time     28.2116: real time     28.2287
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.3097: real time     32.3419

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.5165711E-03  (-0.3967714E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8604176 magnetization       0.3538173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.62216097
  -exchange      EXHF   =      2071.73010353
  -V(xc)+E(xc)   XCENC  =      1532.67192528
  PAW double counting   =     62984.96154957   -62379.20468170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.27397896
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54255511 eV

  energy without entropy =     -992.54255511  energy(sigma->0) =     -992.54255511
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2957
    SETDIJ:  cpu time      3.7155: real time      3.7167
     EDDAV:  cpu time     28.0523: real time     28.0725
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0787: real time      0.0788
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1437: real time     32.1658

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.4162029E-03  (-0.2681472E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8614959 magnetization       0.3535851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63137128
  -exchange      EXHF   =      2071.72318207
  -V(xc)+E(xc)   XCENC  =      1532.66954083
  PAW double counting   =     62984.09545707   -62378.32098521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.27348293
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54297131 eV

  energy without entropy =     -992.54297131  energy(sigma->0) =     -992.54297131
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2834: real time      0.2947
    SETDIJ:  cpu time      3.7291: real time      3.7304
     EDDAV:  cpu time     27.7545: real time     27.7721
       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     31.8470: real time     31.8772

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.3600270E-03  (-0.2076954E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8621590 magnetization       0.3533887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63978679
  -exchange      EXHF   =      2071.72686806
  -V(xc)+E(xc)   XCENC  =      1532.66848921
  PAW double counting   =     62983.58696190   -62377.79981854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.28073331
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54333134 eV

  energy without entropy =     -992.54333134  energy(sigma->0) =     -992.54333134
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2946: real time      0.2952
    SETDIJ:  cpu time      3.7424: real time      3.7438
     EDDAV:  cpu time     27.6845: real time     27.7042
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0799: real time      0.0799
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.8034: real time     31.8251

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.3369022E-03  (-0.1820240E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8626521 magnetization       0.3531842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.64204279
  -exchange      EXHF   =      2071.72596132
  -V(xc)+E(xc)   XCENC  =      1532.66758118
  PAW double counting   =     62983.18533255   -62377.38925781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.28593082
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54366824 eV

  energy without entropy =     -992.54366824  energy(sigma->0) =     -992.54366824
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2951
    SETDIJ:  cpu time      3.7204: real time      3.7223
     EDDAV:  cpu time     27.6952: real time     27.7154
       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     31.7760: real time     31.8141

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.3228769E-03  (-0.1689545E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8629677 magnetization       0.3529967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63958570
  -exchange      EXHF   =      2071.72633671
  -V(xc)+E(xc)   XCENC  =      1532.66686667
  PAW double counting   =     62982.95199499   -62377.14975651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.29453541
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54399112 eV

  energy without entropy =     -992.54399112  energy(sigma->0) =     -992.54399112
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2946
    SETDIJ:  cpu time      3.7243: real time      3.7264
     EDDAV:  cpu time     27.6218: real time     27.6404
       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      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7039: real time     31.7413

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.3150014E-03  (-0.1623110E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8631497 magnetization       0.3528374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63866354
  -exchange      EXHF   =      2071.72658395
  -V(xc)+E(xc)   XCENC  =      1532.66648177
  PAW double counting   =     62982.77306437   -62376.96651498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.29994583
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54430612 eV

  energy without entropy =     -992.54430612  energy(sigma->0) =     -992.54430612
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2955
    SETDIJ:  cpu time      3.7254: real time      3.7274
     EDDAV:  cpu time     27.4260: real time     27.4459
       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     31.5077: real time     31.5472

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.3095430E-03  (-0.1584629E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8632321 magnetization       0.3526910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63551456
  -exchange      EXHF   =      2071.72657618
  -V(xc)+E(xc)   XCENC  =      1532.66616382
  PAW double counting   =     62982.66091954   -62376.85147539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.30597339
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54461566 eV

  energy without entropy =     -992.54461566  energy(sigma->0) =     -992.54461566
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2957
    SETDIJ:  cpu time      3.7428: real time      3.7441
     EDDAV:  cpu time     26.9367: real time     26.9547
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0403: real time     31.0749

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.3056344E-03  (-0.1559540E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8632977 magnetization       0.3525565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63342592
  -exchange      EXHF   =      2071.72662979
  -V(xc)+E(xc)   XCENC  =      1532.66599504
  PAW double counting   =     62982.57562672   -62376.76426307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.31017198
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54492130 eV

  energy without entropy =     -992.54492130  energy(sigma->0) =     -992.54492130
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2938: real time      0.2944
    SETDIJ:  cpu time      3.7802: real time      3.7816
     EDDAV:  cpu time     26.8498: real time     26.8693
       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     31.0039: real time     31.0254

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.3027005E-03  (-0.1543985E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8633201 magnetization       0.3524183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63139485
  -exchange      EXHF   =      2071.72667303
  -V(xc)+E(xc)   XCENC  =      1532.66588511
  PAW double counting   =     62982.52127649   -62376.70861693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.31373498
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54522400 eV

  energy without entropy =     -992.54522400  energy(sigma->0) =     -992.54522400
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2961
    SETDIJ:  cpu time      3.7164: real time      3.7178
     EDDAV:  cpu time     26.7036: real time     26.7228
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0791: real time      0.0792
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7814: real time     30.8179

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.3004001E-03  (-0.1531346E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8633398 magnetization       0.3522910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.62997610
  -exchange      EXHF   =      2071.72668800
  -V(xc)+E(xc)   XCENC  =      1532.66582942
  PAW double counting   =     62982.48300660   -62376.66950361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.31625685
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54552440 eV

  energy without entropy =     -992.54552440  energy(sigma->0) =     -992.54552440
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2774: real time      0.2955
    SETDIJ:  cpu time      3.7224: real time      3.7245
     EDDAV:  cpu time     26.6418: real time     26.6620
       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     30.7219: real time     30.7621

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.2984550E-03  (-0.1521421E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8633427 magnetization       0.3521565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.62883607
  -exchange      EXHF   =      2071.72671947
  -V(xc)+E(xc)   XCENC  =      1532.66580659
  PAW double counting   =     62982.45851704   -62376.64443961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.31827840
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54582285 eV

  energy without entropy =     -992.54582285  energy(sigma->0) =     -992.54582285
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2953
    SETDIJ:  cpu time      3.7178: real time      3.7196
     EDDAV:  cpu time     26.5499: real time     26.5695
       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     30.6286: real time     30.6645

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.2966865E-03  (-0.1511740E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8633512 magnetization       0.3520262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.62809452
  -exchange      EXHF   =      2071.72676706
  -V(xc)+E(xc)   XCENC  =      1532.66581394
  PAW double counting   =     62982.44303057   -62376.62856956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.31975516
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54611954 eV

  energy without entropy =     -992.54611954  energy(sigma->0) =     -992.54611954
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2840: real time      0.2963
    SETDIJ:  cpu time      3.7208: real time      3.7227
     EDDAV:  cpu time     26.5386: real time     26.5573
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.6247: real time     30.6576

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.2950048E-03  (-0.1503179E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8633404 magnetization       0.3519118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.62762704
  -exchange      EXHF   =      2071.72679668
  -V(xc)+E(xc)   XCENC  =      1532.66583049
  PAW double counting   =     62982.43525975   -62376.62051654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.32084600
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54641454 eV

  energy without entropy =     -992.54641454  energy(sigma->0) =     -992.54641454
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2959
    SETDIJ:  cpu time      3.7282: real time      3.7296
     EDDAV:  cpu time     26.4837: real time     26.5022
       DOS:  cpu time      0.0013: 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     30.5871: real time     30.6076

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.2934580E-03  (-0.1495280E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8633290 magnetization       0.3517869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.62733416
  -exchange      EXHF   =      2071.72681446
  -V(xc)+E(xc)   XCENC  =      1532.66586131
  PAW double counting   =     62982.43192708   -62376.61700117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.32166365
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54670800 eV

  energy without entropy =     -992.54670800  energy(sigma->0) =     -992.54670800
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2958
    SETDIJ:  cpu time      3.7170: real time      3.7191
     EDDAV:  cpu time     26.4664: real time     26.4848
       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     30.5411: real time     30.5794

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.2919023E-03  (-0.1486791E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8633217 magnetization       0.3516702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.62729428
  -exchange      EXHF   =      2071.72685751
  -V(xc)+E(xc)   XCENC  =      1532.66590097
  PAW double counting   =     62982.43238327   -62376.61732666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.32220885
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54699990 eV

  energy without entropy =     -992.54699990  energy(sigma->0) =     -992.54699990
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2961
    SETDIJ:  cpu time      3.7224: real time      3.7239
     EDDAV:  cpu time     26.4450: real time     26.4620
       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     30.5420: real time     30.5614

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.2903899E-03  (-0.1479149E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8633146 magnetization       0.3515486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.62745865
  -exchange      EXHF   =      2071.72690586
  -V(xc)+E(xc)   XCENC  =      1532.66594871
  PAW double counting   =     62982.43492143   -62376.61976904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.32252675
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54729029 eV

  energy without entropy =     -992.54729029  energy(sigma->0) =     -992.54729029
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2959
    SETDIJ:  cpu time      3.7182: real time      3.7203
     EDDAV:  cpu time     26.4567: real time     26.4755
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0805: real time      0.0805
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.5369: real time     30.5743

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.2888752E-03  (-0.1470976E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8633151 magnetization       0.3514260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.62775473
  -exchange      EXHF   =      2071.72694291
  -V(xc)+E(xc)   XCENC  =      1532.66599590
  PAW double counting   =     62982.43937751   -62376.62414259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.32268630
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54757917 eV

  energy without entropy =     -992.54757917  energy(sigma->0) =     -992.54757917
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2938
    SETDIJ:  cpu time      3.7244: real time      3.7263
     EDDAV:  cpu time     26.4628: real time     26.4799
       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     30.5457: real time     30.5806

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.2873503E-03  (-0.1463296E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8633113 magnetization       0.3513063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.62824159
  -exchange      EXHF   =      2071.72701124
  -V(xc)+E(xc)   XCENC  =      1532.66604921
  PAW double counting   =     62982.44428048   -62376.62896456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.32268944
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54786652 eV

  energy without entropy =     -992.54786652  energy(sigma->0) =     -992.54786652
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2965
    SETDIJ:  cpu time      3.7202: real time      3.7222
     EDDAV:  cpu time     26.5452: real time     26.5644
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6249: real time     30.6646

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.2858551E-03  (-0.1455346E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8633034 magnetization       0.3511884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.62880190
  -exchange      EXHF   =      2071.72705791
  -V(xc)+E(xc)   XCENC  =      1532.66609814
  PAW double counting   =     62982.44997916   -62376.63458045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.32259336
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54815238 eV

  energy without entropy =     -992.54815238  energy(sigma->0) =     -992.54815238
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2949: real time      0.2950
    SETDIJ:  cpu time      3.7219: real time      3.7236
     EDDAV:  cpu time     26.4837: real time     26.5002
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.5820: real time     30.6003

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.2842779E-03  (-0.1447172E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8632996 magnetization       0.3510670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.62945362
  -exchange      EXHF   =      2071.72711022
  -V(xc)+E(xc)   XCENC  =      1532.66615330
  PAW double counting   =     62982.45563391   -62376.64016729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.32240131
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54843665 eV

  energy without entropy =     -992.54843665  energy(sigma->0) =     -992.54843665
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2926: real time      0.2931
    SETDIJ:  cpu time      3.7183: real time      3.7197
     EDDAV:  cpu time     26.4627: real time     26.4813
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5549: real time     30.5754

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) :-0.2826774E-03  (-0.1438762E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8632949 magnetization       0.3509505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63017845
  -exchange      EXHF   =      2071.72716633
  -V(xc)+E(xc)   XCENC  =      1532.66620563
  PAW double counting   =     62982.46211686   -62376.64658055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.32213728
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54871933 eV

  energy without entropy =     -992.54871933  energy(sigma->0) =     -992.54871933
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2953
    SETDIJ:  cpu time      3.7333: real time      3.7351
     EDDAV:  cpu time     26.5041: real time     26.5205
       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      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.5969: real time     30.6309

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.2810728E-03  (-0.1430519E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8632911 magnetization       0.3508302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63098455
  -exchange      EXHF   =      2071.72722547
  -V(xc)+E(xc)   XCENC  =      1532.66626170
  PAW double counting   =     62982.46860592   -62376.65300658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.32179049
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54900040 eV

  energy without entropy =     -992.54900040  energy(sigma->0) =     -992.54900040
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2959
    SETDIJ:  cpu time      3.7162: real time      3.7181
     EDDAV:  cpu time     26.4324: real time     26.4510
       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     30.5236: real time     30.5443

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) :-0.2794525E-03  (-0.1422139E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8632857 magnetization       0.3507151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63184073
  -exchange      EXHF   =      2071.72728159
  -V(xc)+E(xc)   XCENC  =      1532.66631415
  PAW double counting   =     62982.47533683   -62376.65966431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.32139551
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54927986 eV

  energy without entropy =     -992.54927986  energy(sigma->0) =     -992.54927986
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2942
    SETDIJ:  cpu time      3.7277: real time      3.7296
     EDDAV:  cpu time     26.4707: real time     26.4900
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5590: real time     30.5946

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.2777737E-03  (-0.1413341E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8632826 magnetization       0.3505945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63277457
  -exchange      EXHF   =      2071.72735104
  -V(xc)+E(xc)   XCENC  =      1532.66637429
  PAW double counting   =     62982.48248122   -62376.66674486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.32093288
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54955763 eV

  energy without entropy =     -992.54955763  energy(sigma->0) =     -992.54955763
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2949
    SETDIJ:  cpu time      3.7175: real time      3.7194
     EDDAV:  cpu time     26.4296: real time     26.4472
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5055: real time     30.5422

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.2760663E-03  (-0.1404525E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8632710 magnetization       0.3504855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63367291
  -exchange      EXHF   =      2071.72739948
  -V(xc)+E(xc)   XCENC  =      1532.66642481
  PAW double counting   =     62982.48942222   -62376.67361662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.32047881
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.54983370 eV

  energy without entropy =     -992.54983370  energy(sigma->0) =     -992.54983370
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2963: real time      0.2969
    SETDIJ:  cpu time      3.7171: real time      3.7184
     EDDAV:  cpu time     26.3821: real time     26.4002
       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     30.4761: real time     30.4961

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.2743539E-03  (-0.1395863E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8632687 magnetization       0.3503639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63462448
  -exchange      EXHF   =      2071.72745966
  -V(xc)+E(xc)   XCENC  =      1532.66648694
  PAW double counting   =     62982.49580255   -62376.67994983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.31997102
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.55010805 eV

  energy without entropy =     -992.55010805  energy(sigma->0) =     -992.55010805
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2960
    SETDIJ:  cpu time      3.7202: real time      3.7219
     EDDAV:  cpu time     26.5712: real time     26.5892
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0789: real time      0.0795
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.6529: real time     30.6889

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.2725940E-03  (-0.1386503E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8632602 magnetization       0.3502517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63558271
  -exchange      EXHF   =      2071.72751605
  -V(xc)+E(xc)   XCENC  =      1532.66653796
  PAW double counting   =     62982.50253159   -62376.68661432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.31945735
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.55038064 eV

  energy without entropy =     -992.55038064  energy(sigma->0) =     -992.55038064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2957
    SETDIJ:  cpu time      3.7248: real time      3.7267
     EDDAV:  cpu time     26.4334: real time     26.4515
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5353: real time     30.5554

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.2708033E-03  (-0.1377487E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8632579 magnetization       0.3501339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63665000
  -exchange      EXHF   =      2071.72758694
  -V(xc)+E(xc)   XCENC  =      1532.66660031
  PAW double counting   =     62982.50968036   -62376.69371867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.31883852
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.55065145 eV

  energy without entropy =     -992.55065145  energy(sigma->0) =     -992.55065145
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2945
    SETDIJ:  cpu time      3.7196: real time      3.7215
     EDDAV:  cpu time     26.4692: real time     26.4871
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0803: real time      0.0803
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.5489: real time     30.5855

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) :-0.2690272E-03  (-0.1368418E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8632510 magnetization       0.3500221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63763634
  -exchange      EXHF   =      2071.72763736
  -V(xc)+E(xc)   XCENC  =      1532.66665295
  PAW double counting   =     62982.51676940   -62376.70074071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.31829127
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.55092047 eV

  energy without entropy =     -992.55092047  energy(sigma->0) =     -992.55092047
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2942
    SETDIJ:  cpu time      3.7234: real time      3.7252
     EDDAV:  cpu time     26.4191: real time     26.4370
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.5045: real time     30.5367

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.2671839E-03  (-0.1358708E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8632461 magnetization       0.3499055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63865920
  -exchange      EXHF   =      2071.72770385
  -V(xc)+E(xc)   XCENC  =      1532.66671453
  PAW double counting   =     62982.52351018   -62376.70743352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.31771163
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.55118766 eV

  energy without entropy =     -992.55118766  energy(sigma->0) =     -992.55118766
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2947
    SETDIJ:  cpu time      3.7234: real time      3.7255
     EDDAV:  cpu time     26.4841: real time     26.5013
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     30.4863: real time     30.5226

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.2653328E-03  (-0.1349349E-03)
 number of electron     761.9999972 magnetization       0.0000001
 augmentation part      -15.8632461 magnetization       0.3499055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54436.91826987
  -Hartree energ DENC   =    -11358.63969876
  -exchange      EXHF   =      2071.72776128
  -V(xc)+E(xc)   XCENC  =      1532.66676713
  PAW double counting   =     62982.53052307   -62376.71438887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.31710498
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.55145299 eV

  energy without entropy =     -992.55145299  energy(sigma->0) =     -992.55145299
  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 -73.5483       2 -74.2564       3 -73.8892       4 -73.5357       5 -72.8320
       6 -72.5610       7 -73.9434       8 -73.5651       9 -72.5563      10 -72.2582
      11 -73.6203      12 -73.4764      13 -73.8305      14 -73.8378      15 -73.6424
      16 -73.7397      17 -70.9468      18 -72.8625      19 -74.0155      20 -72.9237
      21 -72.9948      22 -73.3068      23 -71.8535      24 -73.2133      25 -73.0589
      26 -73.8311      27 -73.3581      28 -73.9278      29 -73.9675      30 -73.4654
      31 -73.6792      32 -73.0239      33 -59.9309      34 -61.5380      35 -60.6077
      36 -60.2888      37 -61.1007      38 -61.6167      39 -61.0472      40 -60.6221
      41 -61.8385      42 -61.1919      43 -61.2338      44 -61.1284      45 -61.5003
      46 -64.8208      47 -61.6454      48 -61.7050      49 -61.9698      50 -60.6220
      51 -60.8160      52 -62.0131      53 -60.5372      54 -60.4391      55 -61.1312
      56 -61.4838      57 -61.2462      58 -61.4922      59 -61.4438      60 -61.1796
      61 -60.9406      62 -61.9077      63 -61.4648      64 -61.7172      65 -61.3190
      66 -61.7306      67 -61.6244      68 -60.0746      69 -60.2381      70 -61.3855
      71 -63.3524      72 -60.5071      73 -60.8118      74 -61.6373      75 -61.1249
      76 -61.7022      77 -60.9491      78 -61.6262      79 -60.9886      80 -60.9982
      81 -61.1292      82 -61.2889      83 -61.1535      84 -61.5596      85 -60.9008
      86 -61.0235      87 -60.9060      88 -60.9335      89 -61.3283      90 -61.5585
      91 -62.0773      92 -61.1826      93 -61.3010      94 -61.6509      95 -61.0582



 E-fermi :   7.1308     XC(G=0):  -9.3548     alpha+bet :-16.8580

 Fermi energy:         6.5940596702

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.4706      1.00000
      2     -30.8448      1.00000
      3     -30.7285      1.00000
      4     -30.6507      1.00000
      5     -30.6414      1.00000
      6     -30.6178      1.00000
      7     -30.5667      1.00000
      8     -30.5530      1.00000
      9     -30.5407      1.00000
     10     -30.4929      1.00000
     11     -30.4589      1.00000
     12     -30.4351      1.00000
     13     -30.4220      1.00000
     14     -30.3970      1.00000
     15     -30.3194      1.00000
     16     -30.3054      1.00000
     17     -30.2874      1.00000
     18     -30.2603      1.00000
     19     -30.1626      1.00000
     20     -30.0572      1.00000
     21     -30.0462      1.00000
     22     -30.0085      1.00000
     23     -29.9644      1.00000
     24     -29.9326      1.00000
     25     -29.9026      1.00000
     26     -29.7887      1.00000
     27     -29.7304      1.00000
     28     -29.6197      1.00000
     29     -29.4061      1.00000
     30     -29.3250      1.00000
     31     -29.1691      1.00000
     32     -29.1353      1.00000
     33     -20.0822      1.00000
     34     -18.1563      1.00000
     35     -16.6209      1.00000
     36     -16.5656      1.00000
     37     -16.3916      1.00000
     38     -16.2284      1.00000
     39     -16.1545      1.00000
     40     -16.1409      1.00000
     41     -15.9811      1.00000
     42     -15.9201      1.00000
     43     -15.8507      1.00000
     44     -15.8064      1.00000
     45     -15.7753      1.00000
     46     -15.7036      1.00000
     47     -15.6700      1.00000
     48     -15.6441      1.00000
     49     -15.5834      1.00000
     50     -15.5683      1.00000
     51     -15.4854      1.00000
     52     -15.4478      1.00000
     53     -15.4278      1.00000
     54     -15.3116      1.00000
     55     -15.2503      1.00000
     56     -15.2448      1.00000
     57     -15.1836      1.00000
     58     -15.1173      1.00000
     59     -15.0843      1.00000
     60     -15.0773      1.00000
     61     -15.0278      1.00000
     62     -14.9933      1.00000
     63     -14.9514      1.00000
     64     -14.8837      1.00000
     65     -14.8458      1.00000
     66     -14.8348      1.00000
     67     -14.6873      1.00000
     68     -14.6521      1.00000
     69     -14.6006      1.00000
     70     -14.5758      1.00000
     71     -14.5173      1.00000
     72     -14.4500      1.00000
     73     -14.4145      1.00000
     74     -14.3947      1.00000
     75     -14.3457      1.00000
     76     -14.2169      1.00000
     77     -14.2083      1.00000
     78     -14.1451      1.00000
     79     -14.0563      1.00000
     80     -13.9603      1.00000
     81     -13.7188      1.00000
     82     -13.5971      1.00000
     83     -13.3935      1.00000
     84     -13.3740      1.00000
     85     -13.2872      1.00000
     86     -13.2408      1.00000
     87     -13.2147      1.00000
     88     -13.1359      1.00000
     89     -13.1143      1.00000
     90     -13.0314      1.00000
     91     -12.9226      1.00000
     92     -12.7377      1.00000
     93     -12.6524      1.00000
     94     -12.5402      1.00000
     95     -12.4653      1.00000
     96     -12.4050      1.00000
     97     -12.2234      1.00000
     98     -12.1916      1.00000
     99     -12.1718      1.00000
    100     -12.1097      1.00000
    101     -12.0858      1.00000
    102     -12.0491      1.00000
    103     -12.0187      1.00000
    104     -11.9603      1.00000
    105     -11.9384      1.00000
    106     -11.9287      1.00000
    107     -11.9196      1.00000
    108     -11.8917      1.00000
    109     -11.8634      1.00000
    110     -11.8242      1.00000
    111     -11.8135      1.00000
    112     -11.7978      1.00000
    113     -11.7684      1.00000
    114     -11.7365      1.00000
    115     -11.7219      1.00000
    116     -11.7154      1.00000
    117     -11.6982      1.00000
    118     -11.6456      1.00000
    119     -11.6369      1.00000
    120     -11.6140      1.00000
    121     -11.5937      1.00000
    122     -11.5570      1.00000
    123     -11.5453      1.00000
    124     -11.5159      1.00000
    125     -11.5018      1.00000
    126     -11.4750      1.00000
    127     -11.4377      1.00000
    128     -11.4129      1.00000
    129     -11.4034      1.00000
    130     -11.3577      1.00000
    131     -11.3368      1.00000
    132     -11.2320      1.00000
    133     -11.2171      1.00000
    134     -11.1984      1.00000
    135     -11.1709      1.00000
    136     -11.1277      1.00000
    137     -11.0758      1.00000
    138     -11.0574      1.00000
    139     -10.9931      1.00000
    140     -10.9097      1.00000
    141     -10.8680      1.00000
    142     -10.7536      1.00000
    143     -10.6537      1.00000
    144     -10.2772      1.00000
    145     -10.2028      1.00000
    146     -10.1718      1.00000
    147     -10.1486      1.00000
    148     -10.0780      1.00000
    149     -10.0643      1.00000
    150     -10.0229      1.00000
    151      -9.8837      1.00000
    152      -9.8651      1.00000
    153      -9.8128      1.00000
    154      -9.7944      1.00000
    155      -9.7535      1.00000
    156      -9.6885      1.00000
    157      -9.6400      1.00000
    158      -9.6130      1.00000
    159      -9.5420      1.00000
    160      -9.4815      1.00000
    161      -9.4633      1.00000
    162      -9.4194      1.00000
    163      -9.3881      1.00000
    164      -9.3503      1.00000
    165      -9.3304      1.00000
    166      -9.2881      1.00000
    167      -9.2236      1.00000
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    171      -9.0487      1.00000
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    175      -8.8720      1.00000
    176      -8.8237      1.00000
    177      -8.7304      1.00000
    178      -8.7272      1.00000
    179      -8.6702      1.00000
    180      -8.6228      1.00000
    181      -8.4944      1.00000
    182      -8.4649      1.00000
    183      -8.4183      1.00000
    184      -8.3336      1.00000
    185      -8.1724      1.00000
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    188      -7.8431      1.00000
    189      -7.4800      1.00000
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    192      -1.4592      1.00000
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    216       1.1856      1.00000
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    300       3.2622      1.00000
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    307       3.3969      1.00000
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    321       3.6787      1.00000
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    335       3.9477      1.00000
    336       3.9719      1.00000
    337       4.0092      1.00000
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    340       4.0972      1.00000
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    355       4.5201      1.00000
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    358       4.6177      1.00000
    359       4.6593      1.00000
    360       4.6801      1.00000
    361       4.7447      1.00000
    362       4.7783      1.00000
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    364       4.8258      1.00000
    365       4.8626      1.00000
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    367       4.9321      1.00000
    368       4.9497      1.00000
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    387       8.3540      0.00000
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    389       8.3890      0.00000
    390       8.4132      0.00000
    391       8.4345      0.00000
    392       8.4595      0.00000
    393       8.4647      0.00000
    394       8.4728      0.00000
    395       8.4760      0.00000
    396       8.4877      0.00000
    397       8.4942      0.00000
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    400       8.5444      0.00000
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    461       8.9873      0.00000
    462       9.0017      0.00000
    463       9.0101      0.00000
    464       9.0125      0.00000
 Fermi energy:         7.1308356554

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.6320      1.00000
      2     -30.8455      1.00000
      3     -30.7314      1.00000
      4     -30.6525      1.00000
      5     -30.6440      1.00000
      6     -30.6184      1.00000
      7     -30.5721      1.00000
      8     -30.5536      1.00000
      9     -30.5458      1.00000
     10     -30.4938      1.00000
     11     -30.4590      1.00000
     12     -30.4360      1.00000
     13     -30.4225      1.00000
     14     -30.3970      1.00000
     15     -30.3219      1.00000
     16     -30.3061      1.00000
     17     -30.2877      1.00000
     18     -30.2609      1.00000
     19     -30.2006      1.00000
     20     -30.1577      1.00000
     21     -30.0537      1.00000
     22     -30.0154      1.00000
     23     -29.9729      1.00000
     24     -29.9375      1.00000
     25     -29.9027      1.00000
     26     -29.7893      1.00000
     27     -29.7290      1.00000
     28     -29.6182      1.00000
     29     -29.3278      1.00000
     30     -29.1695      1.00000
     31     -29.1353      1.00000
     32     -28.9632      1.00000
     33     -20.1399      1.00000
     34     -18.1812      1.00000
     35     -16.6210      1.00000
     36     -16.5667      1.00000
     37     -16.3919      1.00000
     38     -16.2331      1.00000
     39     -16.1560      1.00000
     40     -16.1420      1.00000
     41     -15.9836      1.00000
     42     -15.9205      1.00000
     43     -15.8513      1.00000
     44     -15.8085      1.00000
     45     -15.7765      1.00000
     46     -15.7054      1.00000
     47     -15.6764      1.00000
     48     -15.6474      1.00000
     49     -15.5830      1.00000
     50     -15.5706      1.00000
     51     -15.4871      1.00000
     52     -15.4483      1.00000
     53     -15.4279      1.00000
     54     -15.3121      1.00000
     55     -15.2523      1.00000
     56     -15.2453      1.00000
     57     -15.1832      1.00000
     58     -15.1173      1.00000
     59     -15.0839      1.00000
     60     -15.0773      1.00000
     61     -15.0280      1.00000
     62     -14.9925      1.00000
     63     -14.9529      1.00000
     64     -14.8829      1.00000
     65     -14.8460      1.00000
     66     -14.8344      1.00000
     67     -14.6873      1.00000
     68     -14.6526      1.00000
     69     -14.5990      1.00000
     70     -14.5750      1.00000
     71     -14.5183      1.00000
     72     -14.4541      1.00000
     73     -14.4130      1.00000
     74     -14.3939      1.00000
     75     -14.3471      1.00000
     76     -14.2160      1.00000
     77     -14.2130      1.00000
     78     -14.1493      1.00000
     79     -14.0521      1.00000
     80     -13.9610      1.00000
     81     -13.7188      1.00000
     82     -13.5987      1.00000
     83     -13.3939      1.00000
     84     -13.3723      1.00000
     85     -13.2882      1.00000
     86     -13.2421      1.00000
     87     -13.2139      1.00000
     88     -13.1388      1.00000
     89     -13.1135      1.00000
     90     -13.0367      1.00000
     91     -12.9216      1.00000
     92     -12.7416      1.00000
     93     -12.6582      1.00000
     94     -12.5467      1.00000
     95     -12.4933      1.00000
     96     -12.4222      1.00000
     97     -12.2504      1.00000
     98     -12.2029      1.00000
     99     -12.1763      1.00000
    100     -12.1181      1.00000
    101     -12.1003      1.00000
    102     -12.0547      1.00000
    103     -12.0266      1.00000
    104     -11.9679      1.00000
    105     -11.9375      1.00000
    106     -11.9298      1.00000
    107     -11.9242      1.00000
    108     -11.8964      1.00000
    109     -11.8707      1.00000
    110     -11.8241      1.00000
    111     -11.8169      1.00000
    112     -11.8007      1.00000
    113     -11.7751      1.00000
    114     -11.7617      1.00000
    115     -11.7215      1.00000
    116     -11.7194      1.00000
    117     -11.7102      1.00000
    118     -11.6521      1.00000
    119     -11.6330      1.00000
    120     -11.6179      1.00000
    121     -11.6009      1.00000
    122     -11.5697      1.00000
    123     -11.5464      1.00000
    124     -11.5250      1.00000
    125     -11.5036      1.00000
    126     -11.4748      1.00000
    127     -11.4516      1.00000
    128     -11.4216      1.00000
    129     -11.4071      1.00000
    130     -11.3518      1.00000
    131     -11.3387      1.00000
    132     -11.2206      1.00000
    133     -11.2045      1.00000
    134     -11.1610      1.00000
    135     -11.1036      1.00000
    136     -11.0776      1.00000
    137     -11.0299      1.00000
    138     -11.0201      1.00000
    139     -10.9388      1.00000
    140     -10.8873      1.00000
    141     -10.7680      1.00000
    142     -10.6855      1.00000
    143     -10.6179      1.00000
    144     -10.2854      1.00000
    145     -10.1907      1.00000
    146     -10.1735      1.00000
    147     -10.1530      1.00000
    148     -10.0723      1.00000
    149     -10.0562      1.00000
    150     -10.0193      1.00000
    151      -9.8847      1.00000
    152      -9.8540      1.00000
    153      -9.8186      1.00000
    154      -9.7901      1.00000
    155      -9.7497      1.00000
    156      -9.6914      1.00000
    157      -9.6461      1.00000
    158      -9.6062      1.00000
    159      -9.5380      1.00000
    160      -9.4832      1.00000
    161      -9.4647      1.00000
    162      -9.4251      1.00000
    163      -9.3844      1.00000
    164      -9.3562      1.00000
    165      -9.3306      1.00000
    166      -9.2920      1.00000
    167      -9.2221      1.00000
    168      -9.2031      1.00000
    169      -9.0916      1.00000
    170      -9.0721      1.00000
    171      -9.0604      1.00000
    172      -8.9960      1.00000
    173      -8.9842      1.00000
    174      -8.9193      1.00000
    175      -8.8714      1.00000
    176      -8.8265      1.00000
    177      -8.7326      1.00000
    178      -8.7285      1.00000
    179      -8.6857      1.00000
    180      -8.6237      1.00000
    181      -8.5102      1.00000
    182      -8.4614      1.00000
    183      -8.4364      1.00000
    184      -8.3310      1.00000
    185      -8.1749      1.00000
    186      -8.1307      1.00000
    187      -8.0244      1.00000
    188      -7.8432      1.00000
    189      -7.4803      1.00000
    190      -7.4354      1.00000
    191      -7.3596      1.00000
    192      -1.4592      1.00000
    193      -1.3520      1.00000
    194      -0.4331      1.00000
    195      -0.2897      1.00000
    196       0.0645      1.00000
    197       0.1520      1.00000
    198       0.2321      1.00000
    199       0.3054      1.00000
    200       0.3429      1.00000
    201       0.4544      1.00000
    202       0.5117      1.00000
    203       0.6733      1.00000
    204       0.7736      1.00000
    205       0.8322      1.00000
    206       0.8956      1.00000
    207       0.9169      1.00000
    208       0.9466      1.00000
    209       0.9932      1.00000
    210       1.0110      1.00000
    211       1.0433      1.00000
    212       1.0441      1.00000
    213       1.0799      1.00000
    214       1.0912      1.00000
    215       1.1481      1.00000
    216       1.1824      1.00000
    217       1.1940      1.00000
    218       1.2167      1.00000
    219       1.2381      1.00000
    220       1.2794      1.00000
    221       1.2813      1.00000
    222       1.3089      1.00000
    223       1.3500      1.00000
    224       1.3848      1.00000
    225       1.4078      1.00000
    226       1.4151      1.00000
    227       1.4541      1.00000
    228       1.4585      1.00000
    229       1.5006      1.00000
    230       1.5250      1.00000
    231       1.5409      1.00000
    232       1.5493      1.00000
    233       1.5750      1.00000
    234       1.5969      1.00000
    235       1.6178      1.00000
    236       1.6489      1.00000
    237       1.6788      1.00000
    238       1.6973      1.00000
    239       1.7016      1.00000
    240       1.7207      1.00000
    241       1.7262      1.00000
    242       1.7601      1.00000
    243       1.8275      1.00000
    244       1.8382      1.00000
    245       1.8746      1.00000
    246       1.9019      1.00000
    247       1.9093      1.00000
    248       1.9433      1.00000
    249       1.9498      1.00000
    250       1.9554      1.00000
    251       1.9879      1.00000
    252       2.0313      1.00000
    253       2.0707      1.00000
    254       2.0710      1.00000
    255       2.0899      1.00000
    256       2.1323      1.00000
    257       2.1389      1.00000
    258       2.1528      1.00000
    259       2.1839      1.00000
    260       2.2032      1.00000
    261       2.2321      1.00000
    262       2.2721      1.00000
    263       2.3186      1.00000
    264       2.3461      1.00000
    265       2.3733      1.00000
    266       2.3895      1.00000
    267       2.4157      1.00000
    268       2.4376      1.00000
    269       2.4890      1.00000
    270       2.4991      1.00000
    271       2.5198      1.00000
    272       2.5697      1.00000
    273       2.5793      1.00000
    274       2.6035      1.00000
    275       2.6229      1.00000
    276       2.6530      1.00000
    277       2.6682      1.00000
    278       2.7330      1.00000
    279       2.7498      1.00000
    280       2.7895      1.00000
    281       2.8176      1.00000
    282       2.8333      1.00000
    283       2.8424      1.00000
    284       2.8856      1.00000
    285       2.9288      1.00000
    286       2.9380      1.00000
    287       2.9846      1.00000
    288       2.9908      1.00000
    289       3.0129      1.00000
    290       3.0361      1.00000
    291       3.0626      1.00000
    292       3.0803      1.00000
    293       3.1023      1.00000
    294       3.1224      1.00000
    295       3.1560      1.00000
    296       3.1702      1.00000
    297       3.1901      1.00000
    298       3.1958      1.00000
    299       3.2118      1.00000
    300       3.2613      1.00000
    301       3.2814      1.00000
    302       3.3101      1.00000
    303       3.3250      1.00000
    304       3.3318      1.00000
    305       3.3543      1.00000
    306       3.3786      1.00000
    307       3.3972      1.00000
    308       3.4208      1.00000
    309       3.4245      1.00000
    310       3.4386      1.00000
    311       3.4672      1.00000
    312       3.4864      1.00000
    313       3.5093      1.00000
    314       3.5239      1.00000
    315       3.5544      1.00000
    316       3.5576      1.00000
    317       3.5915      1.00000
    318       3.6024      1.00000
    319       3.6153      1.00000
    320       3.6208      1.00000
    321       3.6781      1.00000
    322       3.6921      1.00000
    323       3.7153      1.00000
    324       3.7311      1.00000
    325       3.7457      1.00000
    326       3.7674      1.00000
    327       3.7972      1.00000
    328       3.8085      1.00000
    329       3.8271      1.00000
    330       3.8703      1.00000
    331       3.8897      1.00000
    332       3.9016      1.00000
    333       3.9139      1.00000
    334       3.9362      1.00000
    335       3.9476      1.00000
    336       3.9724      1.00000
    337       4.0086      1.00000
    338       4.0575      1.00000
    339       4.0651      1.00000
    340       4.0993      1.00000
    341       4.1189      1.00000
    342       4.1492      1.00000
    343       4.1599      1.00000
    344       4.1911      1.00000
    345       4.2155      1.00000
    346       4.2497      1.00000
    347       4.2891      1.00000
    348       4.2967      1.00000
    349       4.3550      1.00000
    350       4.3667      1.00000
    351       4.3933      1.00000
    352       4.4335      1.00000
    353       4.4550      1.00000
    354       4.4696      1.00000
    355       4.5212      1.00000
    356       4.5573      1.00000
    357       4.5783      1.00000
    358       4.6177      1.00000
    359       4.6596      1.00000
    360       4.6815      1.00000
    361       4.7458      1.00000
    362       4.7780      1.00000
    363       4.7995      1.00000
    364       4.8236      1.00000
    365       4.8624      1.00000
    366       4.8897      1.00000
    367       4.9326      1.00000
    368       4.9503      1.00000
    369       5.0358      1.00000
    370       5.0438      1.00000
    371       5.1443      1.00000
    372       5.1605      1.00000
    373       5.1682      1.00000
    374       5.2439      1.00000
    375       5.3348      1.00000
    376       5.3831      1.00000
    377       5.4384      1.00000
    378       5.5706      1.00000
    379       5.9145      1.00000
    380       6.0694      1.00000
    381       6.8872      1.00000
    382       8.2218      0.00000
    383       8.2501      0.00000
    384       8.2712      0.00000
    385       8.3133      0.00000
    386       8.3242      0.00000
    387       8.3374      0.00000
    388       8.3661      0.00000
    389       8.3843      0.00000
    390       8.3945      0.00000
    391       8.4234      0.00000
    392       8.4369      0.00000
    393       8.4567      0.00000
    394       8.4633      0.00000
    395       8.4703      0.00000
    396       8.4743      0.00000
    397       8.4868      0.00000
    398       8.5011      0.00000
    399       8.5254      0.00000
    400       8.5295      0.00000
    401       8.5413      0.00000
    402       8.5535      0.00000
    403       8.5589      0.00000
    404       8.5678      0.00000
    405       8.5800      0.00000
    406       8.5846      0.00000
    407       8.6001      0.00000
    408       8.6037      0.00000
    409       8.6146      0.00000
    410       8.6232      0.00000
    411       8.6359      0.00000
    412       8.6405      0.00000
    413       8.6430      0.00000
    414       8.6482      0.00000
    415       8.6533      0.00000
    416       8.6592      0.00000
    417       8.6711      0.00000
    418       8.6742      0.00000
    419       8.6823      0.00000
    420       8.6839      0.00000
    421       8.6937      0.00000
    422       8.7026      0.00000
    423       8.7181      0.00000
    424       8.7219      0.00000
    425       8.7360      0.00000
    426       8.7394      0.00000
    427       8.7438      0.00000
    428       8.7560      0.00000
    429       8.7629      0.00000
    430       8.7670      0.00000
    431       8.7784      0.00000
    432       8.7855      0.00000
    433       8.7907      0.00000
    434       8.7947      0.00000
    435       8.8000      0.00000
    436       8.8095      0.00000
    437       8.8154      0.00000
    438       8.8211      0.00000
    439       8.8237      0.00000
    440       8.8332      0.00000
    441       8.8369      0.00000
    442       8.8452      0.00000
    443       8.8533      0.00000
    444       8.8591      0.00000
    445       8.8649      0.00000
    446       8.8723      0.00000
    447       8.8806      0.00000
    448       8.8916      0.00000
    449       8.8931      0.00000
    450       8.8981      0.00000
    451       8.9154      0.00000
    452       8.9183      0.00000
    453       8.9247      0.00000
    454       8.9316      0.00000
    455       8.9410      0.00000
    456       8.9509      0.00000
    457       8.9587      0.00000
    458       8.9605      0.00000
    459       8.9658      0.00000
    460       8.9749      0.00000
    461       8.9823      0.00000
    462       8.9855      0.00000
    463       8.9974      0.00000
    464       9.0116      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
 21.737 -16.311  -0.027  -0.039  -0.021   0.022   0.029   0.017
-16.311   8.060   0.011   0.018   0.009  -0.010  -0.015  -0.008
 -0.027   0.011  10.563   0.010   0.006  -5.303  -0.009  -0.003
 -0.039   0.018   0.010  10.573   0.010  -0.009  -5.309  -0.010
 -0.021   0.009   0.006   0.010  10.576  -0.003  -0.010  -5.312
  0.022  -0.010  -5.303  -0.009  -0.003  14.042   0.007   0.001
  0.029  -0.015  -0.009  -5.309  -0.010   0.007  14.045   0.008
  0.017  -0.008  -0.003  -0.010  -5.312   0.001   0.008  14.048
  0.003  -0.002  -0.006  -0.000  -0.007   0.004  -0.000   0.005
  0.006  -0.003  -0.011  -0.007  -0.000   0.006   0.005  -0.000
  0.001  -0.001   0.005  -0.013   0.004  -0.003   0.008  -0.002
  0.006  -0.002  -0.000  -0.006  -0.011  -0.000   0.004   0.007
  0.003  -0.002   0.008  -0.000  -0.006  -0.006   0.000   0.004
 -0.006   0.003   0.012   0.001   0.015  -0.008   0.000  -0.011
 -0.012   0.005   0.022   0.015   0.001  -0.013  -0.011   0.000
 -0.002   0.001  -0.009   0.026  -0.007   0.006  -0.017   0.005
 -0.013   0.005   0.001   0.012   0.022   0.000  -0.008  -0.014
 -0.006   0.003  -0.016   0.000   0.013   0.012  -0.000  -0.009
 -0.005   0.002   0.009   0.000  -0.007   0.001  -0.000   0.005
 -0.015   0.007   0.000  -0.004  -0.002   0.001   0.003   0.003
 -0.005   0.002   0.006  -0.001   0.001   0.001   0.004  -0.001
  0.005  -0.003   0.002  -0.017   0.000  -0.003   0.006  -0.001
 -0.003   0.001   0.001  -0.001   0.008  -0.001   0.003  -0.002
 -0.000  -0.000   0.002  -0.001  -0.002  -0.004   0.003   0.003
  0.003  -0.002   0.002  -0.001  -0.012  -0.003   0.001   0.007
 -0.005   0.002   0.009   0.000  -0.007   0.001  -0.000   0.005
 -0.015   0.007   0.001  -0.004  -0.002   0.001   0.003   0.003
 -0.005   0.002   0.006  -0.001   0.001   0.001   0.004  -0.001
  0.005  -0.003   0.002  -0.016   0.000  -0.003   0.006  -0.001
 -0.003   0.001   0.001  -0.001   0.007  -0.001   0.003  -0.002
 -0.000  -0.000   0.002  -0.001  -0.002  -0.004   0.003   0.003
  0.003  -0.001   0.002  -0.001  -0.012  -0.003   0.001   0.007
 pseudopotential strength for first ion, spin component:           2
 21.737 -16.311  -0.027  -0.039  -0.021   0.022   0.029   0.017
-16.311   8.060   0.011   0.018   0.009  -0.010  -0.015  -0.008
 -0.027   0.011  10.563   0.011   0.006  -5.303  -0.009  -0.003
 -0.039   0.018   0.011  10.574   0.010  -0.009  -5.309  -0.010
 -0.021   0.009   0.006   0.010  10.576  -0.003  -0.010  -5.312
  0.022  -0.010  -5.303  -0.009  -0.003  14.042   0.007   0.001
  0.029  -0.015  -0.009  -5.309  -0.010   0.007  14.046   0.008
  0.017  -0.008  -0.003  -0.010  -5.312   0.001   0.008  14.048
  0.003  -0.002  -0.006  -0.000  -0.007   0.004  -0.000   0.005
  0.006  -0.003  -0.011  -0.007  -0.000   0.006   0.005  -0.000
  0.001  -0.001   0.005  -0.013   0.004  -0.003   0.008  -0.002
  0.006  -0.002  -0.000  -0.006  -0.011  -0.000   0.004   0.007
  0.003  -0.002   0.008  -0.000  -0.006  -0.006   0.000   0.004
 -0.006   0.003   0.012   0.001   0.015  -0.008   0.000  -0.011
 -0.012   0.005   0.022   0.015   0.001  -0.013  -0.011   0.000
 -0.002   0.001  -0.009   0.026  -0.007   0.006  -0.017   0.005
 -0.013   0.005   0.001   0.012   0.022   0.000  -0.008  -0.014
 -0.006   0.003  -0.016   0.000   0.013   0.012  -0.000  -0.009
 -0.005   0.003   0.009   0.000  -0.007   0.001  -0.000   0.005
 -0.015   0.007   0.000  -0.004  -0.002   0.001   0.003   0.003
 -0.005   0.002   0.006  -0.001   0.001   0.001   0.004  -0.001
  0.005  -0.003   0.002  -0.017   0.000  -0.003   0.006  -0.001
 -0.003   0.001   0.001  -0.001   0.008  -0.001   0.003  -0.002
 -0.000  -0.000   0.002  -0.001  -0.002  -0.004   0.003   0.003
  0.003  -0.002   0.002  -0.001  -0.012  -0.003   0.001   0.007
 -0.005   0.002   0.009   0.000  -0.007   0.001  -0.000   0.005
 -0.015   0.007   0.001  -0.004  -0.002   0.001   0.003   0.003
 -0.005   0.002   0.006  -0.001   0.001   0.001   0.004  -0.001
  0.005  -0.003   0.002  -0.016   0.000  -0.003   0.006  -0.001
 -0.003   0.001   0.001  -0.001   0.007  -0.001   0.003  -0.002
 -0.000  -0.000   0.002  -0.001  -0.002  -0.004   0.003   0.003
  0.003  -0.001   0.002  -0.001  -0.012  -0.003   0.001   0.007
 total augmentation occupancy for first ion, spin component:           1
  1.902  -0.302  -0.002  -0.004  -0.002   0.000  -0.000  -0.000   0.002  -0.001   0.001   0.001  -0.003   0.001   0.002   0.000
 -0.302   0.981  -0.015  -0.035  -0.016   0.010   0.015   0.008   0.047   0.093   0.019   0.065   0.039   0.012   0.021   0.004
 -0.002  -0.015   2.056   0.001  -0.001  -0.079  -0.002   0.000  -0.013  -0.034  -0.006  -0.044  -0.018   0.000  -0.001  -0.000
 -0.004  -0.035   0.001   2.059  -0.001  -0.002  -0.081  -0.001  -0.047  -0.018   0.006  -0.018   0.003  -0.001   0.000   0.001
 -0.002  -0.016  -0.001  -0.001   2.061   0.000  -0.001  -0.083  -0.022  -0.045  -0.006  -0.021   0.006  -0.000  -0.001  -0.000
  0.000   0.010  -0.079  -0.002   0.000   0.018   0.002   0.001   0.010   0.019   0.002   0.027   0.006   0.002   0.003   0.000
 -0.000   0.015  -0.002  -0.081  -0.001   0.002   0.020   0.001   0.029   0.015  -0.002   0.013  -0.000   0.005   0.003  -0.000
 -0.000   0.008   0.000  -0.001  -0.083   0.001   0.001   0.020   0.015   0.028   0.003   0.014  -0.002   0.003   0.005   0.001
  0.002   0.047  -0.013  -0.047  -0.022   0.010   0.029   0.015   0.809   0.065  -0.009   0.082  -0.054   0.161   0.012  -0.002
 -0.001   0.093  -0.034  -0.018  -0.045   0.019   0.015   0.028   0.065   0.819   0.044   0.053  -0.003   0.012   0.161   0.010
  0.001   0.019  -0.006   0.006  -0.006   0.002  -0.002   0.003  -0.009   0.044   0.309   0.014  -0.000  -0.002   0.010   0.056
  0.001   0.065  -0.044  -0.018  -0.021   0.027   0.013   0.014   0.082   0.053   0.014   0.850   0.008   0.019   0.013   0.003
 -0.003   0.039  -0.018   0.003   0.006   0.006  -0.000  -0.002  -0.054  -0.003  -0.000   0.008   0.310  -0.012  -0.001  -0.001
  0.001   0.012   0.000  -0.001  -0.000   0.002   0.005   0.003   0.161   0.012  -0.002   0.019  -0.012   0.034   0.003  -0.000
  0.002   0.021  -0.001   0.000  -0.001   0.003   0.003   0.005   0.012   0.161   0.010   0.013  -0.001   0.003   0.034   0.002
  0.000   0.004  -0.000   0.001  -0.000   0.000  -0.000   0.001  -0.002   0.010   0.056   0.003  -0.001  -0.000   0.002   0.010
  0.002   0.011  -0.001   0.000   0.000   0.005   0.002   0.003   0.019   0.013   0.003   0.172   0.001   0.005   0.003   0.001
 -0.000   0.009  -0.002   0.000   0.001   0.001  -0.000  -0.000  -0.012  -0.001  -0.001   0.001   0.056  -0.003  -0.000  -0.000
  0.007  -0.326   0.269   0.006  -0.066  -0.183  -0.026   0.013  -0.102  -0.212   0.055  -0.453  -0.219  -0.019  -0.041   0.011
 -0.010  -1.115   0.011  -0.003   0.030  -0.040  -0.044  -0.067  -0.638  -0.495  -0.153  -0.579   0.055  -0.140  -0.108  -0.031
 -0.007  -0.238   0.178   0.068   0.007  -0.138  -0.065  -0.010  -0.193  -0.137  -0.168  -0.526  -0.002  -0.041  -0.027  -0.029
 -0.006   0.398  -0.005  -0.323  -0.004   0.025   0.213   0.019   0.570   0.167  -0.163   0.127  -0.013   0.118   0.032  -0.030
 -0.000  -0.231   0.005   0.019   0.189  -0.009  -0.027  -0.147  -0.171  -0.537  -0.177  -0.093  -0.013  -0.034  -0.111  -0.035
 -0.014   0.040  -0.020   0.052  -0.003   0.008  -0.031  -0.002   0.045  -0.135   0.002   0.057  -0.243   0.012  -0.028   0.002
  0.001   0.219  -0.043  -0.009  -0.193   0.061   0.018   0.141  -0.014   0.557  -0.018   0.209  -0.058  -0.003   0.114  -0.003
 -0.008   0.361  -0.339  -0.013   0.077   0.207   0.030  -0.016   0.116   0.239  -0.058   0.499   0.246   0.021   0.045  -0.012
  0.004   1.220  -0.026  -0.003  -0.043   0.046   0.047   0.073   0.691   0.537   0.171   0.636  -0.058   0.150   0.116   0.034
  0.006   0.268  -0.230  -0.087  -0.009   0.156   0.072   0.010   0.215   0.153   0.187   0.577   0.005   0.044   0.030   0.032
  0.008  -0.441   0.010   0.405   0.014  -0.027  -0.241  -0.023  -0.626  -0.190   0.181  -0.143   0.016  -0.128  -0.036   0.033
 -0.001   0.253  -0.007  -0.031  -0.242   0.010   0.031   0.165   0.195   0.590   0.193   0.101   0.013   0.038   0.121   0.038
  0.014  -0.043   0.021  -0.063   0.000  -0.009   0.035   0.003  -0.046   0.151   0.000  -0.063   0.267  -0.012   0.031  -0.002
 -0.000  -0.242   0.059   0.017   0.247  -0.067  -0.021  -0.160   0.013  -0.611   0.019  -0.229   0.064   0.003  -0.124   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  -0.001  -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   0.000   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


------------------------ 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     -33.66     11.04
 species Ce NT=   1 L=   0     0.990    -0.096
 species Ce NT=   1 L=   1     0.969     0.000
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.966     0.973
 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   5.847   1.028   0.819   9.731
    2        2.022   5.824   0.874   0.750   9.470
    3        2.037   5.838   0.991   0.815   9.681
    4        2.039   5.845   1.034   0.828   9.746
    5        2.044   5.854   1.050   0.840   9.786
    6        2.042   5.846   1.043   0.835   9.766
    7        2.026   5.824   0.887   0.780   9.517
    8        2.043   5.840   1.078   0.869   9.831
    9        2.110   5.737   1.802   1.502  11.152
   10        2.051   5.843   1.099   0.885   9.879
   11        2.054   5.860   1.157   0.912   9.983
   12        2.043   5.830   1.014   0.854   9.740
   13        2.037   5.831   1.016   0.836   9.721
   14        2.027   5.835   0.899   0.762   9.524
   15        2.033   5.845   0.964   0.799   9.641
   16        2.035   5.832   0.984   0.817   9.668
   17        2.064   5.770   0.580   1.153   9.567
   18        2.047   5.837   1.092   0.878   9.853
   19        2.031   5.835   0.953   0.786   9.605
   20        2.065   5.801   1.133   0.950   9.949
   21        2.058   5.819   1.197   0.905   9.979
   22        2.037   5.836   0.982   0.801   9.656
   23        2.080   5.871   1.356   1.046  10.352
   24        2.038   5.842   1.005   0.833   9.717
   25        2.039   5.842   0.998   0.824   9.702
   26        2.030   5.833   0.945   0.773   9.581
   27        2.031   5.830   0.959   0.795   9.616
   28        2.034   5.845   0.976   0.799   9.654
   29        2.025   5.832   0.875   0.758   9.491
   30        2.035   5.843   0.973   0.804   9.655
   31        2.037   5.848   1.018   0.815   9.718
   32        2.047   5.851   1.081   0.885   9.863
   33        1.585   3.450   0.000   0.000   5.035
   34        1.583   3.513   0.000   0.000   5.096
   35        1.577   3.471   0.000   0.000   5.048
   36        1.577   3.481   0.000   0.000   5.059
   37        1.573   3.477   0.000   0.000   5.050
   38        1.584   3.526   0.000   0.000   5.111
   39        1.579   3.505   0.000   0.000   5.084
   40        1.579   3.492   0.000   0.000   5.071
   41        1.585   3.541   0.000   0.000   5.126
   42        1.575   3.478   0.000   0.000   5.053
   43        1.577   3.509   0.000   0.000   5.086
   44        1.578   3.508   0.000   0.000   5.085
   45        1.583   3.533   0.000   0.000   5.116
   46        1.641   3.729   0.000   0.000   5.370
   47        1.582   3.533   0.000   0.000   5.114
   48        1.585   3.527   0.000   0.000   5.112
   49        1.585   3.530   0.000   0.000   5.115
   50        1.579   3.499   0.000   0.000   5.079
   51        1.579   3.482   0.000   0.000   5.062
   52        1.595   3.557   0.000   0.000   5.152
   53        1.582   3.490   0.000   0.000   5.072
   54        1.586   3.465   0.000   0.000   5.051
   55        1.577   3.486   0.000   0.000   5.064
   56        1.580   3.513   0.000   0.000   5.093
   57        1.587   3.536   0.000   0.000   5.124
   58        1.588   3.558   0.000   0.000   5.146
   59        1.578   3.512   0.000   0.000   5.090
   60        1.585   3.530   0.000   0.000   5.116
   61        1.579   3.468   0.000   0.000   5.047
   62        1.582   3.527   0.000   0.000   5.109
   63        1.587   3.511   0.000   0.000   5.098
   64        1.582   3.509   0.000   0.000   5.091
   65        1.578   3.504   0.000   0.000   5.082
   66        1.580   3.512   0.000   0.000   5.092
   67        1.585   3.539   0.000   0.000   5.124
   68        1.583   3.467   0.000   0.000   5.049
   69        1.576   3.468   0.000   0.000   5.043
   70        1.579   3.507   0.000   0.000   5.086
   71        1.612   3.639   0.000   0.000   5.251
   72        1.590   3.474   0.000   0.000   5.064
   73        1.581   3.507   0.000   0.000   5.088
   74        1.578   3.507   0.000   0.000   5.085
   75        1.588   3.480   0.000   0.000   5.067
   76        1.579   3.504   0.000   0.000   5.083
   77        1.573   3.470   0.000   0.000   5.043
   78        1.583   3.533   0.000   0.000   5.116
   79        1.576   3.469   0.000   0.000   5.044
   80        1.577   3.494   0.000   0.000   5.070
   81        1.577   3.489   0.000   0.000   5.066
   82        1.586   3.511   0.000   0.000   5.097
   83        1.579   3.486   0.000   0.000   5.065
   84        1.589   3.546   0.000   0.000   5.135
   85        1.579   3.472   0.000   0.000   5.052
   86        1.584   3.540   0.000   0.000   5.124
   87        1.581   3.500   0.000   0.000   5.081
   88        1.578   3.489   0.000   0.000   5.067
   89        1.580   3.502   0.000   0.000   5.082
   90        1.586   3.529   0.000   0.000   5.114
   91        1.593   3.578   0.000   0.000   5.171
   92        1.577   3.498   0.000   0.000   5.074
   93        1.582   3.517   0.000   0.000   5.099
   94        1.581   3.517   0.000   0.000   5.098
   95        1.586   3.538   0.000   0.000   5.124
--------------------------------------------------
tot        165.111 407.896  33.043  27.712 633.762



 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  -0.000  -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  -0.001  -0.003  -0.004
    9       -0.005  -0.001  -0.042  -0.355  -0.404
   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  -0.001  -0.001
   13        0.000   0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000   0.001   0.001
   15       -0.000  -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.000   0.000   0.000
   17       -0.008  -0.010  -0.004   0.952   0.930
   18       -0.000  -0.000  -0.000   0.000   0.000
   19        0.000   0.000  -0.000  -0.001  -0.001
   20       -0.005  -0.006  -0.038  -0.248  -0.297
   21       -0.000  -0.002  -0.003  -0.010  -0.016
   22       -0.000   0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000  -0.000
   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   0.000   0.001
   28       -0.000  -0.000   0.000   0.001   0.001
   29        0.000   0.000  -0.000  -0.001  -0.001
   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   0.000
   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   0.001   0.000   0.000   0.001
   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   0.005   0.000   0.000   0.006
   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  -0.003   0.000   0.000  -0.004
   45        0.000   0.000   0.000   0.000   0.000
   46        0.001   0.020   0.000   0.000   0.021
   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   0.000   0.000   0.000   0.000
   50       -0.000   0.001   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   0.002   0.000   0.000   0.002
   64       -0.000  -0.001   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  -0.003   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   0.005   0.000   0.000   0.005
   72        0.000   0.005   0.000   0.000   0.005
   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  -0.006   0.000   0.000  -0.007
   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   0.001   0.000   0.000   0.001
   82        0.000   0.015   0.000   0.000   0.015
   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  -0.000   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         -0.019   0.030  -0.089   0.330   0.252

    CHARGE:  cpu time      0.0767: real time      0.0767
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.5712: real time     54.6036
    FORNL :  cpu time      0.6681: real time      0.6689
    STRESS:  cpu time      2.0435: real time      2.0449
    FORCOR:  cpu time      0.2724: real time      0.2724
    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  -17804.76182-18391.81907-18240.74259   559.90391   237.40247  -155.06360
  Hartree  3960.10024  3609.62812  3788.91466   256.76750   138.93764   -95.60302
  E(xc)   -2774.76039 -2775.29136 -2775.56669     1.29324     0.40002    -0.25835
  Local   -2360.78495 -1438.59901 -1774.07656  -822.47633  -380.97111   254.16936
  n-local   708.11509   716.07532   727.01518    -8.38083    -1.66539     1.58203
  augment  -564.52461  -564.00524  -566.34571    -3.35653    -1.64028     0.09157
  Kinetic 15566.43429 15572.98053 15542.63904    14.35338     5.15473    -7.89324
  Fock     -989.98280  -984.39771  -978.24253    -4.65876    -1.29515     2.46413
  -------------------------------------------------------------------------------------
  Total     100.00714   104.74368    83.76690    -6.55442    -3.67707    -0.51111
  in kB     129.65142   135.79198   108.59723    -8.49729    -4.76704    -0.66261
  external pressure =      124.68 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
 -----------------------------------------------------------------------------------------------
   -.602E+02 -.205E+02 -.463E+02   0.605E+02 0.208E+02 0.472E+02   -.654E+00 -.975E+00 -.128E+01   -.268E-03 -.350E-03 -.235E-03
   -.597E+02 -.626E+02 -.363E+02   0.562E+02 0.653E+02 0.357E+02   0.174E+01 -.109E+01 0.235E-01   0.717E-03 0.405E-03 -.260E-04
   -.600E+02 0.205E+02 -.594E+02   0.601E+02 -.246E+02 0.549E+02   0.201E+00 0.840E+00 0.350E+01   0.102E-02 -.440E-03 -.625E-03
   0.459E+02 -.473E+02 -.224E+02   -.449E+02 0.473E+02 0.221E+02   0.571E+00 -.247E+00 0.270E+00   0.223E-03 0.109E-03 0.301E-03
   0.302E+02 -.118E+03 -.427E+02   -.281E+02 0.120E+03 0.436E+02   0.757E-01 -.172E+00 -.191E+01   -.811E-03 0.540E-03 0.602E-03
   -.514E+02 -.202E+02 -.106E+03   0.509E+02 0.168E+02 0.108E+03   0.464E+00 0.244E+01 -.952E+00   -.417E-03 0.345E-03 0.281E-03
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 -----------------------------------------------------------------------------------------------
   0.188E+02 -.547E+02 0.330E+02   0.455E-12 0.796E-12 0.753E-12   -.141E+02 0.442E+02 -.266E+02   -.317E-02 -.734E-04 -.509E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37323      0.21891      0.02451        -0.577041     -1.099437     -0.829205
      8.04319      2.79990     -0.01356        -1.343981      1.421822     -0.577777
      8.09750      0.12049      2.40669         0.393082     -3.020864      0.034275
     -0.00923      0.11497     10.46735         1.838534     -0.248928     -0.076043
      2.54735      2.68228     -0.06757         2.266046      1.196727     -1.669913
      5.41087      5.29079      0.01850         0.186918     -0.145125      0.543005
      8.09057      8.11531     10.54701        -1.000084     -1.504137      2.401823
      2.77083     -0.02532      2.53682        -1.924570     -1.347404      0.298013
      5.33317      2.16160      3.39476        -6.931182     15.883292    -10.959476
      8.10101      5.33648      2.64220        -0.732918      1.373609      1.217159
      5.32617     10.53191      5.34977         1.643511     -3.287704      3.469967
      8.00367      2.56467      5.31273         1.226079      5.240772     -0.657949
      7.96028      0.02354      7.96076         0.273339      0.023959     -0.885157
      0.07088      5.39594      0.07880        -0.083871      0.409754     -0.250074
      2.86578      8.10845      0.08946        -1.216508     -0.824447     -0.485790
      0.08627      2.53315      2.64670         0.259330      2.629400      0.469194
      2.87200      5.14798      2.87555        -0.886104      1.349051     -2.721144
      5.26091      7.95804      2.78316         3.251395     -0.108826     -0.352542
      0.07915      0.01350      5.36985        -0.642293     -0.263738     -0.454721
      2.83331      2.44168      5.38860        -3.533881      2.650805      3.228631
      5.34244      5.53995      5.69684         0.197055     -0.488748     -2.930433
      8.05286      8.06377      5.21630         0.469251     -0.693606      0.368678
      2.84598     -0.07596      8.13522        -2.712779      4.011870     -0.333261
      5.29214      2.66830      8.09317        -0.280603      1.213196     -0.175117
      8.09156      5.39521      7.86621        -0.565380      0.539781      0.852138
      0.08824      8.11440      2.57174        -0.867656      0.023255      0.691883
      0.13660      5.59256      5.27494        -2.895417     -2.137973      0.952489
      2.60308      8.29648      5.54948         0.638110     -2.276803     -2.052013
     -0.04695      2.84269      7.80361         1.800768      0.713283      0.621843
      2.67691      5.53008      8.18369        -0.337834     -1.986155      0.109666
      5.32921      8.14909      8.10399         1.012254     -1.080632      0.856891
      0.08339      8.12333      8.11708        -0.630817     -1.418481     -0.735811
      9.23252      4.28006      4.36766         1.845326     -0.869610     -2.448977
      1.21129      7.05709      4.07172         1.123940     -1.634784      0.525086
      1.40680      4.37527      6.65943        -0.961289     -0.892774      0.453500
      6.66806      6.43416      4.05359        -0.525917      2.604440     -0.027984
      9.46611      9.42585      4.03285         0.310578      0.781850     -0.722716
      1.58543      1.14953      4.24166        -1.402955      0.495982     -2.627707
      6.53539      4.00092      6.61299         0.964763     -0.519144      0.116553
      9.28532      7.00914      6.73226         0.834505     -3.112042     -0.445391
      1.31577      9.56032      6.81408        -0.436198     -0.415556     -1.519661
      9.35661      4.23771      9.39040        -0.324805     -2.374785      0.440573
      1.36023      6.87128      9.53944         0.224650     -0.397348      0.163444
      1.50878      3.92642      1.38949        -0.988546      0.258461      0.611298
      3.99784      9.29601      3.90705        -0.414197      0.826612      1.052699
      6.52833      1.14308      3.82800        10.508085     -7.527127      4.106983
      3.93701      6.88505      6.94791         0.436668      0.013715      0.194787
      6.57453      9.46355      6.79228         0.699580     -0.927533     -0.813179
      9.43783      1.51238      6.41437         0.135176     -1.222587      1.270855
      4.01195      4.04091      9.41822        -0.980919      0.309919     -2.765794
      6.63225      6.51713      9.06629         0.380024      2.157096      1.082729
      9.68134      9.14421      9.46935        -1.890693      1.912187     -0.030718
      1.48533      1.35665      9.00845        -3.112251      1.794209      2.078356
      6.68788      4.12673      1.36087         2.103086     -0.956118     -2.155835
      9.34080      6.85405      1.44987         1.144080      0.700099     -1.767357
      1.48025      9.35921      1.30318        -0.585705     -0.069555      0.273787
      4.04403      1.26636      6.96141         0.920351      1.253068     -2.866625
      4.07330      9.48739      9.30948         1.910515     -2.137365      2.184712
      6.83783      1.51364      9.31158        -0.344419     -0.279090      0.426643
      4.18002      6.71436      1.63987        -2.534811     -1.151308     -0.740830
      6.83956      9.49231      1.25076         0.258042      0.595863     -0.355927
      9.43245      1.46652      1.25389        -1.061738      0.452868     -1.066643
      3.76275      1.30219      1.29933         1.236642      0.108586      1.620375
      6.53284      1.40247      1.29316         1.526249      0.665582      0.923540
      9.59414      4.09025      1.56469         0.051830     -0.660960     -1.527115
      9.36521      1.48854      3.87777        -0.173607     -1.122468     -0.333942
      1.25844      1.33207      0.97564        -0.691215     -0.578335      2.272961
      4.13261      3.87119      0.96057        -0.999057      0.492587      3.315430
      6.54269      6.89447      1.28440         1.998167     -0.175114     -1.129564
      9.46664      9.70142      1.07775        -0.332897     -1.155807      1.351378
      4.02519      0.95319      4.25932        -2.082366     -0.021958     -0.156227
      7.01826      4.11206      3.79499        -3.846216     -4.794572      2.532692
      9.29357      6.75416      4.04094         1.265909      0.982725     -0.252355
      6.54813      1.25625      6.47803         1.334328      0.552123      0.056109
      9.24831      4.19332      6.48536         1.013424     -1.204191      3.546525
      9.37869      1.21959      9.04427         0.645665      0.957787      0.895571
      1.50014      6.60204      1.34703        -0.638148      0.264994      0.762400
      4.10023      9.52412      1.24101         0.432583     -0.848646      0.466001
      1.11459      3.75106      4.17178         1.793835      0.844139     -1.125439
      4.06128      6.87965      4.39369        -1.056924     -1.493910     -0.312922
      6.72361      9.49244      3.89788        -0.017833     -0.675292      0.963719
      1.45642      1.59883      6.65363        -1.262761     -0.386798     -0.631417
      3.94091      4.04003      6.53363         0.244987     -0.123505     -0.092398
      6.62792      6.77881      6.57727         0.697236      1.273741      1.009730
      9.31940      9.19090      6.79168        -0.124435      4.261022     -0.344528
      3.89838      1.33282      9.40163         2.626637      0.854844      1.600351
      6.55019      3.97704      9.22342         1.748506      0.053006      1.220900
      9.25982      6.65477      9.34434         0.716053      1.039126      1.034433
      1.43755      9.49604      4.03601        -0.610725     -0.204458      0.193914
      1.39046      6.82785      6.99677        -0.189461      1.006314     -2.112664
      4.00423      9.53042      6.83308         0.967957     -2.639165     -2.914274
      1.20791      4.12388      9.28098         0.110134      0.034127      0.756563
      4.15651      6.73442      9.64496        -1.393257      1.134701     -0.788906
      6.64742      9.76677      9.32127         1.107228     -2.264761      0.343453
      1.61537      9.61369      9.35755        -2.626150     -2.592676      2.259818
 -----------------------------------------------------------------------------------
    total drift:                               -0.003585     -0.050891     -0.012738


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -992.55145299 eV

  energy  without entropy=     -992.55145299  energy(sigma->0) =     -992.55145299

 d Force = 0.1082264E+01[ 0.576E+00, 0.159E+01]  d Energy = 0.1094969E+01-0.127E-01
 d Force = 0.9810252E+02[ 0.873E+02, 0.109E+03]  d Ewald  = 0.9821900E+02-0.116E+00


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


    POTLOK:  cpu time      3.9882: real time      3.9901


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




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


    WAVPRE:  cpu time      0.0279: real time      0.1074
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64545.94 KBytes
  max/ min on nodes  :       4825.50       3672.75

    ORTHCH:  cpu time      0.2140: real time      0.2147
     LOOP+:  cpu time   1309.5808: real time   1310.9479


--------------------------------------- Ionic step        9  -------------------------------------------




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


    POTLOK:  cpu time      0.2668: real time      0.2668
    SETDIJ:  cpu time      3.7612: real time      3.7630
     EDDAV:  cpu time     26.6249: real time     26.6419
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0825: real time      0.0825
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.7377: real time     30.7566

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.2138525E+03  (-0.8658996E+03)
 number of electron     761.9999983 magnetization      -0.0000001
 augmentation part      -12.2024669 magnetization       0.0263325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11240.83990421
  -exchange      EXHF   =      2055.27094133
  -V(xc)+E(xc)   XCENC  =      1529.70922626
  PAW double counting   =     62982.53808281   -62376.72190079
  entropy T*S    EENTRO =        -0.11207582
  eigenvalues    EBANDS =     -4488.50502950
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -778.69866223 eV

  energy without entropy =     -778.58658641  energy(sigma->0) =     -778.64262432
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2824: real time      0.2977
    SETDIJ:  cpu time      3.7264: real time      3.7277
     EDDAV:  cpu time     28.5674: real time     28.5866
       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     32.6564: real time     32.6922

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.2080663E+03  (-0.1644751E+03)
 number of electron     761.9999990 magnetization      -0.0000001
 augmentation part      -13.8184425 magnetization      -0.0254603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11090.11412378
  -exchange      EXHF   =      2023.79920312
  -V(xc)+E(xc)   XCENC  =      1519.21231978
  PAW double counting   =     64170.96942768   -63577.11620132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4793.47759311
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -986.76496993 eV

  energy without entropy =     -986.76496993  energy(sigma->0) =     -986.76496993
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2776: real time      0.2957
    SETDIJ:  cpu time      3.7234: real time      3.7254
     EDDAV:  cpu time     27.1767: real time     27.1955
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2580: real time     31.2970

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2529463E+02  (-0.2830364E+02)
 number of electron     761.9999993 magnetization       0.0000000
 augmentation part      -14.4432130 magnetization      -0.0117538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11207.75629817
  -exchange      EXHF   =      2081.88450755
  -V(xc)+E(xc)   XCENC  =      1528.26200862
  PAW double counting   =     63944.81214170   -63349.20588747
  entropy T*S    EENTRO =        -0.03041450
  eigenvalues    EBANDS =     -4769.98765586
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.05960042 eV

  energy without entropy =    -1012.02918592  energy(sigma->0) =    -1012.04439317
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2964
    SETDIJ:  cpu time      3.7257: real time      3.7271
     EDDAV:  cpu time     27.8647: real time     27.8848
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0829: real time      0.0829
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9558: real time     31.9939

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.1024908E+02  (-0.1033222E+02)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -14.5362670 magnetization       0.0060629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11290.73354829
  -exchange      EXHF   =      2083.38853105
  -V(xc)+E(xc)   XCENC  =      1533.20965954
  PAW double counting   =     63576.44582163   -62977.66080941
  entropy T*S    EENTRO =        -0.05545023
  eigenvalues    EBANDS =     -4686.36672613
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.81052415 eV

  energy without entropy =    -1001.75507392  energy(sigma->0) =    -1001.78279903
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2962
    SETDIJ:  cpu time      3.7224: real time      3.7237
     EDDAV:  cpu time     28.1766: real time     28.1958
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0795: real time      0.0800
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2605: real time     32.2981

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.5029682E+01  (-0.1662436E+02)
 number of electron     761.9999999 magnetization      -0.0000001
 augmentation part      -12.1480969 magnetization      -0.2780837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11299.32024650
  -exchange      EXHF   =      2069.20482811
  -V(xc)+E(xc)   XCENC  =      1532.79097221
  PAW double counting   =     63236.82523210   -62637.09501613
  entropy T*S    EENTRO =        -0.00241515
  eigenvalues    EBANDS =     -4669.20555876
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.84020642 eV

  energy without entropy =    -1006.83779127  energy(sigma->0) =    -1006.83899884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2952
    SETDIJ:  cpu time      3.8031: real time      3.8049
     EDDAV:  cpu time     26.8785: real time     26.8970
       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     31.0585: real time     31.0790

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.1696411E+02  (-0.1439322E+03)
 number of electron     761.9999998 magnetization       0.0000000
 augmentation part      -13.9357123 magnetization       0.0477927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11277.47197124
  -exchange      EXHF   =      2061.40762049
  -V(xc)+E(xc)   XCENC  =      1530.90490646
  PAW double counting   =     63123.69329819   -62538.34322765
  entropy T*S    EENTRO =        -0.01385685
  eigenvalues    EBANDS =     -4683.94308153
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1023.80431444 eV

  energy without entropy =    -1023.79045759  energy(sigma->0) =    -1023.79738601
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2943
    SETDIJ:  cpu time      3.7231: real time      3.7249
     EDDAV:  cpu time     27.2666: real time     27.2860
       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      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3505: real time     31.3870

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.8524435E+00  (-0.2535189E+02)
 number of electron     761.9999998 magnetization      -0.0000000
 augmentation part      -14.5769922 magnetization       0.0033169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11260.70956127
  -exchange      EXHF   =      2065.72173977
  -V(xc)+E(xc)   XCENC  =      1530.55165230
  PAW double counting   =     62972.92893725   -62382.05064277
  entropy T*S    EENTRO =        -0.05085067
  eigenvalues    EBANDS =     -4711.01003022
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1024.65675792 eV

  energy without entropy =    -1024.60590725  energy(sigma->0) =    -1024.63133258
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2946
    SETDIJ:  cpu time      3.7266: real time      3.7284
     EDDAV:  cpu time     27.9295: real time     27.9483
       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     32.0189: real time     32.0548

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.2157123E+02  (-0.1304965E+02)
 number of electron     761.9999998 magnetization       0.0000000
 augmentation part      -14.9055530 magnetization      -0.0117385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11286.20887006
  -exchange      EXHF   =      2074.21128901
  -V(xc)+E(xc)   XCENC  =      1532.45697267
  PAW double counting   =     62852.54582727   -62256.29246102
  entropy T*S    EENTRO =        -0.05836153
  eigenvalues    EBANDS =     -4679.70192570
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.08553168 eV

  energy without entropy =    -1003.02717014  energy(sigma->0) =    -1003.05635091
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2785: real time      0.2938
    SETDIJ:  cpu time      3.7190: real time      3.7210
     EDDAV:  cpu time     28.2832: real time     28.3047
       DOS:  cpu time      0.0016: 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     32.3624: real time     32.4012

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.7758411E+01  (-0.1869033E+02)
 number of electron     762.0000001 magnetization      -0.0000000
 augmentation part      -11.0808881 magnetization       0.0001904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11299.77473177
  -exchange      EXHF   =      2071.88549849
  -V(xc)+E(xc)   XCENC  =      1533.22756735
  PAW double counting   =     62751.10952499   -62151.79772980
  entropy T*S    EENTRO =        -0.02442602
  eigenvalues    EBANDS =     -4675.43164389
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.84394296 eV

  energy without entropy =    -1010.81951694  energy(sigma->0) =    -1010.83172995
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2939
    SETDIJ:  cpu time      3.8207: real time      3.8223
     EDDAV:  cpu time     27.2624: real time     27.2797
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4448: real time     31.4778

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.3800211E+02  (-0.2408379E+03)
 number of electron     762.0000000 magnetization       0.0000002
 augmentation part       -8.2300305 magnetization       0.3362759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11296.93256322
  -exchange      EXHF   =      2064.37580388
  -V(xc)+E(xc)   XCENC  =      1531.63510860
  PAW double counting   =     62863.65670232   -62288.39007361
  entropy T*S    EENTRO =        -0.06025288
  eigenvalues    EBANDS =     -4683.09277898
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.84605618 eV

  energy without entropy =    -1048.78580330  energy(sigma->0) =    -1048.81592974
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2943: real time      0.2944
    SETDIJ:  cpu time      3.8367: real time      3.8386
     EDDAV:  cpu time     27.2170: real time     27.2363
       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     31.4302: real time     31.4514

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.5357329E+02  (-0.3307267E+03)
 number of electron     761.9999999 magnetization       0.0000001
 augmentation part       -7.2466402 magnetization       0.2438111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11303.85110193
  -exchange      EXHF   =      2053.82595079
  -V(xc)+E(xc)   XCENC  =      1529.78367460
  PAW double counting   =     62910.70957253   -62348.28065189
  entropy T*S    EENTRO =        -0.04177595
  eigenvalues    EBANDS =     -4704.52701257
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1102.41934672 eV

  energy without entropy =    -1102.37757077  energy(sigma->0) =    -1102.39845874
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2962
    SETDIJ:  cpu time      3.7960: real time      3.7974
     EDDAV:  cpu time     27.3438: real time     27.3639
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0801: real time      0.0801
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5023: real time     31.5398

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.8683310E+02  (-0.1007300E+03)
 number of electron     761.9999998 magnetization       0.0000001
 augmentation part      -15.0350913 magnetization       0.0936005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11332.96071106
  -exchange      EXHF   =      2058.04619077
  -V(xc)+E(xc)   XCENC  =      1529.89015666
  PAW double counting   =     62865.21435383   -62296.33868908
  entropy T*S    EENTRO =        -0.00025273
  eigenvalues    EBANDS =     -4599.39928994
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.58624385 eV

  energy without entropy =    -1015.58599112  energy(sigma->0) =    -1015.58611749
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2957
    SETDIJ:  cpu time      3.7187: real time      3.7206
     EDDAV:  cpu time     27.8585: real time     27.8783
       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     31.9531: real time     31.9749

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.9817529E+01  (-0.3762424E+02)
 number of electron     762.0000001 magnetization       0.0000001
 augmentation part       -8.3156378 magnetization      -0.1253265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11321.87192710
  -exchange      EXHF   =      2077.94421597
  -V(xc)+E(xc)   XCENC  =      1533.22275613
  PAW double counting   =     62872.03301938   -62285.30391085
  entropy T*S    EENTRO =        -0.01234342
  eigenvalues    EBANDS =     -4661.37758058
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.40377278 eV

  energy without entropy =    -1025.39142936  energy(sigma->0) =    -1025.39760107
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2960
    SETDIJ:  cpu time      3.8095: real time      3.8115
     EDDAV:  cpu time     26.8921: real time     26.9100
       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     31.0621: real time     31.0977

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.1004068E+03  (-0.5152976E+03)
 number of electron     762.0000000 magnetization       0.0000001
 augmentation part       -1.6552648 magnetization       0.1022313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11327.55684923
  -exchange      EXHF   =      2060.16763495
  -V(xc)+E(xc)   XCENC  =      1532.15839394
  PAW double counting   =     63181.96467283   -62636.69603753
  entropy T*S    EENTRO =        -0.01682520
  eigenvalues    EBANDS =     -4695.79355743
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1125.81056996 eV

  energy without entropy =    -1125.79374476  energy(sigma->0) =    -1125.80215736
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2960
    SETDIJ:  cpu time      3.8486: real time      3.8504
     EDDAV:  cpu time     27.0784: real time     27.0960
       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     31.2882: real time     31.3238

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.9959239E-01  (-0.4752295E+03)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part       -5.5283255 magnetization       0.4679664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11332.92664228
  -exchange      EXHF   =      2034.96575315
  -V(xc)+E(xc)   XCENC  =      1527.12813877
  PAW double counting   =     63216.55878095   -62691.42731266
  entropy T*S    EENTRO =        -0.03466243
  eigenvalues    EBANDS =     -4639.93703077
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1125.71097757 eV

  energy without entropy =    -1125.67631514  energy(sigma->0) =    -1125.69364635
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2976
    SETDIJ:  cpu time      3.8280: real time      3.8295
     EDDAV:  cpu time     26.6534: real time     26.6704
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8443: real time     30.8785

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.9408234E+02  (-0.1875757E+03)
 number of electron     761.9999999 magnetization       0.0000001
 augmentation part      -15.0672711 magnetization       0.1310925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11340.93953387
  -exchange      EXHF   =      2054.57153387
  -V(xc)+E(xc)   XCENC  =      1527.59378460
  PAW double counting   =     63343.15519345   -62802.22006354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4573.75154868
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1031.62863648 eV

  energy without entropy =    -1031.62863648  energy(sigma->0) =    -1031.62863648
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2954
    SETDIJ:  cpu time      3.7207: real time      3.7220
     EDDAV:  cpu time     27.4758: real time     27.4947
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0799: real time      0.0799
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.5563: real time     31.5944

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.9945367E+01  (-0.3401266E+02)
 number of electron     762.0000001 magnetization       0.0000001
 augmentation part      -11.6052008 magnetization       0.1547949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11317.28315025
  -exchange      EXHF   =      2079.81119949
  -V(xc)+E(xc)   XCENC  =      1532.38089210
  PAW double counting   =     63286.97403089   -62714.05190508
  entropy T*S    EENTRO =        -0.03155694
  eigenvalues    EBANDS =     -4649.44477714
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.68326924 eV

  energy without entropy =    -1021.65171230  energy(sigma->0) =    -1021.66749077
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2957
    SETDIJ:  cpu time      3.8175: real time      3.8193
     EDDAV:  cpu time     27.5438: real time     27.5612
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0788
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7378: real time     31.7575

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.1051167E+01  (-0.1287584E+03)
 number of electron     762.0000000 magnetization       0.0000000
 augmentation part      -12.8534266 magnetization       0.2504672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11299.64688351
  -exchange      EXHF   =      2069.64082355
  -V(xc)+E(xc)   XCENC  =      1533.11522533
  PAW double counting   =     63095.20006859   -62525.62574624
  entropy T*S    EENTRO =        -0.03670410
  eigenvalues    EBANDS =     -4655.34321805
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1022.73443672 eV

  energy without entropy =    -1022.69773263  energy(sigma->0) =    -1022.71608468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2969
    SETDIJ:  cpu time      3.7307: real time      3.7325
     EDDAV:  cpu time     27.3612: real time     27.3793
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0879: real time      0.0879
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.4611: real time     31.4993

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.2763122E+01  (-0.3143692E+02)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part      -13.4284591 magnetization       0.0714468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11258.04469188
  -exchange      EXHF   =      2059.97140891
  -V(xc)+E(xc)   XCENC  =      1531.24061006
  PAW double counting   =     62952.38268477   -62374.13468052
  entropy T*S    EENTRO =        -0.01587410
  eigenvalues    EBANDS =     -4691.33276935
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.97131442 eV

  energy without entropy =    -1019.95544032  energy(sigma->0) =    -1019.96337737
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2959
    SETDIJ:  cpu time      3.7266: real time      3.7285
     EDDAV:  cpu time     27.1932: real time     27.2113
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0801: real time      0.0801
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2807: real time     31.3182

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.1739102E+02  (-0.1162139E+02)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part      -14.5072806 magnetization       0.0932206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11262.26573729
  -exchange      EXHF   =      2067.20068995
  -V(xc)+E(xc)   XCENC  =      1531.46731558
  PAW double counting   =     62868.78050728   -62282.40158951
  entropy T*S    EENTRO =        -0.05435589
  eigenvalues    EBANDS =     -4685.26912720
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.58029936 eV

  energy without entropy =    -1002.52594348  energy(sigma->0) =    -1002.55312142
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2969
    SETDIJ:  cpu time      3.7215: real time      3.7228
     EDDAV:  cpu time     28.1768: real time     28.1966
       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     32.2551: real time     32.2950

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.8395132E+01  (-0.2195596E+02)
 number of electron     762.0000002 magnetization       0.0000000
 augmentation part      -10.6550918 magnetization       0.0153717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11283.82077791
  -exchange      EXHF   =      2073.21879275
  -V(xc)+E(xc)   XCENC  =      1532.98661094
  PAW double counting   =     62800.10345980   -62206.89615396
  entropy T*S    EENTRO =        -0.00469702
  eigenvalues    EBANDS =     -4686.52466366
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.97543136 eV

  energy without entropy =    -1010.97073434  energy(sigma->0) =    -1010.97308285
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2774: real time      0.2957
    SETDIJ:  cpu time      3.8169: real time      3.8189
     EDDAV:  cpu time     27.1463: real time     27.1656
       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     31.3214: real time     31.3609

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.3587234E+02  (-0.2848648E+03)
 number of electron     762.0000000 magnetization       0.0000000
 augmentation part       -6.5099248 magnetization       0.0804315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11291.10982612
  -exchange      EXHF   =      2065.24368630
  -V(xc)+E(xc)   XCENC  =      1531.81744695
  PAW double counting   =     62890.62610931   -62321.42454145
  entropy T*S    EENTRO =        -0.01894368
  eigenvalues    EBANDS =     -4681.94370433
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1046.84777533 eV

  energy without entropy =    -1046.82883165  energy(sigma->0) =    -1046.83830349
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.8497: real time      3.8517
     EDDAV:  cpu time     26.8962: real time     26.9158
       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     31.1242: real time     31.1459

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.4374749E+02  (-0.3434466E+03)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part       -7.5201912 magnetization      -0.0874505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11305.27013726
  -exchange      EXHF   =      2049.77864534
  -V(xc)+E(xc)   XCENC  =      1529.10275856
  PAW double counting   =     62969.04836836   -62414.58691055
  entropy T*S    EENTRO =        -0.11783937
  eigenvalues    EBANDS =     -4678.51215170
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.59526894 eV

  energy without entropy =    -1090.47742956  energy(sigma->0) =    -1090.53634925
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2955
    SETDIJ:  cpu time      3.8070: real time      3.8090
     EDDAV:  cpu time     27.8518: real time     27.8723
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1073: real time      0.1073
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     32.0507: real time     32.0868

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.6959631E+02  (-0.1148104E+03)
 number of electron     761.9999998 magnetization       0.0000000
 augmentation part      -14.3703174 magnetization      -0.2820675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11330.07124768
  -exchange      EXHF   =      2058.52630897
  -V(xc)+E(xc)   XCENC  =      1529.39632823
  PAW double counting   =     62919.08471983   -62354.16675529
  entropy T*S    EENTRO =        -0.00273676
  eigenvalues    EBANDS =     -4603.72757205
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.99895705 eV

  energy without entropy =    -1020.99622029  energy(sigma->0) =    -1020.99758867
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2963: real time      0.2970
    SETDIJ:  cpu time      3.7285: real time      3.7297
     EDDAV:  cpu time     27.7414: real time     27.7600
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0801: real time      0.0801
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.8484: real time     31.8690

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.1126896E+02  (-0.2245045E+02)
 number of electron     761.9999998 magnetization       0.0000000
 augmentation part      -14.5522831 magnetization      -0.5287477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11329.04337744
  -exchange      EXHF   =      2078.80165566
  -V(xc)+E(xc)   XCENC  =      1533.52691804
  PAW double counting   =     62913.80621660   -62331.10436678
  entropy T*S    EENTRO =        -0.00000777
  eigenvalues    EBANDS =     -4635.67903438
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.72999836 eV

  energy without entropy =    -1009.72999060  energy(sigma->0) =    -1009.72999448
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2942
    SETDIJ:  cpu time      3.7291: real time      3.7309
     EDDAV:  cpu time     27.6624: real time     27.6820
       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     31.7524: real time     31.7903

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.4935816E+01  (-0.9580212E+01)
 number of electron     762.0000000 magnetization       0.0000001
 augmentation part      -13.0736728 magnetization      -0.1798168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11291.61682213
  -exchange      EXHF   =      2070.24189656
  -V(xc)+E(xc)   XCENC  =      1533.76010629
  PAW double counting   =     62773.76002790   -62184.17498776
  entropy T*S    EENTRO =        -0.01342968
  eigenvalues    EBANDS =     -4666.71297096
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.79418208 eV

  energy without entropy =    -1004.78075240  energy(sigma->0) =    -1004.78746724
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2938
    SETDIJ:  cpu time      3.7230: real time      3.7249
     EDDAV:  cpu time     27.6169: real time     27.6362
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0832: real time      0.0832
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7034: real time     31.7408

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.2711132E+01  (-0.5454411E+02)
 number of electron     762.0000000 magnetization       0.0000001
 augmentation part      -13.6646502 magnetization       0.4437134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11259.12688702
  -exchange      EXHF   =      2062.24231996
  -V(xc)+E(xc)   XCENC  =      1531.20543556
  PAW double counting   =     62745.25064533   -62159.76953899
  entropy T*S    EENTRO =        -0.04726438
  eigenvalues    EBANDS =     -4681.79975804
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.08304988 eV

  energy without entropy =    -1002.03578550  energy(sigma->0) =    -1002.05941769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2994
    SETDIJ:  cpu time      3.7226: real time      3.7245
     EDDAV:  cpu time     27.7758: real time     27.7952
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0770: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8585: real time     31.8991

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.1207048E+02  (-0.1450663E+02)
 number of electron     762.0000000 magnetization       0.0000002
 augmentation part      -14.2941929 magnetization       0.3649265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11258.67291973
  -exchange      EXHF   =      2063.97203316
  -V(xc)+E(xc)   XCENC  =      1531.24639525
  PAW double counting   =     62691.58946397   -62101.80909507
  entropy T*S    EENTRO =        -0.00003380
  eigenvalues    EBANDS =     -4700.44136663
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.15352516 eV

  energy without entropy =    -1014.15349136  energy(sigma->0) =    -1014.15350826
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2948: real time      0.2949
    SETDIJ:  cpu time      3.7245: real time      3.7263
     EDDAV:  cpu time     27.1225: real time     27.1414
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0804: real time      0.0805
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2247: real time     31.2455

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.1496490E+02  (-0.1350067E+02)
 number of electron     762.0000000 magnetization       0.0000002
 augmentation part      -13.9835974 magnetization       0.4920823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11269.01977689
  -exchange      EXHF   =      2074.07615769
  -V(xc)+E(xc)   XCENC  =      1532.52854988
  PAW double counting   =     62672.23301969   -62079.62569113
  entropy T*S    EENTRO =        -0.07314493
  eigenvalues    EBANDS =     -4689.26973263
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -999.18862063 eV

  energy without entropy =     -999.11547570  energy(sigma->0) =     -999.15204816
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2958
    SETDIJ:  cpu time      3.7271: real time      3.7288
     EDDAV:  cpu time     28.5194: real time     28.5383
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.6229: real time     32.6437

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.8896574E+01  (-0.1724007E+02)
 number of electron     762.0000000 magnetization       0.0000002
 augmentation part      -14.0858740 magnetization       0.6482014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11284.25728382
  -exchange      EXHF   =      2067.85194602
  -V(xc)+E(xc)   XCENC  =      1532.65275404
  PAW double counting   =     62635.21274833   -62040.55882298
  entropy T*S    EENTRO =        -0.01829047
  eigenvalues    EBANDS =     -4678.93024350
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.08519469 eV

  energy without entropy =    -1008.06690423  energy(sigma->0) =    -1008.07604946
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2773: real time      0.2952
    SETDIJ:  cpu time      3.7231: real time      3.7244
     EDDAV:  cpu time     26.7145: real time     26.7332
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.7967: real time     30.8346

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.7858653E+01  (-0.2222242E+02)
 number of electron     762.0000000 magnetization       0.0000002
 augmentation part      -14.3502752 magnetization       0.4013131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11283.45850235
  -exchange      EXHF   =      2069.53061444
  -V(xc)+E(xc)   XCENC  =      1532.56765396
  PAW double counting   =     62641.02809091   -62047.42651417
  entropy T*S    EENTRO =        -0.03694623
  eigenvalues    EBANDS =     -4672.39293614
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.22654189 eV

  energy without entropy =    -1000.18959566  energy(sigma->0) =    -1000.20806877
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2961
    SETDIJ:  cpu time      3.7166: real time      3.7181
     EDDAV:  cpu time     27.2520: real time     27.2715
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3455: real time     31.3671

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.5053056E+01  (-0.6959789E+01)
 number of electron     762.0000000 magnetization       0.0000002
 augmentation part      -15.0840768 magnetization       0.1852049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11281.37448592
  -exchange      EXHF   =      2067.69872783
  -V(xc)+E(xc)   XCENC  =      1532.85855096
  PAW double counting   =     62617.92598551   -62022.37776166
  entropy T*S    EENTRO =        -0.00000193
  eigenvalues    EBANDS =     -4679.97260996
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.27959748 eV

  energy without entropy =    -1005.27959555  energy(sigma->0) =    -1005.27959651
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2957
    SETDIJ:  cpu time      3.7491: real time      3.7511
     EDDAV:  cpu time     27.4707: real time     27.4901
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5812: real time     31.6183

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.3023382E+01  (-0.2829380E+01)
 number of electron     762.0000000 magnetization       0.0000001
 augmentation part      -15.4354760 magnetization       0.1437938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11285.08338061
  -exchange      EXHF   =      2072.69045196
  -V(xc)+E(xc)   XCENC  =      1532.95431931
  PAW double counting   =     62585.08999368   -61986.27869598
  entropy T*S    EENTRO =        -0.02650948
  eigenvalues    EBANDS =     -4681.56439193
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.25621536 eV

  energy without entropy =    -1002.22970588  energy(sigma->0) =    -1002.24296062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2952
    SETDIJ:  cpu time      3.7522: real time      3.7538
     EDDAV:  cpu time     27.6313: real time     27.6503
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7432: real time     31.7811

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1462147E+01  (-0.2662814E+01)
 number of electron     762.0000000 magnetization       0.0000004
 augmentation part      -14.8667102 magnetization       0.5783103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11282.13915561
  -exchange      EXHF   =      2071.67436059
  -V(xc)+E(xc)   XCENC  =      1533.03049962
  PAW double counting   =     62536.39612170   -61935.31363780
  entropy T*S    EENTRO =        -0.01905062
  eigenvalues    EBANDS =     -4687.30949824
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.71836267 eV

  energy without entropy =    -1003.69931204  energy(sigma->0) =    -1003.70883735
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2959
    SETDIJ:  cpu time      3.7180: real time      3.7199
     EDDAV:  cpu time     27.9079: real time     27.9286
       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     32.0021: real time     32.0248

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.2756161E+01  (-0.1063189E+02)
 number of electron     762.0000000 magnetization       0.0000001
 augmentation part      -14.8339306 magnetization       0.1218921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11272.42465543
  -exchange      EXHF   =      2070.16303369
  -V(xc)+E(xc)   XCENC  =      1532.37010810
  PAW double counting   =     62529.05502793   -61929.79864916
  entropy T*S    EENTRO =        -0.01409545
  eigenvalues    EBANDS =     -4690.27496942
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.96220204 eV

  energy without entropy =    -1000.94810659  energy(sigma->0) =    -1000.95515432
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2960
    SETDIJ:  cpu time      3.7273: real time      3.7291
     EDDAV:  cpu time     26.9535: real time     26.9710
       DOS:  cpu time      0.0014: real time      0.0013
    CHARGE:  cpu time      0.0799: real time      0.0799
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0428: real time     31.0784

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.4003681E+01  (-0.4387879E+01)
 number of electron     762.0000000 magnetization       0.0000001
 augmentation part      -15.2917307 magnetization       0.0354222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11272.44909608
  -exchange      EXHF   =      2069.45774922
  -V(xc)+E(xc)   XCENC  =      1532.23735701
  PAW double counting   =     62517.03744454   -61917.12847248
  entropy T*S    EENTRO =        -0.00107174
  eigenvalues    EBANDS =     -4694.08179141
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.96588325 eV

  energy without entropy =    -1004.96481151  energy(sigma->0) =    -1004.96534738
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2940: real time      0.2941
    SETDIJ:  cpu time      3.7284: real time      3.7303
     EDDAV:  cpu time     27.3963: real time     27.4168
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5006: real time     31.5231

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.1698337E+01  (-0.2615171E+01)
 number of electron     762.0000000 magnetization       0.0000001
 augmentation part      -15.7458523 magnetization       0.2153431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11279.75670275
  -exchange      EXHF   =      2072.03722599
  -V(xc)+E(xc)   XCENC  =      1532.44282231
  PAW double counting   =     62516.80902588   -61915.09069036
  entropy T*S    EENTRO =        -0.02615377
  eigenvalues    EBANDS =     -4689.64507107
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.26754608 eV

  energy without entropy =    -1003.24139230  energy(sigma->0) =    -1003.25446919
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2774: real time      0.2930
    SETDIJ:  cpu time      3.7274: real time      3.7292
     EDDAV:  cpu time     27.2736: real time     27.2919
       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     31.3604: real time     31.3961

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.1028931E+00  (-0.1509143E+01)
 number of electron     761.9999999 magnetization       0.0000001
 augmentation part      -15.6885368 magnetization       0.1244403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11279.75296665
  -exchange      EXHF   =      2072.77164564
  -V(xc)+E(xc)   XCENC  =      1532.81705313
  PAW double counting   =     62497.90372965   -61894.38134648
  entropy T*S    EENTRO =        -0.00000034
  eigenvalues    EBANDS =     -4692.69055182
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.37043917 eV

  energy without entropy =    -1003.37043883  energy(sigma->0) =    -1003.37043900
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2957
    SETDIJ:  cpu time      3.7247: real time      3.7266
     EDDAV:  cpu time     27.6281: real time     27.6479
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0803: real time      0.0803
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.7138: real time     31.7530

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.1209798E+01  (-0.7832169E+00)
 number of electron     761.9999999 magnetization       0.0000001
 augmentation part      -15.4639857 magnetization       0.1557211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11272.82061725
  -exchange      EXHF   =      2071.96722955
  -V(xc)+E(xc)   XCENC  =      1532.78833513
  PAW double counting   =     62485.72748469   -61881.88054477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.90452645
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.16064140 eV

  energy without entropy =    -1002.16064140  energy(sigma->0) =    -1002.16064140
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2963
    SETDIJ:  cpu time      3.7252: real time      3.7270
     EDDAV:  cpu time     27.1977: real time     27.2166
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     31.2039: real time     31.2413

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.2023358E+01  (-0.2718385E+01)
 number of electron     761.9999999 magnetization       0.0000001
 augmentation part      -15.4639857 magnetization       0.1557211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54534.15096030
  -Hartree energ DENC   =    -11266.00290491
  -exchange      EXHF   =      2070.19934591
  -V(xc)+E(xc)   XCENC  =      1532.18513384
  PAW double counting   =     62480.20260579   -61876.62016841
  entropy T*S    EENTRO =        -0.03308406
  eigenvalues    EBANDS =     -4704.07692518
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.18399932 eV

  energy without entropy =    -1004.15091527  energy(sigma->0) =    -1004.16745730
  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 -73.6973       2 -73.3220       3 -72.3567       4 -73.2755       5 -73.6201
       6 -73.5580       7 -73.6419       8 -73.2890       9 -70.8424      10 -73.0432
      11 -71.8137      12 -72.7057      13 -73.5718      14 -73.9050      15 -73.5301
      16 -73.7250      17 -68.7131      18 -72.9188      19 -73.9581      20 -73.5964
      21 -72.7705      22 -73.7028      23 -73.6075      24 -73.3891      25 -73.9520
      26 -74.3471      27 -74.2551      28 -73.8121      29 -74.0916      30 -73.6225
      31 -73.4332      32 -73.4974      33 -61.9655      34 -61.8946      35 -61.9734
      36 -60.9274      37 -61.6190      38 -60.9331      39 -60.7837      40 -62.4702
      41 -62.1456      42 -61.0053      43 -61.0604      44 -62.0356      45 -60.4799
      46 -59.3545      47 -61.1764      48 -61.5077      49 -61.1075      50 -61.4015
      51 -60.9909      52 -61.3978      53 -61.2042      54 -60.7941      55 -61.3853
      56 -61.4018      57 -61.0800      58 -61.5110      59 -61.1837      60 -62.1152
      61 -60.8558      62 -60.9473      63 -61.9466      64 -60.8514      65 -61.2035
      66 -60.8211      67 -61.3230      68 -61.9536      69 -60.7310      70 -61.5749
      71 -60.6117      72 -61.0879      73 -62.6237      74 -60.0739      75 -62.4286
      76 -60.7497      77 -61.9443      78 -61.6830      79 -61.6465      80 -61.0440
      81 -60.0919      82 -62.8866      83 -60.8576      84 -61.5438      85 -61.3640
      86 -61.6113      87 -60.9840      88 -61.1499      89 -61.4239      90 -62.1442
      91 -61.9203      92 -61.3482      93 -61.3840      94 -61.4765      95 -61.2572



 E-fermi :   8.0831     XC(G=0):  -9.3521     alpha+bet :-16.8580

 Fermi energy:         7.0800096377

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.0305      1.00000
      2     -30.9075      1.00000
      3     -30.7828      1.00000
      4     -30.6400      1.00000
      5     -30.6116      1.00000
      6     -30.5693      1.00000
      7     -30.5214      1.00000
      8     -30.5020      1.00000
      9     -30.4803      1.00000
     10     -30.4505      1.00000
     11     -30.3997      1.00000
     12     -30.3756      1.00000
     13     -30.3569      1.00000
     14     -30.3364      1.00000
     15     -30.3134      1.00000
     16     -30.2838      1.00000
     17     -30.2623      1.00000
     18     -30.2434      1.00000
     19     -30.2237      1.00000
     20     -30.1563      1.00000
     21     -30.0722      1.00000
     22     -30.0427      1.00000
     23     -29.9986      1.00000
     24     -29.9640      1.00000
     25     -29.9415      1.00000
     26     -29.7733      1.00000
     27     -29.7273      1.00000
     28     -29.5960      1.00000
     29     -29.3743      1.00000
     30     -29.2924      1.00000
     31     -28.9949      1.00000
     32     -27.4917      1.00000
     33     -17.6948      1.00000
     34     -16.7185      1.00000
     35     -16.6352      1.00000
     36     -16.5163      1.00000
     37     -16.3817      1.00000
     38     -16.3179      1.00000
     39     -16.2584      1.00000
     40     -16.1906      1.00000
     41     -16.1212      1.00000
     42     -16.0443      1.00000
     43     -15.9864      1.00000
     44     -15.9662      1.00000
     45     -15.8992      1.00000
     46     -15.8239      1.00000
     47     -15.7467      1.00000
     48     -15.7152      1.00000
     49     -15.6617      1.00000
     50     -15.5992      1.00000
     51     -15.5744      1.00000
     52     -15.5273      1.00000
     53     -15.4548      1.00000
     54     -15.3617      1.00000
     55     -15.3455      1.00000
     56     -15.2893      1.00000
     57     -15.2586      1.00000
     58     -15.2087      1.00000
     59     -15.1861      1.00000
     60     -15.1269      1.00000
     61     -15.1115      1.00000
     62     -15.0382      1.00000
     63     -15.0338      1.00000
     64     -14.9694      1.00000
     65     -14.9485      1.00000
     66     -14.9105      1.00000
     67     -14.8149      1.00000
     68     -14.7733      1.00000
     69     -14.6888      1.00000
     70     -14.6208      1.00000
     71     -14.5374      1.00000
     72     -14.5156      1.00000
     73     -14.5009      1.00000
     74     -14.4274      1.00000
     75     -14.3582      1.00000
     76     -14.3074      1.00000
     77     -14.2154      1.00000
     78     -14.0620      1.00000
     79     -14.0361      1.00000
     80     -13.8989      1.00000
     81     -13.8851      1.00000
     82     -13.6229      1.00000
     83     -13.4245      1.00000
     84     -13.3803      1.00000
     85     -13.2991      1.00000
     86     -13.2399      1.00000
     87     -13.1707      1.00000
     88     -13.1531      1.00000
     89     -13.1414      1.00000
     90     -12.9920      1.00000
     91     -12.9227      1.00000
     92     -12.8369      1.00000
     93     -12.6401      1.00000
     94     -12.5116      1.00000
     95     -12.3661      1.00000
     96     -12.3406      1.00000
     97     -12.2437      1.00000
     98     -12.2046      1.00000
     99     -12.1917      1.00000
    100     -12.1391      1.00000
    101     -12.0701      1.00000
    102     -12.0508      1.00000
    103     -12.0421      1.00000
    104     -11.9984      1.00000
    105     -11.9620      1.00000
    106     -11.9372      1.00000
    107     -11.9043      1.00000
    108     -11.8723      1.00000
    109     -11.8253      1.00000
    110     -11.8081      1.00000
    111     -11.7809      1.00000
    112     -11.7719      1.00000
    113     -11.7236      1.00000
    114     -11.6994      1.00000
    115     -11.6785      1.00000
    116     -11.6724      1.00000
    117     -11.6556      1.00000
    118     -11.6258      1.00000
    119     -11.6093      1.00000
    120     -11.5858      1.00000
    121     -11.5694      1.00000
    122     -11.5549      1.00000
    123     -11.5359      1.00000
    124     -11.5232      1.00000
    125     -11.5105      1.00000
    126     -11.4690      1.00000
    127     -11.4291      1.00000
    128     -11.4110      1.00000
    129     -11.3677      1.00000
    130     -11.3459      1.00000
    131     -11.2953      1.00000
    132     -11.2452      1.00000
    133     -11.2163      1.00000
    134     -11.1868      1.00000
    135     -11.1396      1.00000
    136     -11.1102      1.00000
    137     -11.0626      1.00000
    138     -10.9968      1.00000
    139     -10.8565      1.00000
    140     -10.8136      1.00000
    141     -10.7249      1.00000
    142     -10.6009      1.00000
    143     -10.4432      1.00000
    144     -10.2009      1.00000
    145     -10.0848      1.00000
    146     -10.0744      1.00000
    147     -10.0445      1.00000
    148     -10.0022      1.00000
    149      -9.9977      1.00000
    150      -9.9273      1.00000
    151      -9.8491      1.00000
    152      -9.8254      1.00000
    153      -9.8022      1.00000
    154      -9.7428      1.00000
    155      -9.7408      1.00000
    156      -9.6649      1.00000
    157      -9.5898      1.00000
    158      -9.5632      1.00000
    159      -9.5398      1.00000
    160      -9.4729      1.00000
    161      -9.4481      1.00000
    162      -9.4021      1.00000
    163      -9.3861      1.00000
    164      -9.3290      1.00000
    165      -9.2887      1.00000
    166      -9.2595      1.00000
    167      -9.2313      1.00000
    168      -9.2037      1.00000
    169      -9.1744      1.00000
    170      -9.1026      1.00000
    171      -9.0879      1.00000
    172      -8.9681      1.00000
    173      -8.9499      1.00000
    174      -8.9233      1.00000
    175      -8.8691      1.00000
    176      -8.8605      1.00000
    177      -8.7464      1.00000
    178      -8.6945      1.00000
    179      -8.6057      1.00000
    180      -8.5884      1.00000
    181      -8.4801      1.00000
    182      -8.4622      1.00000
    183      -8.4121      1.00000
    184      -8.3389      1.00000
    185      -8.2376      1.00000
    186      -8.0763      1.00000
    187      -7.9236      1.00000
    188      -7.8396      1.00000
    189      -7.4611      1.00000
    190      -7.4008      1.00000
    191      -7.3715      1.00000
    192      -0.1125      1.00000
    193      -0.0240      1.00000
    194       0.0579      1.00000
    195       0.0890      1.00000
    196       0.1045      1.00000
    197       0.1706      1.00000
    198       0.4114      1.00000
    199       0.4922      1.00000
    200       0.6285      1.00000
    201       0.6925      1.00000
    202       0.7349      1.00000
    203       0.7815      1.00000
    204       0.7980      1.00000
    205       0.8274      1.00000
    206       0.8454      1.00000
    207       0.8600      1.00000
    208       0.9040      1.00000
    209       0.9295      1.00000
    210       0.9624      1.00000
    211       0.9961      1.00000
    212       1.0197      1.00000
    213       1.0384      1.00000
    214       1.0713      1.00000
    215       1.0982      1.00000
    216       1.1210      1.00000
    217       1.1356      1.00000
    218       1.1732      1.00000
    219       1.1859      1.00000
    220       1.2085      1.00000
    221       1.2447      1.00000
    222       1.2524      1.00000
    223       1.2846      1.00000
    224       1.3145      1.00000
    225       1.3291      1.00000
    226       1.3708      1.00000
    227       1.3754      1.00000
    228       1.4125      1.00000
    229       1.4266      1.00000
    230       1.4422      1.00000
    231       1.4635      1.00000
    232       1.4781      1.00000
    233       1.4901      1.00000
    234       1.5256      1.00000
    235       1.5379      1.00000
    236       1.5721      1.00000
    237       1.5913      1.00000
    238       1.6194      1.00000
    239       1.6270      1.00000
    240       1.6518      1.00000
    241       1.6653      1.00000
    242       1.6807      1.00000
    243       1.7193      1.00000
    244       1.7671      1.00000
    245       1.7877      1.00000
    246       1.7895      1.00000
    247       1.8174      1.00000
    248       1.8561      1.00000
    249       1.8886      1.00000
    250       1.8961      1.00000
    251       1.9296      1.00000
    252       1.9502      1.00000
    253       1.9692      1.00000
    254       1.9959      1.00000
    255       2.0100      1.00000
    256       2.0475      1.00000
    257       2.0694      1.00000
    258       2.0826      1.00000
    259       2.1247      1.00000
    260       2.1522      1.00000
    261       2.1757      1.00000
    262       2.1850      1.00000
    263       2.2396      1.00000
    264       2.2734      1.00000
    265       2.3218      1.00000
    266       2.3390      1.00000
    267       2.3608      1.00000
    268       2.3790      1.00000
    269       2.4518      1.00000
    270       2.4565      1.00000
    271       2.4964      1.00000
    272       2.5380      1.00000
    273       2.5676      1.00000
    274       2.6065      1.00000
    275       2.6306      1.00000
    276       2.6499      1.00000
    277       2.6760      1.00000
    278       2.6916      1.00000
    279       2.7168      1.00000
    280       2.7270      1.00000
    281       2.7618      1.00000
    282       2.7828      1.00000
    283       2.8004      1.00000
    284       2.8651      1.00000
    285       2.8748      1.00000
    286       2.9032      1.00000
    287       2.9202      1.00000
    288       2.9345      1.00000
    289       2.9790      1.00000
    290       2.9942      1.00000
    291       3.0041      1.00000
    292       3.0194      1.00000
    293       3.0512      1.00000
    294       3.0761      1.00000
    295       3.0951      1.00000
    296       3.1426      1.00000
    297       3.1582      1.00000
    298       3.1767      1.00000
    299       3.1957      1.00000
    300       3.2136      1.00000
    301       3.2317      1.00000
    302       3.2422      1.00000
    303       3.2488      1.00000
    304       3.2745      1.00000
    305       3.2992      1.00000
    306       3.3048      1.00000
    307       3.3158      1.00000
    308       3.3474      1.00000
    309       3.3708      1.00000
    310       3.3924      1.00000
    311       3.4048      1.00000
    312       3.4168      1.00000
    313       3.4315      1.00000
    314       3.4532      1.00000
    315       3.4548      1.00000
    316       3.5104      1.00000
    317       3.5348      1.00000
    318       3.5613      1.00000
    319       3.5788      1.00000
    320       3.6006      1.00000
    321       3.6039      1.00000
    322       3.6143      1.00000
    323       3.6279      1.00000
    324       3.6465      1.00000
    325       3.6895      1.00000
    326       3.7043      1.00000
    327       3.7085      1.00000
    328       3.7270      1.00000
    329       3.7607      1.00000
    330       3.7698      1.00000
    331       3.7957      1.00000
    332       3.8125      1.00000
    333       3.8549      1.00000
    334       3.8673      1.00000
    335       3.8989      1.00000
    336       3.9143      1.00000
    337       3.9490      1.00000
    338       3.9808      1.00000
    339       3.9943      1.00000
    340       4.0222      1.00000
    341       4.0513      1.00000
    342       4.0644      1.00000
    343       4.0870      1.00000
    344       4.0966      1.00000
    345       4.1423      1.00000
    346       4.1583      1.00000
    347       4.1846      1.00000
    348       4.2055      1.00000
    349       4.2206      1.00000
    350       4.2574      1.00000
    351       4.2960      1.00000
    352       4.3137      1.00000
    353       4.3395      1.00000
    354       4.3552      1.00000
    355       4.4057      1.00000
    356       4.4234      1.00000
    357       4.4656      1.00000
    358       4.5422      1.00000
    359       4.5463      1.00000
    360       4.5536      1.00000
    361       4.6087      1.00000
    362       4.6120      1.00000
    363       4.6368      1.00000
    364       4.6692      1.00000
    365       4.6804      1.00000
    366       4.6895      1.00000
    367       4.7178      1.00000
    368       4.7566      1.00000
    369       4.7894      1.00000
    370       4.8394      1.00000
    371       4.9027      1.00000
    372       4.9404      1.00000
    373       4.9865      1.00000
    374       5.0235      1.00000
    375       5.0649      1.00000
    376       5.2078      1.00000
    377       5.3123      1.00000
    378       5.9352      1.00000
    379       6.1664      1.00000
    380       6.4643      1.00000
    381       6.8383      1.00000
    382       8.1147      0.00000
    383       8.1517      0.00000
    384       8.1758      0.00000
    385       8.2104      0.00000
    386       8.2430      0.00000
    387       8.2607      0.00000
    388       8.2729      0.00000
    389       8.2877      0.00000
    390       8.3103      0.00000
    391       8.3384      0.00000
    392       8.3624      0.00000
    393       8.3828      0.00000
    394       8.3975      0.00000
    395       8.4061      0.00000
    396       8.4415      0.00000
    397       8.4665      0.00000
    398       8.5003      0.00000
    399       8.5133      0.00000
    400       8.5337      0.00000
    401       8.5454      0.00000
    402       8.5580      0.00000
    403       8.5701      0.00000
    404       8.5741      0.00000
    405       8.5823      0.00000
    406       8.6050      0.00000
    407       8.6089      0.00000
    408       8.6193      0.00000
    409       8.6398      0.00000
    410       8.6453      0.00000
    411       8.6677      0.00000
    412       8.6836      0.00000
    413       8.6902      0.00000
    414       8.6923      0.00000
    415       8.7103      0.00000
    416       8.7132      0.00000
    417       8.7296      0.00000
    418       8.7372      0.00000
    419       8.7442      0.00000
    420       8.7552      0.00000
    421       8.7604      0.00000
    422       8.7758      0.00000
    423       8.7898      0.00000
    424       8.7937      0.00000
    425       8.7991      0.00000
    426       8.8087      0.00000
    427       8.8159      0.00000
    428       8.8270      0.00000
    429       8.8346      0.00000
    430       8.8392      0.00000
    431       8.8475      0.00000
    432       8.8519      0.00000
    433       8.8628      0.00000
    434       8.8638      0.00000
    435       8.8718      0.00000
    436       8.8802      0.00000
    437       8.8905      0.00000
    438       8.8995      0.00000
    439       8.9056      0.00000
    440       8.9105      0.00000
    441       8.9155      0.00000
    442       8.9264      0.00000
    443       8.9295      0.00000
    444       8.9394      0.00000
    445       8.9500      0.00000
    446       8.9590      0.00000
    447       8.9620      0.00000
    448       8.9743      0.00000
    449       8.9788      0.00000
    450       8.9857      0.00000
    451       8.9946      0.00000
    452       9.0029      0.00000
    453       9.0073      0.00000
    454       9.0171      0.00000
    455       9.0269      0.00000
    456       9.0274      0.00000
    457       9.0417      0.00000
    458       9.0532      0.00000
    459       9.0612      0.00000
    460       9.0753      0.00000
    461       9.0900      0.00000
    462       9.0959      0.00000
    463       9.1153      0.00000
    464       9.1587      0.00000
 Fermi energy:         8.0830885319

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.0323      1.00000
      2     -30.9067      1.00000
      3     -30.7887      1.00000
      4     -30.6426      1.00000
      5     -30.6144      1.00000
      6     -30.5710      1.00000
      7     -30.5209      1.00000
      8     -30.5017      1.00000
      9     -30.4743      1.00000
     10     -30.4491      1.00000
     11     -30.3983      1.00000
     12     -30.3757      1.00000
     13     -30.3547      1.00000
     14     -30.3367      1.00000
     15     -30.3125      1.00000
     16     -30.2841      1.00000
     17     -30.2616      1.00000
     18     -30.2410      1.00000
     19     -30.2249      1.00000
     20     -30.1570      1.00000
     21     -30.0696      1.00000
     22     -30.0436      1.00000
     23     -29.9996      1.00000
     24     -29.9648      1.00000
     25     -29.9423      1.00000
     26     -29.7727      1.00000
     27     -29.7207      1.00000
     28     -29.5907      1.00000
     29     -29.2878      1.00000
     30     -28.9972      1.00000
     31     -28.9136      1.00000
     32     -27.8878      1.00000
     33     -17.6919      1.00000
     34     -16.7152      1.00000
     35     -16.6349      1.00000
     36     -16.5162      1.00000
     37     -16.3813      1.00000
     38     -16.3183      1.00000
     39     -16.2524      1.00000
     40     -16.1913      1.00000
     41     -16.1210      1.00000
     42     -16.0441      1.00000
     43     -15.9865      1.00000
     44     -15.9633      1.00000
     45     -15.9093      1.00000
     46     -15.8252      1.00000
     47     -15.7498      1.00000
     48     -15.7135      1.00000
     49     -15.6619      1.00000
     50     -15.6020      1.00000
     51     -15.5742      1.00000
     52     -15.5263      1.00000
     53     -15.4548      1.00000
     54     -15.3626      1.00000
     55     -15.3473      1.00000
     56     -15.2917      1.00000
     57     -15.2609      1.00000
     58     -15.2104      1.00000
     59     -15.1877      1.00000
     60     -15.1287      1.00000
     61     -15.1141      1.00000
     62     -15.0382      1.00000
     63     -15.0335      1.00000
     64     -14.9698      1.00000
     65     -14.9500      1.00000
     66     -14.9123      1.00000
     67     -14.8133      1.00000
     68     -14.7736      1.00000
     69     -14.6897      1.00000
     70     -14.6208      1.00000
     71     -14.5364      1.00000
     72     -14.5144      1.00000
     73     -14.5002      1.00000
     74     -14.4274      1.00000
     75     -14.3599      1.00000
     76     -14.3080      1.00000
     77     -14.2178      1.00000
     78     -14.0646      1.00000
     79     -14.0322      1.00000
     80     -13.8979      1.00000
     81     -13.8899      1.00000
     82     -13.6167      1.00000
     83     -13.4218      1.00000
     84     -13.3807      1.00000
     85     -13.2981      1.00000
     86     -13.2389      1.00000
     87     -13.1704      1.00000
     88     -13.1532      1.00000
     89     -13.1426      1.00000
     90     -12.9850      1.00000
     91     -12.9211      1.00000
     92     -12.8393      1.00000
     93     -12.6724      1.00000
     94     -12.5156      1.00000
     95     -12.3684      1.00000
     96     -12.3443      1.00000
     97     -12.2445      1.00000
     98     -12.2075      1.00000
     99     -12.1942      1.00000
    100     -12.1417      1.00000
    101     -12.0672      1.00000
    102     -12.0511      1.00000
    103     -12.0420      1.00000
    104     -12.0026      1.00000
    105     -11.9629      1.00000
    106     -11.9361      1.00000
    107     -11.9038      1.00000
    108     -11.8732      1.00000
    109     -11.8290      1.00000
    110     -11.8073      1.00000
    111     -11.7832      1.00000
    112     -11.7716      1.00000
    113     -11.7212      1.00000
    114     -11.6987      1.00000
    115     -11.6771      1.00000
    116     -11.6744      1.00000
    117     -11.6545      1.00000
    118     -11.6219      1.00000
    119     -11.6049      1.00000
    120     -11.5876      1.00000
    121     -11.5701      1.00000
    122     -11.5550      1.00000
    123     -11.5320      1.00000
    124     -11.5217      1.00000
    125     -11.5002      1.00000
    126     -11.4661      1.00000
    127     -11.4233      1.00000
    128     -11.4110      1.00000
    129     -11.3634      1.00000
    130     -11.3431      1.00000
    131     -11.2869      1.00000
    132     -11.2360      1.00000
    133     -11.2164      1.00000
    134     -11.1618      1.00000
    135     -11.1217      1.00000
    136     -11.0651      1.00000
    137     -11.0004      1.00000
    138     -10.9058      1.00000
    139     -10.8021      1.00000
    140     -10.7868      1.00000
    141     -10.7414      1.00000
    142     -10.6157      1.00000
    143     -10.4208      1.00000
    144     -10.1779      1.00000
    145     -10.0821      1.00000
    146     -10.0631      1.00000
    147     -10.0411      1.00000
    148      -9.9984      1.00000
    149      -9.9946      1.00000
    150      -9.9327      1.00000
    151      -9.8418      1.00000
    152      -9.8091      1.00000
    153      -9.8003      1.00000
    154      -9.7545      1.00000
    155      -9.7323      1.00000
    156      -9.6686      1.00000
    157      -9.5775      1.00000
    158      -9.5572      1.00000
    159      -9.5506      1.00000
    160      -9.4736      1.00000
    161      -9.4479      1.00000
    162      -9.4047      1.00000
    163      -9.3938      1.00000
    164      -9.3304      1.00000
    165      -9.2935      1.00000
    166      -9.2477      1.00000
    167      -9.2210      1.00000
    168      -9.2049      1.00000
    169      -9.1756      1.00000
    170      -9.1080      1.00000
    171      -9.0952      1.00000
    172      -8.9654      1.00000
    173      -8.9543      1.00000
    174      -8.9137      1.00000
    175      -8.8755      1.00000
    176      -8.8555      1.00000
    177      -8.7824      1.00000
    178      -8.7059      1.00000
    179      -8.6320      1.00000
    180      -8.6054      1.00000
    181      -8.5377      1.00000
    182      -8.4920      1.00000
    183      -8.4375      1.00000
    184      -8.4061      1.00000
    185      -8.3631      1.00000
    186      -8.1087      1.00000
    187      -7.9518      1.00000
    188      -7.8652      1.00000
    189      -7.4701      1.00000
    190      -7.4171      1.00000
    191      -7.3803      1.00000
    192      -0.1122      1.00000
    193      -0.0236      1.00000
    194       0.0589      1.00000
    195       0.0894      1.00000
    196       0.1043      1.00000
    197       0.1688      1.00000
    198       0.4131      1.00000
    199       0.4937      1.00000
    200       0.6301      1.00000
    201       0.6930      1.00000
    202       0.7351      1.00000
    203       0.7822      1.00000
    204       0.7997      1.00000
    205       0.8271      1.00000
    206       0.8469      1.00000
    207       0.8605      1.00000
    208       0.9047      1.00000
    209       0.9284      1.00000
    210       0.9616      1.00000
    211       0.9962      1.00000
    212       1.0193      1.00000
    213       1.0380      1.00000
    214       1.0721      1.00000
    215       1.0983      1.00000
    216       1.1188      1.00000
    217       1.1341      1.00000
    218       1.1715      1.00000
    219       1.1852      1.00000
    220       1.2093      1.00000
    221       1.2423      1.00000
    222       1.2507      1.00000
    223       1.2835      1.00000
    224       1.3136      1.00000
    225       1.3257      1.00000
    226       1.3694      1.00000
    227       1.3746      1.00000
    228       1.4118      1.00000
    229       1.4259      1.00000
    230       1.4414      1.00000
    231       1.4633      1.00000
    232       1.4791      1.00000
    233       1.4884      1.00000
    234       1.5232      1.00000
    235       1.5375      1.00000
    236       1.5709      1.00000
    237       1.5897      1.00000
    238       1.6191      1.00000
    239       1.6260      1.00000
    240       1.6498      1.00000
    241       1.6637      1.00000
    242       1.6756      1.00000
    243       1.7176      1.00000
    244       1.7630      1.00000
    245       1.7813      1.00000
    246       1.7880      1.00000
    247       1.8161      1.00000
    248       1.8514      1.00000
    249       1.8864      1.00000
    250       1.8951      1.00000
    251       1.9283      1.00000
    252       1.9457      1.00000
    253       1.9657      1.00000
    254       1.9940      1.00000
    255       2.0079      1.00000
    256       2.0471      1.00000
    257       2.0700      1.00000
    258       2.0824      1.00000
    259       2.1224      1.00000
    260       2.1519      1.00000
    261       2.1737      1.00000
    262       2.1835      1.00000
    263       2.2388      1.00000
    264       2.2713      1.00000
    265       2.3211      1.00000
    266       2.3344      1.00000
    267       2.3578      1.00000
    268       2.3783      1.00000
    269       2.4503      1.00000
    270       2.4555      1.00000
    271       2.4943      1.00000
    272       2.5374      1.00000
    273       2.5636      1.00000
    274       2.6037      1.00000
    275       2.6301      1.00000
    276       2.6475      1.00000
    277       2.6727      1.00000
    278       2.6877      1.00000
    279       2.7139      1.00000
    280       2.7240      1.00000
    281       2.7607      1.00000
    282       2.7799      1.00000
    283       2.7995      1.00000
    284       2.8650      1.00000
    285       2.8722      1.00000
    286       2.8990      1.00000
    287       2.9115      1.00000
    288       2.9340      1.00000
    289       2.9771      1.00000
    290       2.9922      1.00000
    291       3.0041      1.00000
    292       3.0173      1.00000
    293       3.0500      1.00000
    294       3.0736      1.00000
    295       3.0954      1.00000
    296       3.1411      1.00000
    297       3.1572      1.00000
    298       3.1761      1.00000
    299       3.1954      1.00000
    300       3.2131      1.00000
    301       3.2313      1.00000
    302       3.2416      1.00000
    303       3.2488      1.00000
    304       3.2724      1.00000
    305       3.2929      1.00000
    306       3.3007      1.00000
    307       3.3110      1.00000
    308       3.3389      1.00000
    309       3.3691      1.00000
    310       3.3902      1.00000
    311       3.4032      1.00000
    312       3.4105      1.00000
    313       3.4300      1.00000
    314       3.4526      1.00000
    315       3.4532      1.00000
    316       3.5077      1.00000
    317       3.5311      1.00000
    318       3.5619      1.00000
    319       3.5718      1.00000
    320       3.5970      1.00000
    321       3.6022      1.00000
    322       3.6095      1.00000
    323       3.6282      1.00000
    324       3.6466      1.00000
    325       3.6829      1.00000
    326       3.7032      1.00000
    327       3.7052      1.00000
    328       3.7252      1.00000
    329       3.7564      1.00000
    330       3.7679      1.00000
    331       3.7938      1.00000
    332       3.8116      1.00000
    333       3.8516      1.00000
    334       3.8661      1.00000
    335       3.8955      1.00000
    336       3.9049      1.00000
    337       3.9419      1.00000
    338       3.9790      1.00000
    339       3.9894      1.00000
    340       4.0174      1.00000
    341       4.0447      1.00000
    342       4.0627      1.00000
    343       4.0848      1.00000
    344       4.0942      1.00000
    345       4.1374      1.00000
    346       4.1519      1.00000
    347       4.1845      1.00000
    348       4.2031      1.00000
    349       4.2196      1.00000
    350       4.2551      1.00000
    351       4.2922      1.00000
    352       4.3081      1.00000
    353       4.3293      1.00000
    354       4.3527      1.00000
    355       4.4028      1.00000
    356       4.4205      1.00000
    357       4.4632      1.00000
    358       4.5371      1.00000
    359       4.5401      1.00000
    360       4.5519      1.00000
    361       4.6067      1.00000
    362       4.6072      1.00000
    363       4.6346      1.00000
    364       4.6672      1.00000
    365       4.6781      1.00000
    366       4.6869      1.00000
    367       4.7143      1.00000
    368       4.7535      1.00000
    369       4.7870      1.00000
    370       4.8372      1.00000
    371       4.8913      1.00000
    372       4.9269      1.00000
    373       4.9678      1.00000
    374       5.0131      1.00000
    375       5.0592      1.00000
    376       5.1944      1.00000
    377       5.3063      1.00000
    378       5.8700      1.00000
    379       6.1041      1.00000
    380       6.6158      1.00000
    381       8.0768      0.57086
    382       8.0973      0.34388
    383       8.1358      0.06788
    384       8.1584      0.01658
    385       8.1948      0.00079
    386       8.2371      0.00001
    387       8.2492      0.00000
    388       8.2700      0.00000
    389       8.2826      0.00000
    390       8.3196      0.00000
    391       8.3321      0.00000
    392       8.3518      0.00000
    393       8.3941      0.00000
    394       8.3970      0.00000
    395       8.4032      0.00000
    396       8.4194      0.00000
    397       8.4417      0.00000
    398       8.4857      0.00000
    399       8.5216      0.00000
    400       8.5285      0.00000
    401       8.5397      0.00000
    402       8.5558      0.00000
    403       8.5681      0.00000
    404       8.5893      0.00000
    405       8.5897      0.00000
    406       8.6025      0.00000
    407       8.6171      0.00000
    408       8.6349      0.00000
    409       8.6446      0.00000
    410       8.6581      0.00000
    411       8.6668      0.00000
    412       8.6974      0.00000
    413       8.7021      0.00000
    414       8.7075      0.00000
    415       8.7259      0.00000
    416       8.7346      0.00000
    417       8.7363      0.00000
    418       8.7476      0.00000
    419       8.7514      0.00000
    420       8.7554      0.00000
    421       8.7729      0.00000
    422       8.7834      0.00000
    423       8.7889      0.00000
    424       8.7925      0.00000
    425       8.8011      0.00000
    426       8.8146      0.00000
    427       8.8200      0.00000
    428       8.8228      0.00000
    429       8.8349      0.00000
    430       8.8456      0.00000
    431       8.8529      0.00000
    432       8.8602      0.00000
    433       8.8652      0.00000
    434       8.8668      0.00000
    435       8.8754      0.00000
    436       8.8806      0.00000
    437       8.8933      0.00000
    438       8.8959      0.00000
    439       8.9056      0.00000
    440       8.9083      0.00000
    441       8.9243      0.00000
    442       8.9311      0.00000
    443       8.9365      0.00000
    444       8.9403      0.00000
    445       8.9448      0.00000
    446       8.9505      0.00000
    447       8.9592      0.00000
    448       8.9681      0.00000
    449       8.9746      0.00000
    450       8.9823      0.00000
    451       8.9909      0.00000
    452       9.0038      0.00000
    453       9.0112      0.00000
    454       9.0131      0.00000
    455       9.0185      0.00000
    456       9.0288      0.00000
    457       9.0335      0.00000
    458       9.0527      0.00000
    459       9.0658      0.00000
    460       9.0735      0.00000
    461       9.0881      0.00000
    462       9.0980      0.00000
    463       9.1124      0.00000
    464       9.1620      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
 21.785 -16.351  -0.027  -0.008   0.002   0.020   0.004  -0.007
-16.351   8.089   0.012   0.004   0.001  -0.010  -0.003   0.001
 -0.027   0.012  10.621  -0.004   0.000  -5.329   0.003  -0.001
 -0.008   0.004  -0.004  10.620   0.015   0.003  -5.327  -0.016
  0.002   0.001   0.000   0.015  10.622  -0.001  -0.016  -5.330
  0.020  -0.010  -5.329   0.003  -0.001  14.051  -0.002   0.001
  0.004  -0.003   0.003  -5.327  -0.016  -0.002  14.050   0.014
 -0.007   0.001  -0.001  -0.016  -5.330   0.001   0.014  14.052
  0.000  -0.000  -0.001  -0.001  -0.008  -0.002  -0.000   0.005
 -0.002   0.001  -0.002  -0.008  -0.001   0.001   0.005  -0.000
 -0.001   0.000   0.004  -0.003  -0.000  -0.003   0.001   0.001
  0.009  -0.003  -0.001  -0.002  -0.002  -0.000  -0.002   0.001
  0.000  -0.000   0.008  -0.000   0.001  -0.005   0.000  -0.002
 -0.001   0.000   0.002   0.002   0.015   0.003  -0.000  -0.010
  0.004  -0.002   0.005   0.016   0.002  -0.002  -0.010  -0.000
  0.001  -0.001  -0.009   0.005   0.001   0.006  -0.003  -0.002
 -0.019   0.007   0.002   0.002   0.005  -0.000   0.004  -0.002
 -0.001   0.000  -0.016   0.000  -0.002   0.011  -0.000   0.004
 -0.003   0.002   0.011  -0.000  -0.001  -0.003   0.000  -0.000
 -0.009   0.005   0.004   0.002  -0.000   0.001  -0.001  -0.001
 -0.003   0.001   0.008   0.001   0.000  -0.003  -0.002  -0.000
  0.001  -0.001   0.001  -0.014  -0.002   0.001   0.003  -0.002
  0.003  -0.001   0.000  -0.000   0.009  -0.000   0.004  -0.003
 -0.000   0.000  -0.000   0.000  -0.001   0.001   0.000   0.004
 -0.004   0.001  -0.003  -0.002  -0.011   0.001   0.001   0.003
 -0.003   0.002   0.011  -0.000  -0.001  -0.003   0.000  -0.000
 -0.009   0.005   0.004   0.002  -0.000   0.001  -0.001  -0.001
 -0.003   0.001   0.008   0.001   0.000  -0.003  -0.002  -0.000
  0.001  -0.001   0.001  -0.014  -0.002   0.001   0.003  -0.002
  0.003  -0.001   0.000   0.000   0.009  -0.000   0.004  -0.003
 -0.000   0.000  -0.000   0.000  -0.001   0.001   0.000   0.004
 -0.004   0.001  -0.003  -0.002  -0.011   0.001   0.001   0.003
 pseudopotential strength for first ion, spin component:           2
 21.784 -16.351  -0.027  -0.008   0.002   0.020   0.004  -0.007
-16.351   8.089   0.012   0.004   0.001  -0.010  -0.003   0.001
 -0.027   0.012  10.621  -0.003   0.000  -5.328   0.003  -0.001
 -0.008   0.004  -0.003  10.619   0.015   0.003  -5.327  -0.016
  0.002   0.001   0.000   0.015  10.622  -0.001  -0.016  -5.330
  0.020  -0.010  -5.328   0.003  -0.001  14.051  -0.002   0.001
  0.004  -0.003   0.003  -5.327  -0.016  -0.002  14.050   0.014
 -0.007   0.001  -0.001  -0.016  -5.330   0.001   0.014  14.052
  0.000  -0.000  -0.001  -0.001  -0.008  -0.002  -0.000   0.005
 -0.002   0.001  -0.002  -0.008  -0.001   0.001   0.005  -0.000
 -0.001   0.000   0.004  -0.003  -0.000  -0.003   0.001   0.001
  0.009  -0.003  -0.001  -0.002  -0.002  -0.000  -0.002   0.001
  0.000  -0.000   0.008  -0.000   0.001  -0.005   0.000  -0.002
 -0.001   0.000   0.002   0.002   0.015   0.003  -0.000  -0.010
  0.004  -0.002   0.005   0.016   0.002  -0.002  -0.010  -0.000
  0.001  -0.001  -0.009   0.005   0.001   0.006  -0.003  -0.002
 -0.019   0.007   0.002   0.002   0.005  -0.000   0.004  -0.002
 -0.001   0.000  -0.016   0.000  -0.002   0.011  -0.000   0.004
 -0.003   0.002   0.011  -0.000  -0.001  -0.003   0.000  -0.000
 -0.009   0.005   0.004   0.002  -0.000   0.002  -0.001  -0.001
 -0.003   0.001   0.008   0.001   0.000  -0.003  -0.002  -0.000
  0.001  -0.001   0.001  -0.014  -0.002   0.001   0.003  -0.002
  0.003  -0.001   0.000   0.000   0.009  -0.000   0.004  -0.003
 -0.000   0.000  -0.000   0.000  -0.001   0.001   0.000   0.004
 -0.004   0.001  -0.003  -0.002  -0.011   0.001   0.001   0.003
 -0.003   0.002   0.011  -0.000  -0.001  -0.003   0.000  -0.000
 -0.009   0.005   0.004   0.002  -0.000   0.001  -0.001  -0.001
 -0.003   0.001   0.008   0.001   0.000  -0.003  -0.002  -0.000
  0.001  -0.001   0.001  -0.014  -0.002   0.001   0.003  -0.002
  0.003  -0.001   0.000   0.000   0.008  -0.000   0.004  -0.003
 -0.000   0.000  -0.000   0.000  -0.001   0.001   0.000   0.004
 -0.004   0.001  -0.003  -0.002  -0.011   0.001   0.001   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.907  -0.294  -0.003  -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
 -0.294   0.935  -0.016  -0.003   0.013   0.008   0.001  -0.008  -0.001  -0.031  -0.008   0.108   0.005  -0.002  -0.007  -0.002
 -0.003  -0.016   2.059  -0.001  -0.000  -0.081   0.001   0.000   0.012  -0.005  -0.005  -0.032  -0.012   0.002  -0.000  -0.001
 -0.001  -0.003  -0.001   2.058   0.002   0.001  -0.081  -0.003  -0.033  -0.014   0.007   0.008  -0.003  -0.001   0.000   0.001
  0.000   0.013  -0.000   0.002   2.060  -0.000  -0.003  -0.082  -0.019  -0.032   0.001  -0.004  -0.007  -0.000  -0.001  -0.000
  0.000   0.008  -0.081   0.001  -0.000   0.018  -0.001  -0.000  -0.010   0.002   0.002   0.019   0.004  -0.003   0.000   0.000
  0.000   0.001   0.001  -0.081  -0.003  -0.001   0.018   0.002   0.020   0.011  -0.003  -0.008   0.001   0.004   0.002  -0.001
 -0.000  -0.008   0.000  -0.003  -0.082  -0.000   0.002   0.019   0.012   0.019   0.001   0.002   0.001   0.002   0.003   0.000
  0.000  -0.001   0.012  -0.033  -0.019  -0.010   0.020   0.012   0.783   0.102   0.004  -0.034  -0.044   0.154   0.020   0.001
  0.001  -0.031  -0.005  -0.014  -0.032   0.002   0.011   0.019   0.102   0.777   0.017   0.003   0.009   0.020   0.152   0.004
  0.001  -0.008  -0.005   0.007   0.001   0.002  -0.003   0.001   0.004   0.017   0.285  -0.004   0.001   0.001   0.004   0.050
 -0.001   0.108  -0.032   0.008  -0.004   0.019  -0.008   0.002  -0.034   0.003  -0.004   0.783   0.005  -0.008  -0.001  -0.001
 -0.001   0.005  -0.012  -0.003  -0.007   0.004   0.001   0.001  -0.044   0.009   0.001   0.005   0.294  -0.010   0.002  -0.000
  0.000  -0.002   0.002  -0.001  -0.000  -0.003   0.004   0.002   0.154   0.020   0.001  -0.008  -0.010   0.032   0.004   0.000
 -0.000  -0.007  -0.000   0.000  -0.001   0.000   0.002   0.003   0.020   0.152   0.004  -0.001   0.002   0.004   0.032   0.001
  0.000  -0.002  -0.001   0.001  -0.000   0.000  -0.001   0.000   0.001   0.004   0.050  -0.001  -0.000   0.000   0.001   0.009
  0.003   0.018  -0.001   0.001  -0.000   0.004  -0.002   0.000  -0.008  -0.001  -0.001   0.154   0.001  -0.002  -0.001  -0.000
 -0.000   0.002  -0.002  -0.000   0.000   0.001   0.000  -0.000  -0.010   0.002  -0.000   0.001   0.052  -0.002   0.000  -0.000
  0.005  -0.245   0.251  -0.001  -0.048  -0.164   0.009   0.035   0.148  -0.037   0.038  -0.300  -0.140   0.038  -0.006   0.007
  0.001  -0.738   0.070   0.005  -0.018  -0.072   0.004   0.027  -0.047   0.409  -0.044  -0.449   0.068  -0.007   0.097  -0.007
 -0.002  -0.169   0.175   0.003   0.003  -0.119  -0.002   0.000   0.057   0.066  -0.135  -0.298  -0.008   0.014   0.016  -0.022
 -0.007   0.066   0.029  -0.319  -0.048  -0.026   0.208   0.044   0.424   0.100  -0.040  -0.217   0.030   0.084   0.020  -0.006
  0.006   0.093   0.004   0.049   0.180  -0.000  -0.027  -0.122  -0.130  -0.301   0.081   0.068   0.000  -0.026  -0.060   0.017
 -0.001  -0.032   0.020   0.016   0.021  -0.008  -0.007  -0.006   0.059  -0.118  -0.002   0.019  -0.034   0.013  -0.026   0.001
  0.000  -0.187  -0.053  -0.023  -0.230   0.027   0.029   0.155   0.020   0.401   0.055  -0.020   0.130   0.001   0.080   0.013
 -0.007   0.272  -0.316   0.005   0.059   0.187  -0.011  -0.039  -0.151   0.045  -0.040   0.334   0.158  -0.040   0.007  -0.008
 -0.005   0.817  -0.102  -0.009   0.026   0.084  -0.003  -0.030   0.058  -0.424   0.050   0.498  -0.074   0.008  -0.102   0.008
  0.002   0.189  -0.222  -0.004  -0.005   0.135   0.003   0.001  -0.058  -0.068   0.153   0.330   0.009  -0.015  -0.017   0.025
  0.007  -0.077  -0.038   0.402   0.072   0.029  -0.236  -0.053  -0.472  -0.117   0.048   0.230  -0.032  -0.092  -0.022   0.007
 -0.006  -0.097  -0.005  -0.064  -0.228   0.001   0.032   0.138   0.149   0.334  -0.084  -0.075   0.002   0.028   0.066  -0.017
  0.001   0.033  -0.023  -0.018  -0.026   0.009   0.007   0.007  -0.062   0.129   0.004  -0.018   0.039  -0.014   0.028  -0.001
 -0.001   0.196   0.066   0.037   0.292  -0.031  -0.035  -0.176  -0.028  -0.445  -0.057   0.019  -0.140  -0.002  -0.087  -0.014
 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
 -0.001  -0.001  -0.001  -0.000   0.001   0.000   0.000   0.000   0.001  -0.001  -0.001   0.000  -0.001   0.000  -0.000  -0.000
 -0.000   0.002  -0.000  -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
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.001   0.001   0.000  -0.000   0.000  -0.000
 -0.000   0.002  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000  -0.000  -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
 -0.001   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  -0.001   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
  0.001   0.001   0.001   0.000  -0.001  -0.000  -0.000  -0.000  -0.001   0.001   0.000  -0.001   0.001  -0.000   0.000   0.000
  0.000  -0.002   0.000   0.000   0.001   0.000   0.000  -0.000   0.001  -0.001   0.001  -0.001   0.001  -0.000  -0.000   0.000
  0.000   0.000  -0.001  -0.001   0.000  -0.000   0.000  -0.000   0.002  -0.000   0.001  -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   0.001  -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  -0.001  -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  -0.001  -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  -0.000   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     -33.04     11.17
 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    -0.775
 species Ce NT=   1 L=   3     0.971     0.977
 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   5.845   0.978   0.803   9.662
    2        2.035   5.839   0.989   0.795   9.658
    3        2.049   5.844   1.091   0.870   9.853
    4        2.039   5.849   1.028   0.822   9.738
    5        2.041   5.855   1.029   0.828   9.753
    6        2.038   5.840   1.014   0.809   9.701
    7        2.032   5.839   0.940   0.794   9.604
    8        2.043   5.852   1.049   0.836   9.780
    9        2.082   5.755   0.702   1.175   9.713
   10        2.050   5.840   1.098   0.890   9.877
   11        2.068   5.857   1.272   0.974  10.171
   12        2.051   5.847   1.081   0.887   9.866
   13        2.032   5.837   0.963   0.785   9.617
   14        2.027   5.840   0.910   0.781   9.558
   15        2.038   5.848   1.021   0.832   9.739
   16        2.031   5.831   0.946   0.806   9.614
   17        2.074   5.781   0.809   0.441   9.105
   18        2.041   5.843   1.011   0.850   9.746
   19        2.035   5.838   0.963   0.808   9.644
   20        2.072   5.805   1.309   1.070  10.256
   21        2.065   5.823   1.239   0.942  10.069
   22        2.042   5.838   1.008   0.824   9.712
   23        2.042   5.849   1.031   0.842   9.763
   24        2.034   5.845   0.961   0.790   9.629
   25        2.031   5.836   0.935   0.792   9.594
   26        2.030   5.839   0.934   0.995   9.798
   27        2.046   5.841   0.952   1.093   9.933
   28        2.033   5.845   0.959   0.799   9.636
   29        2.034   5.844   0.959   0.844   9.682
   30        2.034   5.846   0.980   0.804   9.664
   31        2.039   5.853   1.036   0.821   9.749
   32        2.039   5.848   1.035   0.855   9.777
   33        1.594   3.553   0.000   0.000   5.147
   34        1.580   3.506   0.000   0.000   5.085
   35        1.583   3.503   0.000   0.000   5.086
   36        1.581   3.515   0.000   0.000   5.096
   37        1.580   3.500   0.000   0.000   5.080
   38        1.577   3.475   0.000   0.000   5.052
   39        1.580   3.491   0.000   0.000   5.071
   40        1.587   3.543   0.000   0.000   5.130
   41        1.583   3.547   0.000   0.000   5.130
   42        1.574   3.469   0.000   0.000   5.043
   43        1.575   3.485   0.000   0.000   5.060
   44        1.585   3.594   0.000   0.000   5.179
   45        1.579   3.491   0.000   0.000   5.070
   46        1.585   3.418   0.000   0.000   5.003
   47        1.578   3.513   0.000   0.000   5.091
   48        1.594   3.566   0.000   0.000   5.160
   49        1.579   3.480   0.000   0.000   5.059
   50        1.579   3.522   0.000   0.000   5.102
   51        1.578   3.479   0.000   0.000   5.058
   52        1.585   3.521   0.000   0.000   5.106
   53        1.578   3.500   0.000   0.000   5.078
   54        1.580   3.494   0.000   0.000   5.075
   55        1.577   3.479   0.000   0.000   5.056
   56        1.581   3.502   0.000   0.000   5.083
   57        1.582   3.503   0.000   0.000   5.085
   58        1.580   3.533   0.000   0.000   5.114
   59        1.578   3.515   0.000   0.000   5.093
   60        1.591   3.620   0.000   0.000   5.211
   61        1.581   3.505   0.000   0.000   5.085
   62        1.579   3.515   0.000   0.000   5.093
   63        1.586   3.568   0.000   0.000   5.154
   64        1.575   3.485   0.000   0.000   5.060
   65        1.577   3.493   0.000   0.000   5.071
   66        1.581   3.478   0.000   0.000   5.060
   67        1.580   3.518   0.000   0.000   5.098
   68        1.587   3.569   0.000   0.000   5.155
   69        1.576   3.483   0.000   0.000   5.058
   70        1.587   3.542   0.000   0.000   5.130
   71        1.582   3.489   0.000   0.000   5.071
   72        1.595   3.531   0.000   0.000   5.126
   73        1.591   3.557   0.000   0.000   5.147
   74        1.576   3.461   0.000   0.000   5.038
   75        1.589   3.543   0.000   0.000   5.133
   76        1.575   3.470   0.000   0.000   5.045
   77        1.584   3.581   0.000   0.000   5.165
   78        1.584   3.544   0.000   0.000   5.128
   79        1.578   3.498   0.000   0.000   5.076
   80        1.580   3.515   0.000   0.000   5.095
   81        1.586   3.436   0.000   0.000   5.022
   82        1.603   3.588   0.000   0.000   5.190
   83        1.575   3.473   0.000   0.000   5.048
   84        1.587   3.538   0.000   0.000   5.125
   85        1.577   3.505   0.000   0.000   5.081
   86        1.582   3.530   0.000   0.000   5.112
   87        1.577   3.498   0.000   0.000   5.076
   88        1.576   3.489   0.000   0.000   5.065
   89        1.581   3.492   0.000   0.000   5.073
   90        1.589   3.532   0.000   0.000   5.121
   91        1.595   3.583   0.000   0.000   5.178
   92        1.577   3.489   0.000   0.000   5.065
   93        1.581   3.516   0.000   0.000   5.097
   94        1.579   3.522   0.000   0.000   5.101
   95        1.580   3.514   0.000   0.000   5.094
--------------------------------------------------
tot        165.053 408.159  32.230  27.255 632.697



 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  -0.001  -0.001  -0.002
    3        0.001  -0.001   0.002   0.012   0.014
    4        0.000   0.000  -0.000  -0.003  -0.003
    5        0.000  -0.000   0.001  -0.000   0.000
    6        0.000  -0.000   0.001  -0.002  -0.001
    7        0.000   0.000  -0.000  -0.002  -0.002
    8       -0.001  -0.000   0.000  -0.000  -0.001
    9       -0.005  -0.008   0.014   0.945   0.947
   10       -0.000  -0.000  -0.000  -0.002  -0.003
   11       -0.000  -0.000   0.002   0.005   0.006
   12        0.001  -0.000   0.003   0.009   0.012
   13       -0.000   0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000  -0.011  -0.010
   15        0.000   0.000   0.001  -0.003  -0.002
   16        0.000   0.000   0.000  -0.009  -0.008
   17       -0.001  -0.000  -0.018  -0.100  -0.119
   18       -0.000  -0.000   0.003   0.012   0.014
   19        0.000   0.000  -0.001  -0.007  -0.008
   20       -0.001   0.000  -0.007  -0.099  -0.106
   21       -0.000  -0.001  -0.002  -0.014  -0.017
   22       -0.000  -0.000   0.002   0.009   0.011
   23       -0.000   0.000  -0.000  -0.003  -0.003
   24       -0.000   0.000  -0.000  -0.001  -0.001
   25        0.001   0.000  -0.001  -0.008  -0.008
   26        0.001   0.000  -0.001  -0.192  -0.191
   27        0.001  -0.000  -0.002  -0.291  -0.292
   28        0.000  -0.000   0.000  -0.004  -0.004
   29        0.000   0.000  -0.002  -0.041  -0.042
   30       -0.000  -0.000  -0.000  -0.003  -0.004
   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   0.001   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   0.002
   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  -0.001   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   0.000   0.000   0.000   0.000
   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   0.001
   45        0.000  -0.001   0.000   0.000  -0.001
   46       -0.001  -0.049   0.000   0.000  -0.051
   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   0.001   0.000   0.000   0.001
   50       -0.000  -0.000   0.000   0.000  -0.000
   51        0.000   0.001   0.000   0.000   0.001
   52        0.000   0.000   0.000   0.000   0.001
   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  -0.000   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   0.001
   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  -0.003   0.000   0.000  -0.004
   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  -0.002   0.000   0.000  -0.002
   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  -0.001   0.000   0.000  -0.001
   70       -0.000  -0.001   0.000   0.000  -0.001
   71       -0.000  -0.009   0.000   0.000  -0.009
   72       -0.000  -0.003   0.000   0.000  -0.003
   73        0.000   0.002   0.000   0.000   0.002
   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   0.011   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       -0.001  -0.033   0.000   0.000  -0.033
   82        0.000   0.003   0.000   0.000   0.003
   83       -0.000  -0.000   0.000   0.000  -0.000
   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   0.000   0.000   0.000   0.000
   87        0.000   0.001   0.000   0.000   0.001
   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  -0.000   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         -0.006  -0.084  -0.007   0.193   0.096

    CHARGE:  cpu time      0.0775: real time      0.0775
    FORLOC:  cpu time      0.0147: real time      0.0147
    FORHF :  cpu time     56.3083: real time     56.3411
    FORNL :  cpu time      0.6463: real time      0.6464
    STRESS:  cpu time      1.9547: real time      1.9561
    FORCOR:  cpu time      0.2719: real time      0.2720
    FORHAR:  cpu time      0.0247: real time      0.0247
    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  -18043.82546-18192.19131-18298.53938   231.98682   -86.19866  -241.24333
  Hartree  3873.25528  3732.00119  3694.58237    17.97095   -41.31591  -106.32925
  E(xc)   -2774.64019 -2774.66171 -2774.76374     0.76686    -0.17339    -0.30689
  Local   -2051.77019 -1762.92268 -1618.84831  -241.81145   122.70005   343.11008
  n-local   715.28402   718.00028   719.61217   -10.66394     4.21006     5.63067
  augment  -560.61907  -561.77289  -563.76355    -0.99006     0.05094    -1.16726
  Kinetic 15553.60751 15553.23022 15539.36963    19.77767    -2.84431   -10.21904
  Fock     -983.54000  -981.71600  -979.49378    -5.14067     0.15551     6.26754
  -------------------------------------------------------------------------------------
  Total      87.92400    90.13919    78.32750    11.89618    -3.41571    -4.25749
  in kB     113.98659   116.85840   101.54547    15.42246    -4.42820    -5.51950
  external pressure =      110.80 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
 -----------------------------------------------------------------------------------------------
   -.713E+02 -.282E+02 -.527E+02   0.731E+02 0.284E+02 0.529E+02   0.269E+00 -.951E+00 -.366E+00   -.342E+00 0.339E+00 0.247E+00
   -.431E+02 -.251E+02 -.355E+02   0.420E+02 0.258E+02 0.356E+02   0.183E+01 -.735E+00 -.398E+00   -.602E+00 0.392E+00 0.382E+00
   0.450E+02 -.543E+02 -.738E+02   -.481E+02 0.553E+02 0.764E+02   0.384E+00 -.242E-01 0.241E+01   -.973E+00 0.132E+01 -.863E+00
   0.456E+02 -.440E+02 -.363E+02   -.459E+02 0.445E+02 0.356E+02   0.142E-01 -.579E+00 0.138E+01   0.162E+00 0.861E+00 -.711E+00
   0.232E+02 -.750E+02 -.177E+02   -.255E+02 0.715E+02 0.154E+02   0.300E-01 0.594E+00 -.146E+01   0.145E+01 0.279E+01 0.283E+01
   -.579E+02 -.358E+02 -.760E+02   0.635E+02 0.338E+02 0.728E+02   0.350E+00 0.316E+01 -.130E+01   -.355E+01 -.373E+00 0.356E+01
   0.777E+02 0.796E+02 -.255E+02   -.754E+02 -.797E+02 0.272E+02   -.136E+01 -.399E+00 -.154E+00   -.120E+01 -.395E+00 -.891E+00
   0.152E+02 -.559E+02 -.439E+02   -.164E+02 0.536E+02 0.452E+02   -.935E+00 0.261E+00 0.109E+01   0.134E+01 0.112E+01 0.197E+00
   -.523E+02 -.269E+03 -.163E+03   0.574E+02 0.260E+03 0.164E+03   0.182E+01 0.394E+01 0.107E+00   -.377E+01 0.539E+01 -.551E+00
   0.534E+02 -.119E+02 0.180E+03   -.531E+02 0.104E+02 -.177E+03   0.178E+01 0.245E+01 -.373E+01   -.374E+01 -.154E+01 -.188E+01
   -.366E+02 -.137E+03 0.142E+03   0.408E+02 0.139E+03 -.145E+03   -.969E+00 0.222E+01 -.244E+01   -.827E+00 -.161E+00 0.331E+00
   0.162E+03 0.115E+03 0.128E+02   -.162E+03 -.116E+03 -.143E+02   -.883E+00 -.189E+01 0.150E+01   -.246E+01 -.103E+01 -.402E+00
   -.537E+02 -.649E+02 0.164E+01   0.524E+02 0.668E+02 -.251E+01   0.175E+01 -.384E-01 -.155E-01   -.242E+00 0.103E+00 0.148E+00
   0.431E+02 0.243E+02 -.229E+02   -.460E+02 -.229E+02 0.209E+02   -.250E+00 0.198E+00 -.363E+00   0.265E+01 -.142E+01 0.155E+01
   0.400E+02 0.817E+02 -.586E+02   -.412E+02 -.787E+02 0.554E+02   -.178E+01 -.806E+00 0.914E+00   0.121E+01 -.266E+01 0.127E+01
   -.522E+02 -.187E+02 0.974E+01   0.476E+02 0.168E+02 -.760E+01   0.117E+01 0.178E+00 -.992E+00   0.269E+01 0.135E+01 -.121E+01
   -.134E+03 0.153E+03 -.252E+03   0.127E+03 -.147E+03 0.249E+03   0.146E+01 -.175E+01 0.351E+01   0.540E+01 -.348E+01 0.813E+00
   -.425E+02 0.313E+02 -.157E+02   0.473E+02 -.275E+02 0.172E+02   0.291E+00 0.144E+01 0.119E-01   -.297E+01 -.333E+01 0.950E+00
   0.730E+02 -.543E+02 0.720E+01   -.738E+02 0.532E+02 -.107E+02   -.616E+00 0.127E+01 0.116E+01   0.314E+00 0.929E+00 0.652E+00
   -.211E+03 -.237E+03 0.235E+03   0.209E+03 0.234E+03 -.233E+03   0.290E+01 0.339E+01 -.280E+01   0.252E+01 0.122E+01 -.280E+01
   0.148E+03 0.231E+03 0.192E+03   -.143E+03 -.226E+03 -.187E+03   -.255E+01 -.388E+01 -.243E+01   -.303E+01 -.136E+01 -.315E+01
   0.956E+02 -.545E+02 0.441E+02   -.932E+02 0.549E+02 -.466E+02   -.247E+01 0.838E+00 0.112E+01   -.340E+01 0.153E+01 0.104E+01
   -.956E+01 -.458E+02 -.897E+01   0.886E+01 0.458E+02 0.110E+02   0.110E+01 0.998E+00 -.258E+00   0.408E+00 -.239E+00 0.223E+00
   -.219E+02 -.434E+02 0.749E+02   0.243E+02 0.429E+02 -.758E+02   -.783E+00 0.110E+00 -.659E+00   -.142E+00 0.597E+00 0.222E-02
   0.417E+02 0.658E+02 -.420E+02   -.401E+02 -.645E+02 0.445E+02   -.110E+01 -.111E+01 -.116E+01   -.250E+01 -.926E-01 0.194E+01
   -.216E+02 0.508E+02 0.529E+02   0.194E+02 -.497E+02 -.516E+02   0.637E+00 -.390E+00 -.724E+00   0.267E+01 -.680E+00 -.103E+01
   -.149E+03 0.635E+01 0.562E+02   0.145E+03 -.786E+01 -.561E+02   0.125E+01 0.113E+01 0.112E+01   0.363E+01 -.741E+00 -.207E+01
   -.753E+01 0.795E+02 0.676E+02   0.681E+01 -.803E+02 -.695E+02   -.656E-01 0.764E+00 0.112E+01   0.279E+01 -.112E+01 -.163E+01
   0.453E+02 -.491E+01 -.729E+02   -.468E+02 0.651E+01 0.729E+02   0.238E-01 -.653E+00 0.141E+01   0.465E-01 -.190E+01 0.221E+01
   -.217E+02 0.328E+02 0.258E+02   0.202E+02 -.332E+02 -.267E+02   -.102E+00 0.622E+00 -.346E+00   0.214E+01 0.956E-01 0.161E+01
   -.377E+02 0.597E+02 -.432E+02   0.386E+02 -.608E+02 0.441E+02   -.205E+00 -.120E-02 -.775E+00   -.388E+00 -.478E+00 0.190E-01
   0.196E+02 0.224E+02 -.461E+02   -.208E+02 -.238E+02 0.460E+02   -.239E+00 0.421E+00 0.854E+00   0.568E+00 0.143E+01 0.171E+01
   -.632E+02 0.224E+02 0.730E+02   0.689E+02 -.198E+02 -.730E+02   0.146E+01 0.108E+01 0.140E+01   -.301E+01 -.287E+01 -.309E+01
   -.567E+02 0.886E+02 0.459E+02   0.498E+02 -.854E+02 -.433E+02   -.281E+01 -.211E+00 0.212E+01   0.959E+01 -.456E+01 -.525E+01
   -.521E+02 -.257E+02 0.564E+02   0.517E+02 0.280E+02 -.609E+02   -.379E+01 -.227E+01 0.215E+01   0.376E+01 -.374E+00 0.183E+01
   0.368E+02 0.166E+02 0.479E+02   -.352E+02 -.146E+02 -.475E+02   0.150E+01 0.688E+00 -.254E+00   -.216E+01 -.923E+00 -.865E+00
   0.423E+02 -.308E+02 0.141E+02   -.445E+02 0.320E+02 -.162E+02   0.408E+01 -.386E+01 0.153E+00   -.207E+01 0.249E+01 0.169E+01
   -.573E+01 -.641E+02 0.582E+02   0.727E+01 0.636E+02 -.580E+02   -.334E+01 0.145E+01 0.293E+00   0.616E+00 -.803E-01 -.145E+01
   0.121E+02 0.451E+02 0.218E+02   -.105E+02 -.488E+02 -.217E+02   0.930E+00 0.374E+01 0.129E+01   -.102E+01 -.180E+00 -.265E+00
   -.598E+01 0.203E+02 -.263E+02   0.948E+01 -.217E+02 0.266E+02   -.955E-01 -.253E+01 -.293E+01   -.253E+01 0.246E+01 0.259E+01
   0.237E+02 -.354E+01 0.118E+02   -.254E+02 0.267E+01 -.116E+02   0.924E+00 0.225E+00 -.126E+01   0.605E+00 0.323E+00 0.457E+00
   -.267E+01 0.740E+01 -.230E+02   0.475E+01 -.803E+01 0.224E+02   -.108E+01 0.815E+00 -.935E+00   -.660E+00 0.197E-01 0.107E+01
   0.163E+02 0.143E+02 -.290E+02   -.178E+02 -.121E+02 0.301E+02   0.839E-01 -.178E+01 -.160E+01   0.122E+01 -.521E+00 0.378E+00
   -.361E+01 -.387E+01 -.554E+02   -.648E+01 -.481E+01 0.483E+02   0.408E+00 0.352E-01 -.861E+00   0.881E+01 0.853E+01 0.789E+01
   0.605E+01 0.176E+02 0.332E+02   -.542E+01 -.146E+02 -.330E+02   -.159E+01 -.326E+01 -.106E-01   -.209E+00 -.638E+00 -.324E+00
   0.414E+02 -.996E+02 0.133E+02   -.407E+02 0.965E+02 -.896E+01   -.124E+01 0.528E+01 -.453E+01   -.325E+00 0.493E+00 -.173E+00
   0.189E+02 0.436E+02 0.298E+02   -.196E+02 -.423E+02 -.311E+02   0.241E+00 -.624E+00 0.148E+01   0.135E+00 -.397E+00 -.242E+00
   -.902E+02 0.413E+02 -.623E+00   0.975E+02 -.467E+02 0.185E+01   -.346E+01 0.276E+01 0.832E+00   -.432E+00 0.359E-01 0.557E-01
   0.296E+02 0.208E+02 -.123E+02   -.313E+02 -.223E+02 0.136E+02   0.319E+01 0.178E+01 -.662E+00   -.873E+00 -.920E+00 -.588E-01
   -.768E+01 -.789E+00 0.226E+01   0.843E+01 -.655E+00 -.262E+01   -.619E+00 0.384E+00 -.502E+00   -.129E+00 0.640E+00 0.953E+00
   -.982E+01 0.327E+02 -.701E+02   0.907E+01 -.355E+02 0.732E+02   0.169E+01 0.314E+01 -.197E+01   -.563E+00 -.114E+00 0.249E+00
   0.312E+02 -.195E+02 0.841E+01   -.320E+02 0.204E+02 -.868E+01   0.147E+00 -.146E+00 -.256E+00   -.215E+00 0.231E+00 -.288E+00
   0.260E+02 -.554E+02 0.441E+01   -.280E+02 0.583E+02 -.571E+01   0.160E+01 -.181E+01 0.327E+00   0.537E+00 -.407E+00 0.555E+00
   0.387E+02 0.120E+02 -.975E+02   -.385E+02 -.141E+02 0.103E+03   0.621E+00 0.183E+01 -.531E+01   -.138E+01 0.379E+00 0.656E+00
   0.245E+02 0.382E+02 0.141E+01   -.251E+02 -.379E+02 0.256E+00   0.278E+01 0.181E+01 0.588E+00   -.200E+01 -.227E+01 -.210E+01
   0.472E+02 0.221E+02 0.863E+00   -.534E+02 -.230E+02 -.308E+01   0.260E+01 -.965E+00 0.345E+01   0.270E+01 0.133E+01 -.135E+01
   -.455E+02 -.626E+02 0.436E+02   0.491E+02 0.619E+02 -.474E+02   -.496E+01 0.156E+01 0.352E+01   0.104E+01 -.580E+00 0.458E+00
   -.626E+01 -.148E+02 -.154E+02   0.525E+01 0.175E+02 0.159E+02   0.718E+00 -.167E+01 -.460E+00   0.361E-01 -.179E+00 -.794E-02
   -.288E+02 -.252E+01 -.462E+01   0.303E+02 0.109E+01 0.436E+01   -.161E+01 0.258E+00 0.362E+00   -.189E+00 0.149E+00 0.598E-01
   0.724E+01 0.822E+02 -.273E+02   -.180E+00 -.750E+02 0.181E+02   0.644E+00 0.151E+01 0.861E+00   -.866E+01 -.982E+01 0.666E+01
   0.460E+02 0.328E+02 -.186E+02   -.507E+02 -.357E+02 0.202E+02   0.370E+01 0.173E+01 -.232E+01   -.400E+00 0.215E+00 -.714E-01
   -.160E+02 -.461E+02 0.870E+01   0.189E+02 0.472E+02 -.968E+01   -.152E+01 -.102E+01 0.466E+00   -.314E+00 0.191E+00 -.307E-01
   -.385E+02 -.679E+02 -.362E+02   0.389E+02 0.679E+02 0.315E+02   0.111E+01 -.697E+00 0.352E+01   -.221E+00 0.133E+01 0.766E+00
   0.157E+02 -.753E+02 -.738E+02   -.138E+02 0.779E+02 0.776E+02   -.232E+01 -.275E+01 -.378E+01   -.330E+00 0.449E+00 0.101E+00
   0.258E+02 -.592E+00 0.667E+01   -.290E+02 -.385E+00 -.731E+01   0.273E+01 0.119E+01 0.491E+00   0.114E+00 -.329E-01 -.423E-01
   0.172E+02 0.723E+01 0.558E+01   -.218E+02 -.114E+02 -.331E+01   0.653E+01 0.418E+01 -.205E+01   -.299E+00 0.556E-02 -.331E+00
   0.284E+02 -.332E+02 -.692E+02   -.295E+02 0.319E+02 0.717E+02   0.308E-01 0.112E+01 -.111E+01   0.797E+00 0.567E+00 0.341E+00
   -.285E+02 -.188E+01 -.154E+03   0.327E+02 -.620E+01 0.151E+03   -.391E-01 0.235E+01 -.796E+00   -.463E+01 0.543E+01 0.654E+01
   -.283E+02 0.466E+02 0.155E+02   0.317E+02 -.471E+02 -.174E+02   -.169E+01 0.839E+00 0.946E+00   -.100E+01 -.100E+01 0.306E+00
   -.302E+02 0.357E+02 -.494E+01   0.355E+02 -.406E+02 0.369E+01   -.217E+01 0.795E+00 0.267E+01   -.162E+01 0.192E+01 -.167E+01
   -.287E+02 -.107E+03 0.909E+01   0.267E+02 0.102E+03 -.412E+01   0.143E+01 0.678E+01 -.474E+01   0.288E+00 0.200E+00 -.101E+01
   0.221E+03 0.865E+02 0.472E+02   -.229E+03 -.893E+02 -.447E+02   0.440E+01 0.804E+00 -.158E+01   -.213E+01 -.104E-01 -.820E+00
   -.235E+02 0.110E+02 0.636E+02   0.297E+02 -.128E+02 -.664E+02   -.830E+00 0.114E+01 0.341E+01   -.394E+01 0.324E+00 -.129E+01
   -.123E+02 -.862E+02 0.339E+02   0.127E+02 0.894E+02 -.388E+02   0.800E+00 -.266E+01 0.643E+01   -.367E+00 0.151E+00 0.179E+00
   0.192E+02 0.613E+01 -.345E+02   -.174E+02 -.407E+01 0.317E+02   0.225E+01 0.964E+00 0.192E+01   -.330E+01 -.218E+01 0.189E+01
   0.266E+02 -.490E+02 -.836E+01   -.269E+02 0.528E+02 0.751E+01   0.326E+00 -.289E+01 0.612E+00   -.472E+00 -.491E+00 0.429E+00
   0.427E+01 -.592E+00 -.325E+02   -.157E+02 0.156E+02 0.236E+02   -.533E+00 -.315E+01 0.149E+01   0.112E+02 -.110E+02 0.748E+01
   -.558E+02 0.107E+02 -.371E+02   0.599E+02 -.100E+02 0.389E+02   -.312E+01 -.523E+00 -.173E+01   -.179E+00 -.274E+00 0.367E+00
   -.110E+03 -.582E+02 0.299E+02   0.105E+03 0.567E+02 -.206E+02   -.111E+01 -.132E+00 -.177E+01   0.722E+01 0.316E+01 -.776E+01
   0.492E+02 0.121E+03 0.746E+02   -.473E+02 -.116E+03 -.721E+02   0.181E+00 -.115E+01 0.113E+01   -.340E+01 -.486E+01 -.542E+01
   -.293E+02 0.154E+02 0.449E+02   0.319E+02 -.921E+01 -.474E+02   -.932E+00 -.872E+01 0.221E+01   -.774E+00 -.391E+00 0.323E-01
   0.595E+02 0.375E+02 -.335E+02   -.685E+02 -.464E+02 0.412E+02   0.542E+01 0.708E+01 -.516E+01   -.490E+00 -.221E+01 0.101E+01
   0.303E+01 0.131E+01 0.107E+03   -.381E+01 -.216E+01 -.106E+03   -.102E+01 -.813E+00 -.223E+00   0.999E+00 0.133E+01 -.765E+00
   -.394E+02 -.145E+02 -.157E+02   0.443E+02 0.215E+02 0.197E+02   -.137E+01 -.549E+01 -.264E+01   -.861E+00 0.144E+00 0.984E-01
   0.104E+02 -.325E+02 0.550E+01   -.101E+02 0.322E+02 -.501E+01   0.607E+00 0.351E+00 -.174E+01   -.504E+00 0.589E+00 0.576E+00
   -.379E+01 -.262E+02 0.119E+02   0.202E+01 0.258E+02 -.147E+02   0.134E+01 0.128E+00 0.201E+01   0.823E-01 0.251E+00 0.202E+00
   -.238E+02 -.336E+02 0.754E+01   0.257E+02 0.360E+02 -.973E+01   -.131E+01 -.174E+01 0.169E+01   -.540E+00 0.855E-01 0.334E+00
   -.272E+01 0.498E+02 -.260E+02   0.485E+01 -.509E+02 0.264E+02   -.113E+01 0.104E-01 -.114E+01   -.441E+00 0.846E-01 0.391E+00
   -.108E+02 0.186E+02 0.262E+02   0.105E+02 -.197E+02 -.288E+02   -.254E+01 -.142E+01 0.158E+01   0.274E+01 0.154E+01 0.103E+01
   -.209E+02 0.671E+02 0.425E+02   0.207E+02 -.730E+02 -.460E+02   -.225E+01 0.309E+01 0.163E+00   0.276E+01 0.145E+01 0.180E+01
   0.448E+02 0.359E+02 -.165E+02   -.488E+02 -.389E+02 0.207E+02   0.355E+00 0.417E+00 -.144E+01   0.248E+00 -.330E-01 -.130E+00
   0.191E+02 0.121E+02 -.258E+02   -.216E+02 -.143E+02 0.247E+02   0.114E+01 0.126E+01 0.453E-01   0.140E+01 0.604E+00 0.150E+01
   -.261E+02 0.514E+02 -.114E+02   0.286E+02 -.530E+02 0.786E+01   -.187E+01 0.181E+01 0.261E+01   -.327E+00 -.851E+00 0.792E+00
   -.188E+02 0.993E+01 -.459E+02   0.176E+02 -.981E+01 0.489E+02   0.140E+01 -.839E+00 -.215E+01   -.176E+00 -.328E-01 -.668E-01
   0.128E+02 0.417E+02 -.254E+02   -.132E+02 -.458E+02 0.280E+02   -.962E-01 0.325E+01 -.269E+01   0.365E+00 0.815E-01 -.159E+00
 -----------------------------------------------------------------------------------------------
   -.158E+02 -.185E+02 -.871E+01   -.343E-12 0.661E-12 0.803E-12   0.969E+01 0.253E+02 -.905E+01   0.396E+01 -.125E+02 0.212E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.34337      0.16280      0.02089         1.860427     -0.740130      0.026911
      7.98541      2.78929     -0.03438         0.548249      0.067033     -0.089779
      8.19684     -0.00085      2.35252        -3.696524      2.474520      5.062825
      0.03715      0.08565     10.48833        -0.164905      0.548693      0.346533
      2.62804      2.67853     -0.04916        -0.900366      0.038759     -1.404622
      5.31858      5.23240      0.06842         2.653076      1.839060     -1.399388
      8.08666      8.14236     10.64552        -0.727162     -0.964263      0.638330
      2.70832     -0.07222      2.53612        -1.008147     -0.879155      3.102814
      4.98660      2.43039      2.89061         4.361781     -0.420930     -0.271978
      8.08404      5.39858      2.79913        -1.053630      0.322727     -3.172137
      5.35702     10.41024      5.54086         2.181487      5.900516     -7.011918
      8.13740      2.82033      5.26507        -3.513669     -4.601378      0.200886
      7.96323      0.02495      7.95342         0.601344      2.050052     -0.810995
      0.03686      5.39580      0.09494        -0.572800      0.280258     -1.017775
      2.89524      8.11734      0.07445        -2.361311     -0.731035     -0.802840
      0.02770      2.63127      2.70636        -0.372363     -0.345653     -0.441518
      2.66339      5.35088      2.59251        -0.073846      0.010582      1.818486
      5.33873      7.94921      2.68443         2.355587      2.458441      2.582953
      0.02816     -0.02603      5.35129        -1.365093      1.559924     -1.380798
      2.61032      2.54296      5.57437         4.185843      2.826484     -4.508009
      5.40175      5.56257      5.58961        -1.379205     -1.518223     -1.462954
      8.21091      8.01942      5.27760        -4.495353      3.281098     -0.023300
      2.67629     -0.00671      8.03090         1.213428      1.127170      1.926783
      5.31867      2.69036      8.06891         1.259063      0.314925     -1.872661
      8.11756      5.44895      7.93417        -2.298516     -0.335611      2.995427
     -0.02018      8.16435      2.65870         1.364880     -0.048058     -0.638432
     -0.04931      5.50127      5.34845         1.514384     -0.784799     -0.546171
      2.60959      8.16026      5.47452         2.051187     -0.843900     -2.078392
      0.01094      2.87223      7.77258        -1.445181     -1.208021      4.065916
      2.66488      5.45184      8.13294         0.536795      0.532274      0.259274
      5.36871      8.15126      8.15451         0.232759     -1.574510     -0.142242
      0.06098      8.08599      8.03021        -1.010610      0.650471      2.908149
      9.27371      4.22427      4.25408         4.468918      0.995804     -1.511552
      1.29843      6.95113      4.12662        -0.603037     -1.645125     -0.203241
      1.36539      4.29874      6.70395        -1.035628     -0.696425     -0.250948
      6.58226      6.50774      4.02982         1.226755      1.842953     -0.768455
      9.46719      9.46602      3.99952         0.346064     -0.750717     -0.232975
      1.51576      1.19157      4.07887        -1.717412      1.035477     -0.891860
      6.50336      3.96428      6.53625         1.656651      0.501661      1.363508
      9.34542      6.89208      6.71239         0.860729     -1.875241     -0.477220
      1.29746      9.56971      6.79252        -0.043805     -0.284851     -0.835734
      9.34711      4.06858      9.40092         0.190941      0.340126     -0.599559
      1.37032      6.83462      9.53704        -0.214748     -0.439750     -0.347165
      1.49066      3.96450      1.37858        -0.833440     -0.118125     -0.154879
      4.06735      9.33013      3.95578        -1.451112     -1.457123     -0.186363
      6.95112      0.85568      4.06503        -1.033048      3.451210     -1.059216
      3.99057      6.81363      6.94823        -0.343694      0.141307      0.208880
      6.58115      9.39608      6.70396         2.965499     -2.177347      2.265327
      9.41620      1.45696      6.50659         1.126163     -0.405992      0.481769
      3.96834      4.10105      9.26940        -0.107251     -0.373307      0.023111
      6.64996      6.64420      9.12439         0.647164      0.751550      1.044305
      9.58634      9.23657      9.44581        -0.878828      1.034042     -0.874018
      1.35773      1.41830      9.17441         0.292650      0.400607     -0.372207
      6.82946      4.11760      1.24342        -0.472709      0.450510      0.102716
      9.40027      6.87844      1.33897         0.656420      0.112876      0.255157
      1.44115      9.37398      1.30503        -0.575734     -0.683630      0.393950
      4.05041      1.28710      6.82266        -1.107997      0.485517      0.768891
      4.10800      9.41664      9.40276        -0.162971      0.630459     -0.022377
      6.77180      1.51278      9.30338        -0.518775     -1.000443      0.221584
      4.08206      6.68521      1.62537        -0.880109     -0.867382     -1.625029
      6.83600      9.50862      1.25137        -0.845576     -0.760269     -1.119247
      9.33225      1.48854      1.18498         0.865705      0.177567     -0.473184
      3.78649      1.32114      1.36725         1.507896      0.573115      0.088381
      6.62955      1.44814      1.33510        -1.193507     -0.079528     -0.472339
      9.56405      4.09545      1.48897         0.111252      0.362220     -0.120798
      9.33035      1.43580      3.87544         2.658244      0.620346     -0.425548
      1.31041      1.28642      1.04812        -0.301908      0.583984      1.617378
      4.07089      3.90333      1.02635        -0.496476      0.058475      3.079869
      6.63244      6.85627      1.28318         0.525430     -0.539852     -0.562543
      9.45600      9.63193      1.15434         1.201410     -2.109646      0.166901
      3.98506      0.95289      4.24502        -0.015416      3.263237     -1.518279
      7.11660      4.13888      3.98591        -4.885907     -1.871286     -0.105428
      9.34551      6.80303      4.01841         1.325611     -0.170277     -0.156513
      6.61721      1.28795      6.47987         0.957246      0.389743      2.722289
      9.31382      4.11910      6.62539         1.097660      1.009387      1.242832
      9.47705      1.29179      9.10670        -0.375938      0.030584      0.294729
      1.45727      6.61650      1.37864        -0.827009      0.479726      0.303942
      4.11670      9.44569      1.27476         0.339360     -0.211618      0.156475
      1.21410      3.80278      4.13972         0.764906      1.605122     -0.563926
      4.06008      6.79304      4.40743        -1.363083     -0.913946     -1.649055
      6.68818      9.42706      3.95522         0.757576     -4.260991      0.024276
      1.43359      1.57732      6.59759        -3.292424     -3.038341      2.805733
      3.99948      4.07481      6.54883        -0.975595     -0.466066      0.056429
      6.57450      6.80675      6.59831         2.510749      0.863760      1.110287
      9.31069      9.37636      6.78586         0.570625      0.675718     -0.953492
      4.05037      1.37860      9.50540        -0.150879      0.064600     -0.366257
      6.64985      4.02340      9.31029        -0.087227      0.537050      0.098655
      9.32045      6.75891      9.40840         0.385529     -0.970532     -0.580296
      1.36123      9.51190      4.02357        -0.557180     -1.217009      0.309650
      1.35421      6.92149      6.90042        -0.109862     -0.843399     -1.563765
      4.06369      9.48106      6.70776        -3.392328     -2.677302      2.402329
      1.24470      4.13089      9.33185         0.251694     -0.180335      0.439851
      4.05851      6.79091      9.59151         0.045625     -0.437293      0.221296
      6.72756      9.60683      9.31258         0.233999     -0.889405      0.566150
      1.52536      9.51141      9.43749        -0.179465     -0.343496     -0.652563
 -----------------------------------------------------------------------------------
    total drift:                                0.700856     -0.194506     -0.607156


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.18399932 eV

  energy  without entropy=    -1004.15091527  energy(sigma->0) =    -1004.16745730

 d Force = 0.1700488E+02[-0.112E+02, 0.452E+02]  d Energy = 0.1163255E+02 0.537E+01
 d Force = 0.1269992E+03[-0.378E+03, 0.632E+03]  d Ewald  = 0.9723269E+02 0.298E+02


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


    POTLOK:  cpu time      3.9700: real time      3.9717


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


 Conjugate gradient step on ions:
 trial-energy change:  -11.632546  1 .order  -17.004884  -45.229089   11.219321
  (g-gl).g = 0.442E+02      g.g   = 0.584E+02  gl.gl    = 0.117E+03
 g(Force)  = 0.584E+02   g(Stress)= 0.000E+00 ortho     =-0.687E+01
 gamma     =   0.37797
 trial     =   0.81002
 opt step  =   0.64903  (harmonic =   0.64903) maximal distance =0.33875685
 next E    = -1010.671277   (d E  = -18.11982)


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


    WAVPRE:  cpu time      0.0275: real time      0.0648
    FEWALD:  cpu time      0.0046: real time      0.0046

 real space projection operators:
  total allocation   :      64550.25 KBytes
  max/ min on nodes  :       4832.94       3658.38

    ORTHCH:  cpu time      0.2160: real time      0.2161
     LOOP+:  cpu time   1330.5520: real time   1331.9254


--------------------------------------- Ionic step       10  -------------------------------------------




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


    POTLOK:  cpu time      0.2672: real time      0.2676
    SETDIJ:  cpu time      3.7150: real time      3.7165
     EDDAV:  cpu time     26.9355: real time     26.9551
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9991: real time     31.0207

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.6065127E+01  (-0.4009637E+02)
 number of electron     761.9999991 magnetization       0.0000000
 augmentation part      -16.0547836 magnetization       0.3836799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.41401976
  -exchange      EXHF   =      2070.10725589
  -V(xc)+E(xc)   XCENC  =      1531.84145340
  PAW double counting   =     62479.09283337   -61874.77330592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4681.33247524
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -996.09551477 eV

  energy without entropy =     -996.09551477  energy(sigma->0) =     -996.09551477
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2793: real time      0.2956
    SETDIJ:  cpu time      3.7189: real time      3.7201
     EDDAV:  cpu time     27.4791: real time     27.4977
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0831: real time      0.0831
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5625: real time     31.5986

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.8279857E+01  (-0.4579120E+01)
 number of electron     761.9999986 magnetization       0.0000001
 augmentation part      -15.8446206 magnetization       0.1218113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11215.13791694
  -exchange      EXHF   =      2070.39486188
  -V(xc)+E(xc)   XCENC  =      1531.59360753
  PAW double counting   =     62447.18584825   -61841.40509327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.38942275
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.37537182 eV

  energy without entropy =    -1004.37537182  energy(sigma->0) =    -1004.37537182
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2782: real time      0.2955
    SETDIJ:  cpu time      3.7274: real time      3.7293
     EDDAV:  cpu time     27.9360: real time     27.9568
       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     32.0229: real time     32.0629

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) :-0.5925663E-01  (-0.6927975E+00)
 number of electron     761.9999982 magnetization       0.0000001
 augmentation part      -15.6269930 magnetization       0.1068821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11219.00849226
  -exchange      EXHF   =      2072.69380467
  -V(xc)+E(xc)   XCENC  =      1531.95944112
  PAW double counting   =     62385.44348711   -61779.71125791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4698.19435467
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.43462845 eV

  energy without entropy =    -1004.43462845  energy(sigma->0) =    -1004.43462845
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2828: real time      0.2951
    SETDIJ:  cpu time      3.7200: real time      3.7219
     EDDAV:  cpu time     27.2838: real time     27.3022
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0783
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3665: real time     31.3997

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.6161363E+00  (-0.1079926E+01)
 number of electron     761.9999981 magnetization       0.0000001
 augmentation part      -15.9351713 magnetization       0.2545269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11218.53435022
  -exchange      EXHF   =      2071.06004825
  -V(xc)+E(xc)   XCENC  =      1531.71966755
  PAW double counting   =     62346.48139924   -61741.33111285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.82916019
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.05076473 eV

  energy without entropy =    -1005.05076473  energy(sigma->0) =    -1005.05076473
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2942
    SETDIJ:  cpu time      3.7394: real time      3.7413
     EDDAV:  cpu time     27.6841: real time     27.7040
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7828: real time     31.8209

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.1664424E+00  (-0.1876210E+00)
 number of electron     761.9999979 magnetization       0.0000001
 augmentation part      -16.0519334 magnetization       0.2901153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11218.34103145
  -exchange      EXHF   =      2071.65401915
  -V(xc)+E(xc)   XCENC  =      1531.71149087
  PAW double counting   =     62323.60033219   -61717.90144285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.99043375
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.88432235 eV

  energy without entropy =    -1004.88432235  energy(sigma->0) =    -1004.88432235
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2935: real time      0.2941
    SETDIJ:  cpu time      3.7179: real time      3.7193
     EDDAV:  cpu time     27.4251: real time     27.4461
       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     31.5169: real time     31.5399

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.4740640E-01  (-0.1151681E+00)
 number of electron     761.9999979 magnetization       0.0000001
 augmentation part      -15.9743213 magnetization       0.1716509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11218.86089931
  -exchange      EXHF   =      2072.18166782
  -V(xc)+E(xc)   XCENC  =      1531.86050479
  PAW double counting   =     62302.82183522   -61696.53395425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4698.78362651
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.93172875 eV

  energy without entropy =    -1004.93172875  energy(sigma->0) =    -1004.93172875
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2955
    SETDIJ:  cpu time      3.7162: real time      3.7180
     EDDAV:  cpu time     27.7277: real time     27.7471
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8034: real time     31.8419

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.7492091E-01  (-0.6450838E-01)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -15.9321063 magnetization       0.1176968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11219.26511261
  -exchange      EXHF   =      2072.14881755
  -V(xc)+E(xc)   XCENC  =      1531.89631454
  PAW double counting   =     62296.44479058   -61690.15689392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4698.45730928
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.00664966 eV

  energy without entropy =    -1005.00664966  energy(sigma->0) =    -1005.00664966
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2951
    SETDIJ:  cpu time      3.7213: real time      3.7232
     EDDAV:  cpu time     27.4198: real time     27.4403
       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     31.5019: real time     31.5392

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.2301432E-01  (-0.4326212E-01)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -15.9418319 magnetization       0.1218383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11220.52293682
  -exchange      EXHF   =      2072.23359397
  -V(xc)+E(xc)   XCENC  =      1531.87017553
  PAW double counting   =     62297.73256866   -61691.58940316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.09037701
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.98363534 eV

  energy without entropy =    -1004.98363534  energy(sigma->0) =    -1004.98363534
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2955
    SETDIJ:  cpu time      3.7148: real time      3.7162
     EDDAV:  cpu time     27.7119: real time     27.7318
       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     31.7850: real time     31.8231

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.8910482E-02  (-0.1405119E-01)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -15.9819394 magnetization       0.1407690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11221.93734677
  -exchange      EXHF   =      2072.32542651
  -V(xc)+E(xc)   XCENC  =      1531.87346970
  PAW double counting   =     62300.13069206   -61694.02292233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.74460847
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.99254582 eV

  energy without entropy =    -1004.99254582  energy(sigma->0) =    -1004.99254582
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2778: real time      0.2946
    SETDIJ:  cpu time      3.7112: real time      3.7131
     EDDAV:  cpu time     27.7952: real time     27.8192
       DOS:  cpu time      0.0078: real time      0.0083
    CHARGE:  cpu time      0.0908: real time      0.0914
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8855: real time     31.9295

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.7229867E-02  (-0.6491468E-02)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0121389 magnetization       0.1519200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11222.71962069
  -exchange      EXHF   =      2072.34872767
  -V(xc)+E(xc)   XCENC  =      1531.88501009
  PAW double counting   =     62300.30337030   -61694.09829944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.10170710
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.99977569 eV

  energy without entropy =    -1004.99977569  energy(sigma->0) =    -1004.99977569
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3023: real time      0.3039
    SETDIJ:  cpu time      3.7250: real time      3.7271
     EDDAV:  cpu time     27.9616: real time     27.9817
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.0687: real time     32.0922

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.1680011E-02  (-0.3279736E-02)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0250751 magnetization       0.1511022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11222.64690394
  -exchange      EXHF   =      2072.27585504
  -V(xc)+E(xc)   XCENC  =      1531.87537800
  PAW double counting   =     62300.31395022   -61693.98721381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.21526470
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.00145570 eV

  energy without entropy =    -1005.00145570  energy(sigma->0) =    -1005.00145570
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2954
    SETDIJ:  cpu time      3.7171: real time      3.7188
     EDDAV:  cpu time     27.8811: real time     27.9002
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.9577: real time     31.9947

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) :-0.2686645E-02  (-0.1984409E-02)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0240788 magnetization       0.1458417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11222.40801321
  -exchange      EXHF   =      2072.25521443
  -V(xc)+E(xc)   XCENC  =      1531.86089023
  PAW double counting   =     62301.16610949   -61694.74856693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.51251984
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.00414234 eV

  energy without entropy =    -1005.00414234  energy(sigma->0) =    -1005.00414234
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2959
    SETDIJ:  cpu time      3.7180: real time      3.7198
     EDDAV:  cpu time     27.9391: real time     27.9583
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0825: real time      0.0825
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.0377: real time     32.0587

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.2460990E-02  (-0.1337555E-02)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0217773 magnetization       0.1408021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11222.41638894
  -exchange      EXHF   =      2072.27894187
  -V(xc)+E(xc)   XCENC  =      1531.85476510
  PAW double counting   =     62302.52520310   -61696.06137091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.57049703
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.00660333 eV

  energy without entropy =    -1005.00660333  energy(sigma->0) =    -1005.00660333
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2958
    SETDIJ:  cpu time      3.7200: real time      3.7220
     EDDAV:  cpu time     27.8747: real time     27.8949
       DOS:  cpu time      0.0015: real time      0.0018
    CHARGE:  cpu time      0.0844: real time      0.0844
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.9609: real time     32.0000

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.1965545E-02  (-0.1235327E-02)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0213046 magnetization       0.1383392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11222.55774930
  -exchange      EXHF   =      2072.29779413
  -V(xc)+E(xc)   XCENC  =      1531.85300897
  PAW double counting   =     62303.80799097   -61697.32218866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.47016848
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.00856888 eV

  energy without entropy =    -1005.00856888  energy(sigma->0) =    -1005.00856888
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.3195: real time      0.3342
    SETDIJ:  cpu time      3.7148: real time      3.7166
     EDDAV:  cpu time     27.6365: real time     27.6556
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0830: real time      0.0830
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7563: real time     31.7919

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.1876601E-02  (-0.1079828E-02)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0218274 magnetization       0.1370697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11222.72117376
  -exchange      EXHF   =      2072.30819018
  -V(xc)+E(xc)   XCENC  =      1531.85329445
  PAW double counting   =     62304.80335096   -61698.30455623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.33229456
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.01044548 eV

  energy without entropy =    -1005.01044548  energy(sigma->0) =    -1005.01044548
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2955
    SETDIJ:  cpu time      3.7271: real time      3.7290
     EDDAV:  cpu time     27.5860: real time     27.6054
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0924: real time      0.0924
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     31.6868: real time     31.7246

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.1737845E-02  (-0.9459149E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0220844 magnetization       0.1360179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11222.82888408
  -exchange      EXHF   =      2072.30735445
  -V(xc)+E(xc)   XCENC  =      1531.85296358
  PAW double counting   =     62305.49719924   -61698.98870997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.23485003
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.01218333 eV

  energy without entropy =    -1005.01218333  energy(sigma->0) =    -1005.01218333
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2872: real time      0.3057
    SETDIJ:  cpu time      3.7178: real time      3.7197
     EDDAV:  cpu time     27.5236: real time     27.5429
       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     31.6083: real time     31.6479

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1595055E-02  (-0.8523433E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0212686 magnetization       0.1343254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11222.90831023
  -exchange      EXHF   =      2072.30852911
  -V(xc)+E(xc)   XCENC  =      1531.85303435
  PAW double counting   =     62305.99193278   -61699.47680872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.16489917
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.01377838 eV

  energy without entropy =    -1005.01377838  energy(sigma->0) =    -1005.01377838
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2969
    SETDIJ:  cpu time      3.7227: real time      3.7240
     EDDAV:  cpu time     27.3573: real time     27.3761
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0824: real time      0.0824
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4606: real time     31.4814

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1463671E-02  (-0.7786027E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0198095 magnetization       0.1323828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11222.97438674
  -exchange      EXHF   =      2072.30975251
  -V(xc)+E(xc)   XCENC  =      1531.85338609
  PAW double counting   =     62306.37927427   -61699.86205886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.10395281
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.01524205 eV

  energy without entropy =    -1005.01524205  energy(sigma->0) =    -1005.01524205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2955
    SETDIJ:  cpu time      3.7174: real time      3.7195
     EDDAV:  cpu time     27.2603: real time     27.2792
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1036: real time      0.1036
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     31.3618: real time     31.4002

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.1335451E-02  (-0.7179876E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0181516 magnetization       0.1303228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.04579010
  -exchange      EXHF   =      2072.31281644
  -V(xc)+E(xc)   XCENC  =      1531.85425945
  PAW double counting   =     62306.71176088   -61700.19677496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03559269
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.01657750 eV

  energy without entropy =    -1005.01657750  energy(sigma->0) =    -1005.01657750
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2951
    SETDIJ:  cpu time      3.7221: real time      3.7234
     EDDAV:  cpu time     27.3268: real time     27.3458
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0812: real time      0.0812
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.4102: real time     31.4479

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.1213024E-02  (-0.6584989E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0165519 magnetization       0.1285043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.11869141
  -exchange      EXHF   =      2072.31524492
  -V(xc)+E(xc)   XCENC  =      1531.85533326
  PAW double counting   =     62306.99927302   -61700.48931106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.96238273
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.01779053 eV

  energy without entropy =    -1005.01779053  energy(sigma->0) =    -1005.01779053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2939
    SETDIJ:  cpu time      3.7231: real time      3.7250
     EDDAV:  cpu time     27.2698: real time     27.2878
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3547: real time     31.3879

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.1096219E-02  (-0.5965732E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0151230 magnetization       0.1268145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.18982140
  -exchange      EXHF   =      2072.31725967
  -V(xc)+E(xc)   XCENC  =      1531.85654034
  PAW double counting   =     62307.24939140   -61700.74579185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.88920839
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.01888675 eV

  energy without entropy =    -1005.01888675  energy(sigma->0) =    -1005.01888675
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2770: real time      0.2938
    SETDIJ:  cpu time      3.7177: real time      3.7196
     EDDAV:  cpu time     27.2761: real time     27.2945
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3522: real time     31.3893

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.9852497E-03  (-0.5370162E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0136650 magnetization       0.1251993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.25651373
  -exchange      EXHF   =      2072.31910387
  -V(xc)+E(xc)   XCENC  =      1531.85782662
  PAW double counting   =     62307.46336179   -61700.96651137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.81988267
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.01987199 eV

  energy without entropy =    -1005.01987199  energy(sigma->0) =    -1005.01987199
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2964: real time      0.2970
    SETDIJ:  cpu time      3.7227: real time      3.7240
     EDDAV:  cpu time     27.1777: real time     27.1972
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0821: real time      0.0821
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2809: real time     31.3023

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.8812647E-03  (-0.4817698E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0122234 magnetization       0.1236509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.31821615
  -exchange      EXHF   =      2072.32059308
  -V(xc)+E(xc)   XCENC  =      1531.85911696
  PAW double counting   =     62307.65300682   -61701.16325186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.75474559
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02075326 eV

  energy without entropy =    -1005.02075326  energy(sigma->0) =    -1005.02075326
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2956
    SETDIJ:  cpu time      3.7158: real time      3.7178
     EDDAV:  cpu time     27.1300: real time     27.1483
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2042: real time     31.2422

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.7858818E-03  (-0.4314523E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0108567 magnetization       0.1221000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.37593288
  -exchange      EXHF   =      2072.32197212
  -V(xc)+E(xc)   XCENC  =      1531.86037365
  PAW double counting   =     62307.82753528   -61701.34510238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.69312842
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02153914 eV

  energy without entropy =    -1005.02153914  energy(sigma->0) =    -1005.02153914
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2957
    SETDIJ:  cpu time      3.7203: real time      3.7221
     EDDAV:  cpu time     27.1382: real time     27.1574
       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     31.2342: real time     31.2553

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.6992663E-03  (-0.3855405E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0095897 magnetization       0.1206668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.43062690
  -exchange      EXHF   =      2072.32337187
  -V(xc)+E(xc)   XCENC  =      1531.86158862
  PAW double counting   =     62307.99255236   -61701.51742297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.63444488
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02223841 eV

  energy without entropy =    -1005.02223841  energy(sigma->0) =    -1005.02223841
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2958
    SETDIJ:  cpu time      3.7180: real time      3.7195
     EDDAV:  cpu time     27.2085: real time     27.2271
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0835: real time      0.0841
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2900: real time     31.3284

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.6221201E-03  (-0.3439665E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0083988 magnetization       0.1193171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.48182551
  -exchange      EXHF   =      2072.32459791
  -V(xc)+E(xc)   XCENC  =      1531.86273650
  PAW double counting   =     62308.14434387   -61701.67627533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.57918145
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02286053 eV

  energy without entropy =    -1005.02286053  energy(sigma->0) =    -1005.02286053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2943
    SETDIJ:  cpu time      3.7237: real time      3.7255
     EDDAV:  cpu time     27.1247: real time     27.1436
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0831: real time      0.0831
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.2118: real time     31.2489

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.5538387E-03  (-0.3064271E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0072957 magnetization       0.1180624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.52944127
  -exchange      EXHF   =      2072.32574548
  -V(xc)+E(xc)   XCENC  =      1531.86382708
  PAW double counting   =     62308.28429703   -61701.82297364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.52761254
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02341437 eV

  energy without entropy =    -1005.02341437  energy(sigma->0) =    -1005.02341437
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2960
    SETDIJ:  cpu time      3.7248: real time      3.7268
     EDDAV:  cpu time     27.1471: real time     27.1667
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2319: real time     31.2701

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.4939730E-03  (-0.2732453E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0062912 magnetization       0.1168972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.57324468
  -exchange      EXHF   =      2072.32672132
  -V(xc)+E(xc)   XCENC  =      1531.86485267
  PAW double counting   =     62308.41258561   -61701.95763009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.47993666
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02390834 eV

  energy without entropy =    -1005.02390834  energy(sigma->0) =    -1005.02390834
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2960
    SETDIJ:  cpu time      3.7175: real time      3.7193
     EDDAV:  cpu time     27.1390: real time     27.1576
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0837: real time      0.0837
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2380: real time     31.2587

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.4419834E-03  (-0.2441104E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0053790 magnetization       0.1158033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.61353660
  -exchange      EXHF   =      2072.32763996
  -V(xc)+E(xc)   XCENC  =      1531.86579865
  PAW double counting   =     62308.53229657   -61702.08327754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.43601486
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02435032 eV

  energy without entropy =    -1005.02435032  energy(sigma->0) =    -1005.02435032
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2962
    SETDIJ:  cpu time      3.7198: real time      3.7214
     EDDAV:  cpu time     27.0659: real time     27.0843
       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     31.1612: real time     31.1823

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) :-0.3972683E-03  (-0.2188424E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0045498 magnetization       0.1147941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.65027841
  -exchange      EXHF   =      2072.32842918
  -V(xc)+E(xc)   XCENC  =      1531.86666474
  PAW double counting   =     62308.64094796   -61702.19742303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.39583151
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02474759 eV

  energy without entropy =    -1005.02474759  energy(sigma->0) =    -1005.02474759
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2960
    SETDIJ:  cpu time      3.7238: real time      3.7258
     EDDAV:  cpu time     27.0820: real time     27.1022
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0820: real time      0.0820
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1713: real time     31.2080

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.3590148E-03  (-0.1969803E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0037904 magnetization       0.1138735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.68383656
  -exchange      EXHF   =      2072.32919478
  -V(xc)+E(xc)   XCENC  =      1531.86746063
  PAW double counting   =     62308.74190278   -61702.30342191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.35914982
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02510661 eV

  energy without entropy =    -1005.02510661  energy(sigma->0) =    -1005.02510661
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2948
    SETDIJ:  cpu time      3.7226: real time      3.7244
     EDDAV:  cpu time     27.1051: real time     27.1238
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2028: real time     31.2235

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.3264260E-03  (-0.1782270E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0031043 magnetization       0.1130224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.71409440
  -exchange      EXHF   =      2072.32981414
  -V(xc)+E(xc)   XCENC  =      1531.86818600
  PAW double counting   =     62308.83294086   -61702.39909283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.32593028
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02543303 eV

  energy without entropy =    -1005.02543303  energy(sigma->0) =    -1005.02543303
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2959
    SETDIJ:  cpu time      3.7174: real time      3.7193
     EDDAV:  cpu time     26.9886: real time     27.0065
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0654: real time     31.1025

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2986047E-03  (-0.1620731E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0025052 magnetization       0.1122298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.74142813
  -exchange      EXHF   =      2072.33040696
  -V(xc)+E(xc)   XCENC  =      1531.86884723
  PAW double counting   =     62308.91508540   -61702.48546521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.29592138
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02573164 eV

  energy without entropy =    -1005.02573164  energy(sigma->0) =    -1005.02573164
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2951
    SETDIJ:  cpu time      3.7289: real time      3.7309
     EDDAV:  cpu time     26.9967: real time     27.0169
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0859: real time     31.1236

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2749360E-03  (-0.1483217E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0019611 magnetization       0.1115147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.76600777
  -exchange      EXHF   =      2072.33093752
  -V(xc)+E(xc)   XCENC  =      1531.86944354
  PAW double counting   =     62308.99035637   -61702.56453600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.26894373
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02600657 eV

  energy without entropy =    -1005.02600657  energy(sigma->0) =    -1005.02600657
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2952
    SETDIJ:  cpu time      3.7187: real time      3.7211
     EDDAV:  cpu time     26.9639: real time     26.9828
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0835: real time      0.0835
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.0631: real time     31.0845

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.2548105E-03  (-0.1365748E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0014779 magnetization       0.1108696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.78794878
  -exchange      EXHF   =      2072.33139364
  -V(xc)+E(xc)   XCENC  =      1531.86998029
  PAW double counting   =     62309.05856015   -61702.63615631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.24483386
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02626138 eV

  energy without entropy =    -1005.02626138  energy(sigma->0) =    -1005.02626138
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2826: real time      0.2957
    SETDIJ:  cpu time      3.7188: real time      3.7203
     EDDAV:  cpu time     27.0077: real time     27.0259
       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     31.0901: real time     31.1227

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.2376141E-03  (-0.1265223E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0010568 magnetization       0.1102750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.80745683
  -exchange      EXHF   =      2072.33179691
  -V(xc)+E(xc)   XCENC  =      1531.87046682
  PAW double counting   =     62309.12017403   -61702.70084691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.22337650
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02649900 eV

  energy without entropy =    -1005.02649900  energy(sigma->0) =    -1005.02649900
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2919: real time      0.2926
    SETDIJ:  cpu time      3.7153: real time      3.7166
     EDDAV:  cpu time     26.8957: real time     26.9146
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0823: real time      0.0823
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9873: real time     31.0081

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.2227959E-03  (-0.1178884E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0006868 magnetization       0.1097280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.82472326
  -exchange      EXHF   =      2072.33216322
  -V(xc)+E(xc)   XCENC  =      1531.87089476
  PAW double counting   =     62309.17499180   -61702.75838051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.20441130
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02672179 eV

  energy without entropy =    -1005.02672179  energy(sigma->0) =    -1005.02672179
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2961
    SETDIJ:  cpu time      3.7199: real time      3.7212
     EDDAV:  cpu time     26.9057: real time     26.9245
       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     30.9841: real time     31.0221

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.2100204E-03  (-0.1105083E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0003576 magnetization       0.1092282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.83997211
  -exchange      EXHF   =      2072.33248527
  -V(xc)+E(xc)   XCENC  =      1531.87128068
  PAW double counting   =     62309.22317611   -61702.80897447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.18767079
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02693181 eV

  energy without entropy =    -1005.02693181  energy(sigma->0) =    -1005.02693181
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2775: real time      0.2956
    SETDIJ:  cpu time      3.7191: real time      3.7207
     EDDAV:  cpu time     26.8162: real time     26.8345
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8939: real time     30.9319

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.1988922E-03  (-0.1040793E-03)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0000678 magnetization       0.1087618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.85344580
  -exchange      EXHF   =      2072.33278425
  -V(xc)+E(xc)   XCENC  =      1531.87162196
  PAW double counting   =     62309.26661461   -61702.85454619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.17290303
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02713071 eV

  energy without entropy =    -1005.02713071  energy(sigma->0) =    -1005.02713071
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2946
    SETDIJ:  cpu time      3.7176: real time      3.7191
     EDDAV:  cpu time     26.8138: real time     26.8304
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     30.8106: real time     30.8453

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.1890691E-03  (-0.9845178E-04)
 number of electron     761.9999978 magnetization       0.0000001
 augmentation part      -16.0000678 magnetization       0.1087618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54591.73021451
  -Hartree energ DENC   =    -11223.86519695
  -exchange      EXHF   =      2072.33302778
  -V(xc)+E(xc)   XCENC  =      1531.87192191
  PAW double counting   =     62309.30493217   -61702.89474078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.16000740
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.02731977 eV

  energy without entropy =    -1005.02731977  energy(sigma->0) =    -1005.02731977
  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 -73.6534       2 -73.5163       3 -72.6825       4 -73.3498       5 -73.3934
       6 -73.3035       7 -73.7011       8 -73.3698       9 -70.8687      10 -72.8726
      11 -72.1666      12 -72.8663      13 -73.6668      14 -73.8491      15 -73.5115
      16 -73.7389      17 -71.0763      18 -72.8541      19 -74.0045      20 -73.5129
      21 -72.8056      22 -73.6646      23 -73.3423      24 -73.3999      25 -73.8067
      26 -74.0819      27 -74.1571      28 -73.8412      29 -74.0572      30 -73.6182
      31 -73.4844      32 -73.4425      33 -61.2713      34 -61.5359      35 -61.5865
      36 -60.8158      37 -61.5223      38 -61.2176      39 -60.9258      40 -61.9506
      41 -62.1270      42 -61.0555      43 -61.0471      44 -61.4368      45 -60.6693
      46 -59.5353      47 -61.2942      48 -61.5628      49 -61.3717      50 -61.2217
      51 -60.9550      52 -61.5576      53 -61.1062      54 -60.6985      55 -61.2754
      56 -61.3517      57 -61.2659      58 -61.4706      59 -61.2529      60 -61.5643
      61 -60.8814      62 -61.1765      63 -61.7899      64 -61.0198      65 -61.1795
      66 -61.0301      67 -61.3527      68 -61.3895      69 -60.5882      70 -61.5267
      71 -61.1822      72 -60.9654      73 -62.0478      74 -60.3493      75 -62.0050
      76 -60.9843      77 -61.3042      78 -61.6373      79 -61.3046      80 -60.8756
      81 -60.0440      82 -62.6976      83 -61.1124      84 -61.5866      85 -61.3205
      86 -61.4797      87 -60.9621      88 -61.1156      89 -61.4242      90 -61.9284
      91 -61.9683      92 -61.2951      93 -61.3149      94 -61.5300      95 -61.2370



 E-fermi :   7.0048     XC(G=0):  -9.3543     alpha+bet :-16.8580

 Fermi energy:         6.6975662987

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.8569      1.00000
      2     -30.7365      1.00000
      3     -30.7049      1.00000
      4     -30.6469      1.00000
      5     -30.5351      1.00000
      6     -30.5251      1.00000
      7     -30.4914      1.00000
      8     -30.4482      1.00000
      9     -30.4098      1.00000
     10     -30.3957      1.00000
     11     -30.3921      1.00000
     12     -30.3474      1.00000
     13     -30.3097      1.00000
     14     -30.3071      1.00000
     15     -30.2534      1.00000
     16     -30.2506      1.00000
     17     -30.2134      1.00000
     18     -30.1873      1.00000
     19     -30.1563      1.00000
     20     -30.1462      1.00000
     21     -30.1082      1.00000
     22     -30.0678      1.00000
     23     -30.0377      1.00000
     24     -29.9870      1.00000
     25     -29.8228      1.00000
     26     -29.7677      1.00000
     27     -29.6686      1.00000
     28     -29.6501      1.00000
     29     -29.5229      1.00000
     30     -29.3795      1.00000
     31     -29.2286      1.00000
     32     -28.9352      1.00000
     33     -17.3145      1.00000
     34     -16.4993      1.00000
     35     -16.4737      1.00000
     36     -16.3823      1.00000
     37     -16.2531      1.00000
     38     -16.1186      1.00000
     39     -16.0953      1.00000
     40     -16.0425      1.00000
     41     -15.9831      1.00000
     42     -15.9606      1.00000
     43     -15.8748      1.00000
     44     -15.7598      1.00000
     45     -15.7319      1.00000
     46     -15.6938      1.00000
     47     -15.6479      1.00000
     48     -15.5533      1.00000
     49     -15.5335      1.00000
     50     -15.5203      1.00000
     51     -15.5116      1.00000
     52     -15.4417      1.00000
     53     -15.3768      1.00000
     54     -15.3246      1.00000
     55     -15.3040      1.00000
     56     -15.2611      1.00000
     57     -15.2339      1.00000
     58     -15.2071      1.00000
     59     -15.1479      1.00000
     60     -15.1378      1.00000
     61     -15.0787      1.00000
     62     -15.0454      1.00000
     63     -15.0071      1.00000
     64     -14.9388      1.00000
     65     -14.9171      1.00000
     66     -14.8518      1.00000
     67     -14.8163      1.00000
     68     -14.7115      1.00000
     69     -14.6616      1.00000
     70     -14.6174      1.00000
     71     -14.5631      1.00000
     72     -14.5343      1.00000
     73     -14.4492      1.00000
     74     -14.4072      1.00000
     75     -14.3606      1.00000
     76     -14.2721      1.00000
     77     -14.1923      1.00000
     78     -14.1236      1.00000
     79     -14.1054      1.00000
     80     -13.9303      1.00000
     81     -13.8577      1.00000
     82     -13.5844      1.00000
     83     -13.4981      1.00000
     84     -13.3186      1.00000
     85     -13.3048      1.00000
     86     -13.2211      1.00000
     87     -13.1716      1.00000
     88     -13.1619      1.00000
     89     -13.1046      1.00000
     90     -13.0668      1.00000
     91     -12.9769      1.00000
     92     -12.8461      1.00000
     93     -12.7404      1.00000
     94     -12.5884      1.00000
     95     -12.2664      1.00000
     96     -12.2426      1.00000
     97     -12.1748      1.00000
     98     -12.1568      1.00000
     99     -12.1213      1.00000
    100     -12.0568      1.00000
    101     -12.0273      1.00000
    102     -11.9917      1.00000
    103     -11.9667      1.00000
    104     -11.9492      1.00000
    105     -11.9141      1.00000
    106     -11.8846      1.00000
    107     -11.8522      1.00000
    108     -11.8377      1.00000
    109     -11.7850      1.00000
    110     -11.7796      1.00000
    111     -11.7583      1.00000
    112     -11.7482      1.00000
    113     -11.7047      1.00000
    114     -11.6933      1.00000
    115     -11.6609      1.00000
    116     -11.6579      1.00000
    117     -11.6264      1.00000
    118     -11.6064      1.00000
    119     -11.5988      1.00000
    120     -11.5625      1.00000
    121     -11.5540      1.00000
    122     -11.5521      1.00000
    123     -11.5374      1.00000
    124     -11.4890      1.00000
    125     -11.4823      1.00000
    126     -11.4440      1.00000
    127     -11.4293      1.00000
    128     -11.3985      1.00000
    129     -11.3648      1.00000
    130     -11.3233      1.00000
    131     -11.3134      1.00000
    132     -11.2784      1.00000
    133     -11.2327      1.00000
    134     -11.2311      1.00000
    135     -11.1805      1.00000
    136     -11.1019      1.00000
    137     -11.0831      1.00000
    138     -11.0210      1.00000
    139     -10.9598      1.00000
    140     -10.9285      1.00000
    141     -10.8772      1.00000
    142     -10.7432      1.00000
    143     -10.5519      1.00000
    144     -10.1972      1.00000
    145     -10.1234      1.00000
    146     -10.0687      1.00000
    147     -10.0308      1.00000
    148      -9.9949      1.00000
    149      -9.9918      1.00000
    150      -9.9477      1.00000
    151      -9.8732      1.00000
    152      -9.8138      1.00000
    153      -9.7984      1.00000
    154      -9.7692      1.00000
    155      -9.7646      1.00000
    156      -9.6908      1.00000
    157      -9.6766      1.00000
    158      -9.5840      1.00000
    159      -9.5661      1.00000
    160      -9.4959      1.00000
    161      -9.4780      1.00000
    162      -9.4259      1.00000
    163      -9.4221      1.00000
    164      -9.3249      1.00000
    165      -9.2821      1.00000
    166      -9.2705      1.00000
    167      -9.2586      1.00000
    168      -9.2025      1.00000
    169      -9.1782      1.00000
    170      -9.1410      1.00000
    171      -9.1152      1.00000
    172      -9.0522      1.00000
    173      -8.9961      1.00000
    174      -8.9771      1.00000
    175      -8.9486      1.00000
    176      -8.9148      1.00000
    177      -8.8842      1.00000
    178      -8.7912      1.00000
    179      -8.7106      1.00000
    180      -8.6847      1.00000
    181      -8.6298      1.00000
    182      -8.6151      1.00000
    183      -8.5691      1.00000
    184      -8.4869      1.00000
    185      -8.4104      1.00000
    186      -8.2017      1.00000
    187      -8.0999      1.00000
    188      -7.9338      1.00000
    189      -7.5139      1.00000
    190      -7.4817      1.00000
    191      -7.4647      1.00000
    192       0.0142      1.00000
    193       0.0654      1.00000
    194       0.1094      1.00000
    195       0.1572      1.00000
    196       0.1868      1.00000
    197       0.2261      1.00000
    198       0.5798      1.00000
    199       0.6581      1.00000
    200       0.7607      1.00000
    201       0.8329      1.00000
    202       0.8404      1.00000
    203       0.9056      1.00000
    204       0.9228      1.00000
    205       0.9422      1.00000
    206       0.9527      1.00000
    207       0.9717      1.00000
    208       1.0083      1.00000
    209       1.0387      1.00000
    210       1.0470      1.00000
    211       1.0770      1.00000
    212       1.0818      1.00000
    213       1.1176      1.00000
    214       1.1643      1.00000
    215       1.1885      1.00000
    216       1.2021      1.00000
    217       1.2170      1.00000
    218       1.2410      1.00000
    219       1.2719      1.00000
    220       1.2808      1.00000
    221       1.3223      1.00000
    222       1.3415      1.00000
    223       1.3422      1.00000
    224       1.3709      1.00000
    225       1.3782      1.00000
    226       1.4100      1.00000
    227       1.4221      1.00000
    228       1.4512      1.00000
    229       1.4825      1.00000
    230       1.5070      1.00000
    231       1.5346      1.00000
    232       1.5373      1.00000
    233       1.5616      1.00000
    234       1.5726      1.00000
    235       1.5989      1.00000
    236       1.6250      1.00000
    237       1.6313      1.00000
    238       1.6482      1.00000
    239       1.6577      1.00000
    240       1.6790      1.00000
    241       1.7204      1.00000
    242       1.7362      1.00000
    243       1.7457      1.00000
    244       1.7902      1.00000
    245       1.7934      1.00000
    246       1.8358      1.00000
    247       1.8451      1.00000
    248       1.8833      1.00000
    249       1.9014      1.00000
    250       1.9414      1.00000
    251       1.9534      1.00000
    252       2.0002      1.00000
    253       2.0143      1.00000
    254       2.0230      1.00000
    255       2.0576      1.00000
    256       2.0831      1.00000
    257       2.1181      1.00000
    258       2.1322      1.00000
    259       2.1440      1.00000
    260       2.1768      1.00000
    261       2.2417      1.00000
    262       2.2451      1.00000
    263       2.2722      1.00000
    264       2.2952      1.00000
    265       2.3854      1.00000
    266       2.4089      1.00000
    267       2.4170      1.00000
    268       2.4321      1.00000
    269       2.4676      1.00000
    270       2.5167      1.00000
    271       2.5483      1.00000
    272       2.5700      1.00000
    273       2.6161      1.00000
    274       2.6506      1.00000
    275       2.6773      1.00000
    276       2.6854      1.00000
    277       2.7124      1.00000
    278       2.7308      1.00000
    279       2.7600      1.00000
    280       2.7677      1.00000
    281       2.8082      1.00000
    282       2.8353      1.00000
    283       2.8486      1.00000
    284       2.8954      1.00000
    285       2.9337      1.00000
    286       2.9374      1.00000
    287       2.9567      1.00000
    288       3.0053      1.00000
    289       3.0131      1.00000
    290       3.0210      1.00000
    291       3.0416      1.00000
    292       3.0705      1.00000
    293       3.0858      1.00000
    294       3.1092      1.00000
    295       3.1461      1.00000
    296       3.1622      1.00000
    297       3.1861      1.00000
    298       3.2103      1.00000
    299       3.2249      1.00000
    300       3.2443      1.00000
    301       3.2564      1.00000
    302       3.2668      1.00000
    303       3.2747      1.00000
    304       3.3039      1.00000
    305       3.3278      1.00000
    306       3.3358      1.00000
    307       3.3396      1.00000
    308       3.3780      1.00000
    309       3.3941      1.00000
    310       3.4138      1.00000
    311       3.4348      1.00000
    312       3.4558      1.00000
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    314       3.4808      1.00000
    315       3.4995      1.00000
    316       3.5099      1.00000
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    318       3.5696      1.00000
    319       3.5976      1.00000
    320       3.6126      1.00000
    321       3.6325      1.00000
    322       3.6397      1.00000
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    333       3.8617      1.00000
    334       3.8691      1.00000
    335       3.8890      1.00000
    336       3.9017      1.00000
    337       3.9530      1.00000
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    339       3.9944      1.00000
    340       4.0196      1.00000
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    463       9.0220      0.00000
    464       9.0243      0.00000
 Fermi energy:         7.0048308226

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.8576      1.00000
      2     -30.7369      1.00000
      3     -30.7054      1.00000
      4     -30.6471      1.00000
      5     -30.5367      1.00000
      6     -30.5255      1.00000
      7     -30.4917      1.00000
      8     -30.4492      1.00000
      9     -30.4097      1.00000
     10     -30.3963      1.00000
     11     -30.3920      1.00000
     12     -30.3472      1.00000
     13     -30.3098      1.00000
     14     -30.3071      1.00000
     15     -30.2536      1.00000
     16     -30.2507      1.00000
     17     -30.2133      1.00000
     18     -30.1872      1.00000
     19     -30.1558      1.00000
     20     -30.1459      1.00000
     21     -30.1083      1.00000
     22     -30.0678      1.00000
     23     -30.0377      1.00000
     24     -29.9873      1.00000
     25     -29.8254      1.00000
     26     -29.7688      1.00000
     27     -29.6690      1.00000
     28     -29.6510      1.00000
     29     -29.5221      1.00000
     30     -29.3481      1.00000
     31     -29.2360      1.00000
     32     -28.9220      1.00000
     33     -17.3149      1.00000
     34     -16.4991      1.00000
     35     -16.4738      1.00000
     36     -16.3814      1.00000
     37     -16.2531      1.00000
     38     -16.1184      1.00000
     39     -16.0939      1.00000
     40     -16.0434      1.00000
     41     -15.9825      1.00000
     42     -15.9600      1.00000
     43     -15.8756      1.00000
     44     -15.7649      1.00000
     45     -15.7318      1.00000
     46     -15.6951      1.00000
     47     -15.6494      1.00000
     48     -15.5524      1.00000
     49     -15.5360      1.00000
     50     -15.5195      1.00000
     51     -15.5145      1.00000
     52     -15.4413      1.00000
     53     -15.3766      1.00000
     54     -15.3253      1.00000
     55     -15.3036      1.00000
     56     -15.2638      1.00000
     57     -15.2345      1.00000
     58     -15.2057      1.00000
     59     -15.1474      1.00000
     60     -15.1385      1.00000
     61     -15.0809      1.00000
     62     -15.0483      1.00000
     63     -15.0071      1.00000
     64     -14.9427      1.00000
     65     -14.9184      1.00000
     66     -14.8508      1.00000
     67     -14.8166      1.00000
     68     -14.7114      1.00000
     69     -14.6631      1.00000
     70     -14.6159      1.00000
     71     -14.5631      1.00000
     72     -14.5311      1.00000
     73     -14.4492      1.00000
     74     -14.4092      1.00000
     75     -14.3610      1.00000
     76     -14.2728      1.00000
     77     -14.1884      1.00000
     78     -14.1230      1.00000
     79     -14.1032      1.00000
     80     -13.9328      1.00000
     81     -13.8604      1.00000
     82     -13.5808      1.00000
     83     -13.4972      1.00000
     84     -13.3179      1.00000
     85     -13.3035      1.00000
     86     -13.2215      1.00000
     87     -13.1702      1.00000
     88     -13.1615      1.00000
     89     -13.1047      1.00000
     90     -13.0633      1.00000
     91     -12.9758      1.00000
     92     -12.8434      1.00000
     93     -12.7367      1.00000
     94     -12.5863      1.00000
     95     -12.2670      1.00000
     96     -12.2432      1.00000
     97     -12.1733      1.00000
     98     -12.1563      1.00000
     99     -12.1212      1.00000
    100     -12.0593      1.00000
    101     -12.0271      1.00000
    102     -11.9907      1.00000
    103     -11.9686      1.00000
    104     -11.9532      1.00000
    105     -11.9142      1.00000
    106     -11.8841      1.00000
    107     -11.8474      1.00000
    108     -11.8382      1.00000
    109     -11.7881      1.00000
    110     -11.7813      1.00000
    111     -11.7588      1.00000
    112     -11.7480      1.00000
    113     -11.7035      1.00000
    114     -11.6940      1.00000
    115     -11.6610      1.00000
    116     -11.6512      1.00000
    117     -11.6272      1.00000
    118     -11.6078      1.00000
    119     -11.5981      1.00000
    120     -11.5630      1.00000
    121     -11.5538      1.00000
    122     -11.5517      1.00000
    123     -11.5369      1.00000
    124     -11.4957      1.00000
    125     -11.4802      1.00000
    126     -11.4555      1.00000
    127     -11.4435      1.00000
    128     -11.4075      1.00000
    129     -11.3629      1.00000
    130     -11.3453      1.00000
    131     -11.3074      1.00000
    132     -11.2933      1.00000
    133     -11.2485      1.00000
    134     -11.2166      1.00000
    135     -11.1566      1.00000
    136     -11.1044      1.00000
    137     -11.0766      1.00000
    138     -11.0314      1.00000
    139     -10.9630      1.00000
    140     -10.8670      1.00000
    141     -10.8358      1.00000
    142     -10.6980      1.00000
    143     -10.5449      1.00000
    144     -10.1824      1.00000
    145     -10.1178      1.00000
    146     -10.0685      1.00000
    147     -10.0261      1.00000
    148     -10.0030      1.00000
    149      -9.9861      1.00000
    150      -9.9592      1.00000
    151      -9.8765      1.00000
    152      -9.8135      1.00000
    153      -9.7874      1.00000
    154      -9.7648      1.00000
    155      -9.7489      1.00000
    156      -9.6940      1.00000
    157      -9.6870      1.00000
    158      -9.5706      1.00000
    159      -9.5638      1.00000
    160      -9.5001      1.00000
    161      -9.4781      1.00000
    162      -9.4294      1.00000
    163      -9.4196      1.00000
    164      -9.3404      1.00000
    165      -9.2848      1.00000
    166      -9.2662      1.00000
    167      -9.2509      1.00000
    168      -9.2073      1.00000
    169      -9.1923      1.00000
    170      -9.1417      1.00000
    171      -9.1150      1.00000
    172      -9.0790      1.00000
    173      -8.9969      1.00000
    174      -8.9790      1.00000
    175      -8.9592      1.00000
    176      -8.9101      1.00000
    177      -8.8865      1.00000
    178      -8.7956      1.00000
    179      -8.7209      1.00000
    180      -8.7014      1.00000
    181      -8.6351      1.00000
    182      -8.6229      1.00000
    183      -8.5649      1.00000
    184      -8.4920      1.00000
    185      -8.4106      1.00000
    186      -8.2045      1.00000
    187      -8.0960      1.00000
    188      -7.9386      1.00000
    189      -7.5145      1.00000
    190      -7.4830      1.00000
    191      -7.4615      1.00000
    192       0.0139      1.00000
    193       0.0655      1.00000
    194       0.1097      1.00000
    195       0.1571      1.00000
    196       0.1866      1.00000
    197       0.2261      1.00000
    198       0.5796      1.00000
    199       0.6583      1.00000
    200       0.7611      1.00000
    201       0.8328      1.00000
    202       0.8400      1.00000
    203       0.9054      1.00000
    204       0.9228      1.00000
    205       0.9423      1.00000
    206       0.9530      1.00000
    207       0.9716      1.00000
    208       1.0088      1.00000
    209       1.0388      1.00000
    210       1.0474      1.00000
    211       1.0764      1.00000
    212       1.0816      1.00000
    213       1.1179      1.00000
    214       1.1640      1.00000
    215       1.1887      1.00000
    216       1.2023      1.00000
    217       1.2185      1.00000
    218       1.2409      1.00000
    219       1.2726      1.00000
    220       1.2805      1.00000
    221       1.3232      1.00000
    222       1.3410      1.00000
    223       1.3421      1.00000
    224       1.3700      1.00000
    225       1.3765      1.00000
    226       1.4098      1.00000
    227       1.4220      1.00000
    228       1.4509      1.00000
    229       1.4815      1.00000
    230       1.5068      1.00000
    231       1.5343      1.00000
    232       1.5379      1.00000
    233       1.5625      1.00000
    234       1.5722      1.00000
    235       1.5997      1.00000
    236       1.6245      1.00000
    237       1.6310      1.00000
    238       1.6478      1.00000
    239       1.6570      1.00000
    240       1.6795      1.00000
    241       1.7197      1.00000
    242       1.7350      1.00000
    243       1.7454      1.00000
    244       1.7902      1.00000
    245       1.7939      1.00000
    246       1.8348      1.00000
    247       1.8444      1.00000
    248       1.8816      1.00000
    249       1.9010      1.00000
    250       1.9411      1.00000
    251       1.9537      1.00000
    252       1.9987      1.00000
    253       2.0148      1.00000
    254       2.0226      1.00000
    255       2.0573      1.00000
    256       2.0840      1.00000
    257       2.1178      1.00000
    258       2.1309      1.00000
    259       2.1429      1.00000
    260       2.1764      1.00000
    261       2.2421      1.00000
    262       2.2453      1.00000
    263       2.2720      1.00000
    264       2.2948      1.00000
    265       2.3863      1.00000
    266       2.4077      1.00000
    267       2.4174      1.00000
    268       2.4306      1.00000
    269       2.4680      1.00000
    270       2.5167      1.00000
    271       2.5480      1.00000
    272       2.5684      1.00000
    273       2.6175      1.00000
    274       2.6497      1.00000
    275       2.6765      1.00000
    276       2.6855      1.00000
    277       2.7123      1.00000
    278       2.7299      1.00000
    279       2.7594      1.00000
    280       2.7672      1.00000
    281       2.8083      1.00000
    282       2.8379      1.00000
    283       2.8491      1.00000
    284       2.8944      1.00000
    285       2.9336      1.00000
    286       2.9370      1.00000
    287       2.9563      1.00000
    288       3.0058      1.00000
    289       3.0146      1.00000
    290       3.0189      1.00000
    291       3.0409      1.00000
    292       3.0713      1.00000
    293       3.0868      1.00000
    294       3.1089      1.00000
    295       3.1456      1.00000
    296       3.1627      1.00000
    297       3.1869      1.00000
    298       3.2115      1.00000
    299       3.2243      1.00000
    300       3.2450      1.00000
    301       3.2567      1.00000
    302       3.2671      1.00000
    303       3.2751      1.00000
    304       3.3050      1.00000
    305       3.3287      1.00000
    306       3.3351      1.00000
    307       3.3395      1.00000
    308       3.3761      1.00000
    309       3.3934      1.00000
    310       3.4146      1.00000
    311       3.4341      1.00000
    312       3.4569      1.00000
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    320       3.6133      1.00000
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    323       3.6608      1.00000
    324       3.6979      1.00000
    325       3.7061      1.00000
    326       3.7294      1.00000
    327       3.7510      1.00000
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    456       8.9761      0.00000
    457       8.9808      0.00000
    458       8.9875      0.00000
    459       8.9935      0.00000
    460       9.0020      0.00000
    461       9.0061      0.00000
    462       9.0153      0.00000
    463       9.0234      0.00000
    464       9.0269      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
 21.765 -16.336  -0.027  -0.017  -0.003   0.020   0.011  -0.002
-16.336   8.079   0.012   0.008   0.002  -0.010  -0.006  -0.001
 -0.027   0.012  10.600  -0.001   0.002  -5.319   0.001  -0.002
 -0.017   0.008  -0.001  10.601   0.014   0.001  -5.319  -0.015
 -0.003   0.002   0.002   0.014  10.604  -0.002  -0.015  -5.322
  0.020  -0.010  -5.319   0.001  -0.002  14.046  -0.000   0.002
  0.011  -0.006   0.001  -5.319  -0.015  -0.000  14.046   0.013
 -0.002  -0.001  -0.002  -0.015  -5.322   0.002   0.013  14.049
  0.001  -0.000  -0.002  -0.001  -0.008  -0.000  -0.000   0.005
 -0.000   0.000  -0.005  -0.008  -0.001   0.002   0.005  -0.000
 -0.000   0.000   0.004  -0.006   0.000  -0.003   0.003   0.000
  0.008  -0.003  -0.001  -0.002  -0.005  -0.000  -0.001   0.003
  0.001  -0.001   0.008  -0.000  -0.001  -0.005   0.000  -0.001
 -0.002   0.001   0.004   0.001   0.015   0.001  -0.000  -0.010
  0.001  -0.000   0.010   0.016   0.001  -0.005  -0.010  -0.000
  0.001  -0.000  -0.009   0.011  -0.000   0.006  -0.007  -0.001
 -0.018   0.006   0.001   0.004   0.010  -0.000   0.001  -0.005
 -0.002   0.001  -0.016   0.000   0.001   0.011  -0.000   0.002
 -0.004   0.002   0.011  -0.000  -0.002  -0.002   0.000   0.001
 -0.009   0.005   0.003   0.001  -0.000   0.001  -0.000  -0.000
 -0.003   0.001   0.008   0.001   0.001  -0.002  -0.001  -0.000
  0.002  -0.001   0.001  -0.015  -0.001   0.000   0.004  -0.002
  0.002  -0.000   0.001  -0.000   0.009  -0.000   0.004  -0.003
 -0.000  -0.000   0.000   0.000  -0.001   0.000   0.001   0.003
 -0.002   0.001  -0.002  -0.002  -0.012   0.000   0.001   0.004
 -0.003   0.002   0.011  -0.000  -0.002  -0.002   0.000   0.001
 -0.009   0.005   0.003   0.001  -0.000   0.001  -0.000  -0.000
 -0.003   0.001   0.008   0.001   0.001  -0.002  -0.001  -0.000
  0.002  -0.001   0.001  -0.015  -0.002   0.000   0.004  -0.002
  0.002  -0.000   0.001  -0.000   0.008  -0.000   0.004  -0.003
 -0.000  -0.000   0.000   0.000  -0.001   0.000   0.001   0.003
 -0.002   0.001  -0.002  -0.002  -0.011   0.000   0.001   0.004
 pseudopotential strength for first ion, spin component:           2
 21.765 -16.336  -0.027  -0.017  -0.003   0.020   0.011  -0.002
-16.336   8.078   0.012   0.008   0.002  -0.010  -0.006  -0.001
 -0.027   0.012  10.600  -0.001   0.002  -5.318   0.001  -0.002
 -0.017   0.008  -0.001  10.601   0.014   0.001  -5.319  -0.015
 -0.003   0.002   0.002   0.014  10.604  -0.002  -0.015  -5.322
  0.020  -0.010  -5.318   0.001  -0.002  14.046  -0.000   0.002
  0.011  -0.006   0.001  -5.319  -0.015  -0.000  14.046   0.013
 -0.002  -0.001  -0.002  -0.015  -5.322   0.002   0.013  14.048
  0.001  -0.000  -0.002  -0.001  -0.008  -0.000  -0.000   0.005
 -0.000   0.000  -0.005  -0.008  -0.001   0.002   0.005  -0.000
 -0.000   0.000   0.004  -0.006   0.000  -0.003   0.003   0.000
  0.008  -0.003  -0.001  -0.002  -0.005  -0.000  -0.001   0.003
  0.001  -0.000   0.008  -0.000  -0.001  -0.005   0.000  -0.001
 -0.002   0.001   0.004   0.001   0.015   0.001  -0.000  -0.010
  0.001  -0.000   0.010   0.016   0.001  -0.005  -0.010  -0.000
  0.001  -0.000  -0.009   0.011  -0.000   0.006  -0.007  -0.001
 -0.018   0.006   0.001   0.004   0.010  -0.000   0.001  -0.005
 -0.002   0.001  -0.016   0.000   0.001   0.011  -0.000   0.002
 -0.003   0.002   0.011  -0.000  -0.002  -0.002   0.000   0.001
 -0.009   0.005   0.003   0.001  -0.000   0.001  -0.000  -0.000
 -0.003   0.001   0.008   0.001   0.001  -0.002  -0.001  -0.000
  0.002  -0.001   0.001  -0.015  -0.002   0.000   0.004  -0.002
  0.002  -0.000   0.001  -0.000   0.008  -0.000   0.004  -0.003
 -0.000  -0.000   0.000   0.000  -0.001   0.000   0.001   0.003
 -0.002   0.001  -0.002  -0.002  -0.011   0.000   0.001   0.004
 -0.003   0.002   0.011  -0.000  -0.002  -0.002   0.000   0.001
 -0.009   0.005   0.003   0.001  -0.000   0.001  -0.000  -0.000
 -0.003   0.001   0.008   0.001   0.001  -0.002  -0.001  -0.000
  0.002  -0.001   0.001  -0.015  -0.002   0.000   0.004  -0.002
  0.002  -0.000   0.001  -0.000   0.008  -0.000   0.004  -0.003
 -0.000  -0.000   0.000   0.000  -0.001   0.000   0.001   0.003
 -0.002   0.001  -0.002  -0.002  -0.011   0.000   0.001   0.004
 total augmentation occupancy for first ion, spin component:           1
  1.902  -0.303  -0.002  -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
 -0.303   0.948  -0.016  -0.011   0.006   0.008   0.004  -0.005   0.007  -0.008  -0.004   0.097   0.014   0.001  -0.002  -0.001
 -0.002  -0.016   2.058  -0.000  -0.000  -0.081   0.000   0.000   0.007  -0.012  -0.005  -0.034  -0.013   0.002  -0.000  -0.001
 -0.001  -0.011  -0.000   2.059   0.001   0.000  -0.081  -0.002  -0.036  -0.015   0.007   0.004  -0.002  -0.001   0.000   0.001
 -0.001   0.006  -0.000   0.001   2.061   0.000  -0.002  -0.082  -0.020  -0.034  -0.000  -0.008  -0.004  -0.000  -0.001  -0.000
  0.000   0.008  -0.081   0.000   0.000   0.018  -0.000   0.000  -0.006   0.006   0.002   0.020   0.005  -0.002   0.001   0.000
 -0.000   0.004   0.000  -0.081  -0.002  -0.000   0.018   0.002   0.021   0.011  -0.003  -0.005   0.001   0.004   0.002  -0.001
 -0.000  -0.005   0.000  -0.002  -0.082   0.000   0.002   0.019   0.013   0.020   0.001   0.004  -0.000   0.002   0.004   0.000
  0.000   0.007   0.007  -0.036  -0.020  -0.006   0.021   0.013   0.784   0.090   0.000  -0.014  -0.047   0.154   0.017   0.000
  0.000  -0.008  -0.012  -0.015  -0.034   0.006   0.011   0.020   0.090   0.779   0.021   0.011   0.007   0.017   0.152   0.004
  0.001  -0.004  -0.005   0.007  -0.000   0.002  -0.003   0.001   0.000   0.021   0.287  -0.001   0.000   0.000   0.004   0.051
 -0.001   0.097  -0.034   0.004  -0.008   0.020  -0.005   0.004  -0.014   0.011  -0.001   0.793   0.007  -0.003   0.001   0.000
 -0.001   0.014  -0.013  -0.002  -0.004   0.005   0.001  -0.000  -0.047   0.007   0.000   0.007   0.294  -0.010   0.001  -0.000
  0.000   0.001   0.002  -0.001  -0.000  -0.002   0.004   0.002   0.154   0.017   0.000  -0.003  -0.010   0.032   0.004   0.000
  0.000  -0.002  -0.000   0.000  -0.001   0.001   0.002   0.004   0.017   0.152   0.004   0.001   0.001   0.004   0.032   0.001
  0.000  -0.001  -0.001   0.001  -0.000   0.000  -0.001   0.000   0.000   0.004   0.051   0.000  -0.000   0.000   0.001   0.009
  0.002   0.016  -0.001   0.001   0.000   0.004  -0.001   0.001  -0.003   0.001  -0.000   0.157   0.001  -0.001   0.000   0.000
 -0.000   0.004  -0.002  -0.000   0.000   0.001   0.000  -0.000  -0.010   0.001  -0.000   0.001   0.053  -0.002   0.000  -0.000
  0.006  -0.264   0.254  -0.000  -0.053  -0.168   0.003   0.032   0.105  -0.069   0.041  -0.323  -0.155   0.028  -0.011   0.008
 -0.000  -0.792   0.059   0.002  -0.007  -0.063  -0.004   0.010  -0.162   0.247  -0.059  -0.464   0.058  -0.032   0.060  -0.011
 -0.002  -0.179   0.175   0.015   0.004  -0.121  -0.013  -0.001   0.019   0.032  -0.137  -0.328  -0.008   0.006   0.009  -0.022
 -0.008   0.136   0.020  -0.319  -0.040  -0.016   0.207   0.038   0.440   0.104  -0.064  -0.152   0.017   0.087   0.020  -0.011
  0.006   0.047   0.002   0.044   0.180  -0.001  -0.026  -0.125  -0.139  -0.332   0.039   0.046   0.002  -0.027  -0.067   0.008
 -0.003  -0.012   0.012   0.024   0.017  -0.005  -0.013  -0.005   0.049  -0.133  -0.002   0.038  -0.076   0.011  -0.029   0.001
 -0.001  -0.106  -0.050  -0.021  -0.220   0.034   0.026   0.151   0.001   0.413   0.035   0.032   0.091  -0.003   0.082   0.009
 -0.008   0.293  -0.321   0.002   0.064   0.191  -0.004  -0.035  -0.105   0.082  -0.043   0.359   0.174  -0.029   0.013  -0.008
 -0.004   0.874  -0.087  -0.006   0.011   0.073   0.006  -0.012   0.183  -0.252   0.067   0.515  -0.063   0.035  -0.063   0.012
  0.002   0.202  -0.222  -0.020  -0.005   0.137   0.014   0.002  -0.017  -0.031   0.155   0.362   0.011  -0.006  -0.009   0.025
  0.009  -0.154  -0.026   0.402   0.061   0.018  -0.236  -0.046  -0.489  -0.122   0.076   0.159  -0.017  -0.096  -0.022   0.012
 -0.006  -0.048  -0.003  -0.058  -0.229   0.001   0.031   0.142   0.159   0.368  -0.040  -0.049  -0.001   0.030   0.073  -0.009
  0.003   0.012  -0.014  -0.028  -0.021   0.006   0.014   0.007  -0.052   0.147   0.004  -0.039   0.086  -0.012   0.031  -0.001
  0.001   0.108   0.063   0.034   0.281  -0.038  -0.030  -0.171  -0.007  -0.458  -0.035  -0.037  -0.097   0.002  -0.090  -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   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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  -0.001  -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   0.001   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   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   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     -32.85     11.02
 species Ce NT=   1 L=   0     0.990    -0.096
 species Ce NT=   1 L=   1     0.969    -0.000
 species Ce NT=   1 L=   2     0.726    -0.775
 species Ce NT=   1 L=   3     0.972     0.978
 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   5.846   0.982   0.800   9.661
    2        2.031   5.836   0.961   0.781   9.610
    3        2.045   5.845   1.066   0.860   9.815
    4        2.039   5.849   1.027   0.820   9.735
    5        2.041   5.854   1.031   0.825   9.751
    6        2.037   5.841   1.017   0.811   9.707
    7        2.030   5.836   0.928   0.789   9.583
    8        2.043   5.850   1.054   0.839   9.786
    9        2.070   5.753   0.712   1.172   9.707
   10        2.050   5.842   1.095   0.885   9.872
   11        2.061   5.859   1.217   0.945  10.082
   12        2.045   5.848   1.045   0.859   9.797
   13        2.032   5.836   0.970   0.791   9.629
   14        2.027   5.838   0.907   0.763   9.536
   15        2.037   5.847   1.006   0.820   9.711
   16        2.030   5.831   0.952   0.795   9.609
   17        2.070   5.776   0.807   1.130   9.783
   18        2.041   5.841   1.020   0.850   9.752
   19        2.032   5.839   0.958   0.790   9.619
   20        2.064   5.805   1.256   0.932  10.057
   21        2.062   5.822   1.228   0.925  10.037
   22        2.037   5.839   1.006   0.816   9.698
   23        2.045   5.854   1.070   0.864   9.833
   24        2.034   5.845   0.967   0.795   9.641
   25        2.032   5.838   0.948   0.790   9.609
   26        2.028   5.838   0.926   0.769   9.561
   27        2.031   5.839   0.950   0.789   9.609
   28        2.033   5.846   0.957   0.792   9.629
   29        2.030   5.843   0.937   0.775   9.585
   30        2.034   5.846   0.976   0.799   9.655
   31        2.038   5.852   1.030   0.819   9.740
   32        2.042   5.849   1.041   0.857   9.789
   33        1.588   3.540   0.000   0.000   5.127
   34        1.576   3.494   0.000   0.000   5.071
   35        1.579   3.506   0.000   0.000   5.086
   36        1.580   3.513   0.000   0.000   5.092
   37        1.578   3.508   0.000   0.000   5.086
   38        1.579   3.497   0.000   0.000   5.076
   39        1.580   3.499   0.000   0.000   5.079
   40        1.583   3.535   0.000   0.000   5.118
   41        1.583   3.549   0.000   0.000   5.132
   42        1.573   3.479   0.000   0.000   5.053
   43        1.575   3.491   0.000   0.000   5.065
   44        1.579   3.525   0.000   0.000   5.105
   45        1.579   3.502   0.000   0.000   5.082
   46        1.579   3.426   0.000   0.000   5.005
   47        1.579   3.518   0.000   0.000   5.097
   48        1.592   3.557   0.000   0.000   5.148
   49        1.580   3.502   0.000   0.000   5.082
   50        1.579   3.517   0.000   0.000   5.095
   51        1.578   3.480   0.000   0.000   5.059
   52        1.587   3.529   0.000   0.000   5.116
   53        1.578   3.504   0.000   0.000   5.082
   54        1.580   3.490   0.000   0.000   5.070
   55        1.576   3.490   0.000   0.000   5.067
   56        1.580   3.509   0.000   0.000   5.089
   57        1.583   3.519   0.000   0.000   5.103
   58        1.581   3.533   0.000   0.000   5.114
   59        1.578   3.512   0.000   0.000   5.090
   60        1.586   3.552   0.000   0.000   5.138
   61        1.581   3.499   0.000   0.000   5.080
   62        1.580   3.518   0.000   0.000   5.098
   63        1.585   3.551   0.000   0.000   5.136
   64        1.576   3.491   0.000   0.000   5.067
   65        1.577   3.498   0.000   0.000   5.075
   66        1.581   3.493   0.000   0.000   5.074
   67        1.581   3.521   0.000   0.000   5.102
   68        1.584   3.523   0.000   0.000   5.107
   69        1.575   3.480   0.000   0.000   5.055
   70        1.585   3.538   0.000   0.000   5.123
   71        1.586   3.524   0.000   0.000   5.110
   72        1.592   3.526   0.000   0.000   5.119
   73        1.586   3.550   0.000   0.000   5.137
   74        1.576   3.471   0.000   0.000   5.048
   75        1.586   3.541   0.000   0.000   5.127
   76        1.576   3.482   0.000   0.000   5.058
   77        1.576   3.501   0.000   0.000   5.077
   78        1.584   3.540   0.000   0.000   5.124
   79        1.575   3.478   0.000   0.000   5.052
   80        1.578   3.491   0.000   0.000   5.069
   81        1.581   3.444   0.000   0.000   5.026
   82        1.599   3.587   0.000   0.000   5.186
   83        1.577   3.488   0.000   0.000   5.065
   84        1.587   3.543   0.000   0.000   5.130
   85        1.576   3.503   0.000   0.000   5.079
   86        1.581   3.529   0.000   0.000   5.110
   87        1.578   3.498   0.000   0.000   5.076
   88        1.576   3.494   0.000   0.000   5.070
   89        1.580   3.505   0.000   0.000   5.086
   90        1.587   3.534   0.000   0.000   5.120
   91        1.594   3.579   0.000   0.000   5.172
   92        1.576   3.497   0.000   0.000   5.074
   93        1.581   3.514   0.000   0.000   5.095
   94        1.579   3.519   0.000   0.000   5.098
   95        1.581   3.518   0.000   0.000   5.099
--------------------------------------------------
tot        164.909 408.031  32.048  27.046 632.033



 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   0.000  -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  -0.000   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   0.001   0.001
    9       -0.005  -0.007   0.015   0.935   0.938
   10        0.000  -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000   0.000   0.000
   13        0.000  -0.000   0.000  -0.000  -0.000
   14        0.000   0.000  -0.000  -0.003  -0.003
   15        0.000   0.000  -0.000  -0.001  -0.001
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17       -0.000   0.006  -0.041  -0.813  -0.847
   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  -0.003  -0.004
   21       -0.000  -0.001  -0.001  -0.004  -0.006
   22       -0.000  -0.000   0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000  -0.001  -0.002
   27       -0.000   0.000  -0.000  -0.001  -0.001
   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  -0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000  -0.000
   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   0.001   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   0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   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  -0.000   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  -0.000   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  -0.002   0.000   0.000  -0.002
   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   0.001   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  -0.008   0.000   0.000  -0.009
   72       -0.000  -0.002   0.000   0.000  -0.002
   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   0.017   0.000   0.000   0.018
   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   0.003   0.000   0.000   0.003
   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   0.000   0.000   0.000   0.000
   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   0.000   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         -0.006   0.007  -0.028   0.110   0.084

    CHARGE:  cpu time      0.0764: real time      0.0764
    FORLOC:  cpu time      0.0181: real time      0.0187
    FORHF :  cpu time     55.3432: real time     55.3780
    FORNL :  cpu time      0.6734: real time      0.6735
    STRESS:  cpu time      2.0393: real time      2.0412
    FORCOR:  cpu time      0.2750: real time      0.2750
    FORHAR:  cpu time      0.0273: real time      0.0275
    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  -18034.95811-18272.70628-18284.47101   314.76598   -11.23247  -220.62307
  Hartree  3857.27253  3672.49586  3694.14037    72.17285     0.88115  -102.14155
  E(xc)   -2774.01563 -2774.17883 -2774.36597     0.99263    -0.02458    -0.34694
  Local   -2043.12339 -1623.89247 -1633.69301  -375.55274     9.35461   316.16475
  n-local   718.27338   721.46172   724.33147   -13.46427     1.33551     6.29441
  augment  -567.47958  -567.80363  -567.94650    -3.14154    -0.80869     0.24785
  Kinetic 15551.93792 15554.15340 15539.87079    18.50395    -1.50846    -8.24228
  Fock     -987.82016  -985.56570  -984.42935    -3.32360     0.80706     3.93053
  -------------------------------------------------------------------------------------
  Total      80.25907    84.13616    73.60889    10.95327    -1.19587    -4.71631
  in kB     104.04960   109.07594    95.42816    14.20005    -1.55036    -6.11433
  external pressure =      102.85 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
 -----------------------------------------------------------------------------------------------
   -.694E+02 -.267E+02 -.503E+02   0.706E+02 0.273E+02 0.509E+02   0.131E+00 -.958E+00 -.583E+00   0.202E-02 0.311E-02 0.194E-02
   -.475E+02 -.332E+02 -.350E+02   0.453E+02 0.347E+02 0.353E+02   0.182E+01 -.778E+00 -.322E+00   -.395E-02 -.215E-02 0.124E-02
   0.220E+02 -.357E+02 -.720E+02   -.256E+02 0.369E+02 0.729E+02   0.474E+00 0.561E-01 0.247E+01   -.468E-02 0.330E-02 0.226E-02
   0.459E+02 -.442E+02 -.346E+02   -.457E+02 0.453E+02 0.335E+02   0.105E+00 -.508E+00 0.112E+01   -.151E-02 0.113E-02 -.627E-03
   0.248E+02 -.816E+02 -.223E+02   -.250E+02 0.815E+02 0.231E+02   0.208E-01 0.361E+00 -.166E+01   0.492E-02 -.384E-02 -.120E-02
   -.577E+02 -.328E+02 -.792E+02   0.591E+02 0.302E+02 0.800E+02   0.436E+00 0.304E+01 -.132E+01   0.316E-02 -.410E-02 0.586E-03
   0.763E+02 0.778E+02 -.327E+02   -.752E+02 -.786E+02 0.339E+02   -.142E+01 -.235E+00 -.106E+00   -.216E-02 0.198E-02 -.361E-03
   0.349E+02 -.576E+02 -.355E+02   -.345E+02 0.561E+02 0.359E+02   -.117E+01 0.432E+00 0.146E+01   0.476E-02 0.468E-02 0.349E-02
   -.210E+02 -.295E+03 -.944E+02   0.230E+02 0.291E+03 0.951E+02   0.120E+01 0.415E+01 -.920E+00   0.817E-02 -.294E-02 0.573E-02
   0.395E+02 -.198E+02 0.167E+03   -.428E+02 0.167E+02 -.164E+03   0.162E+01 0.257E+01 -.344E+01   -.581E-02 -.331E-02 0.282E-02
   -.460E+02 -.103E+03 0.119E+03   0.496E+02 0.104E+03 -.121E+03   -.106E+01 0.179E+01 -.183E+01   0.844E-04 0.512E-02 -.258E-02
   0.141E+03 0.837E+02 0.179E+02   -.143E+03 -.842E+02 -.199E+02   -.115E+01 -.145E+01 0.116E+01   -.547E-02 -.151E-02 -.162E-02
   -.674E+02 -.571E+02 0.907E+01   0.655E+02 0.586E+02 -.944E+01   0.188E+01 0.620E-01 -.305E+00   -.211E-02 0.159E-02 -.162E-02
   0.436E+02 0.207E+02 -.305E+02   -.434E+02 -.207E+02 0.302E+02   -.524E+00 0.189E+00 -.392E+00   -.444E-02 -.104E-02 -.363E-02
   0.379E+02 0.874E+02 -.604E+02   -.380E+02 -.873E+02 0.589E+02   -.153E+01 -.661E+00 0.616E+00   0.233E-02 0.440E-02 -.293E-02
   -.503E+02 -.240E+02 -.357E-01   0.486E+02 0.246E+02 0.576E+00   0.102E+01 -.222E+00 -.611E+00   -.289E-02 -.456E-02 0.303E-02
   -.120E+03 0.140E+03 -.228E+03   0.119E+03 -.140E+03 0.226E+03   0.342E+00 -.290E+00 0.281E+01   0.193E-01 -.161E-01 0.932E-02
   -.560E+02 0.333E+02 -.102E+02   0.575E+02 -.338E+02 0.118E+02   0.738E+00 0.183E+01 0.120E+00   0.424E-02 0.270E-02 0.354E-02
   0.866E+02 -.455E+02 0.934E+01   -.867E+02 0.449E+02 -.120E+02   -.833E+00 0.126E+01 0.112E+01   -.469E-03 0.215E-02 0.361E-03
   -.180E+03 -.250E+03 0.217E+03   0.178E+03 0.247E+03 -.216E+03   0.317E+01 0.377E+01 -.304E+01   0.768E-02 -.218E-03 -.286E-02
   0.142E+03 0.219E+03 0.193E+03   -.139E+03 -.215E+03 -.192E+03   -.264E+01 -.386E+01 -.245E+01   -.881E-03 -.654E-02 -.374E-02
   0.818E+02 -.511E+02 0.510E+02   -.820E+02 0.521E+02 -.525E+02   -.254E+01 0.103E+01 0.113E+01   -.286E-02 0.111E-02 0.277E-03
   0.109E+02 -.489E+02 0.227E+01   -.112E+02 0.489E+02 0.451E+00   0.682E+00 0.114E+01 -.803E+00   0.221E-02 0.221E-02 -.262E-02
   -.238E+02 -.490E+02 0.688E+02   0.257E+02 0.496E+02 -.689E+02   -.671E+00 -.811E-01 -.963E+00   0.434E-03 -.851E-03 -.353E-02
   0.285E+02 0.649E+02 -.365E+02   -.288E+02 -.636E+02 0.404E+02   -.121E+01 -.108E+01 -.999E+00   -.266E-02 -.149E-02 -.211E-02
   -.413E+01 0.445E+02 0.500E+02   0.481E+01 -.446E+02 -.497E+02   0.131E+00 -.603E-02 -.533E+00   -.367E-02 0.433E-02 0.192E-02
   -.132E+03 0.876E+01 0.525E+02   0.132E+03 -.113E+02 -.543E+02   0.974E+00 0.112E+01 0.122E+01   -.268E-02 -.183E-02 0.262E-02
   0.350E+01 0.928E+02 0.703E+02   -.180E+01 -.946E+02 -.736E+02   0.648E-02 0.430E+00 0.968E+00   0.274E-02 0.291E-02 0.189E-02
   0.474E+02 -.165E+02 -.644E+02   -.480E+02 0.165E+02 0.661E+02   -.146E+00 -.586E+00 0.125E+01   -.654E-03 -.187E-02 -.225E-02
   -.209E+02 0.464E+02 0.200E+02   0.210E+02 -.468E+02 -.194E+02   0.224E+00 0.303E+00 -.256E+00   0.298E-02 -.223E-02 -.368E-02
   -.521E+02 0.659E+02 -.488E+02   0.523E+02 -.673E+02 0.497E+02   0.689E-01 -.320E-01 -.600E+00   0.130E-02 0.123E-02 -.223E-02
   0.222E+02 0.307E+02 -.369E+02   -.230E+02 -.309E+02 0.381E+02   -.695E-01 0.270E+00 0.760E+00   -.121E-02 0.168E-02 -.173E-02
   -.618E+02 0.198E+02 0.636E+02   0.635E+02 -.201E+02 -.654E+02   0.175E+01 0.719E+00 0.305E+00   -.297E-02 -.128E-02 0.798E-03
   -.508E+02 0.835E+02 0.410E+02   0.535E+02 -.839E+02 -.432E+02   -.273E+01 -.924E+00 0.204E+01   -.127E-02 0.198E-02 0.284E-02
   -.448E+02 -.154E+02 0.563E+02   0.482E+02 0.164E+02 -.589E+02   -.376E+01 -.160E+01 0.219E+01   0.143E-02 -.143E-02 -.521E-03
   0.344E+02 0.171E+02 0.470E+02   -.348E+02 -.168E+02 -.475E+02   0.115E+01 0.148E+01 0.129E-01   -.100E-02 -.222E-02 0.596E-03
   0.360E+02 -.267E+02 0.205E+02   -.397E+02 0.297E+02 -.212E+02   0.355E+01 -.301E+01 0.359E+00   -.163E-02 0.154E-02 0.560E-03
   0.454E+01 -.632E+02 0.640E+02   -.288E+01 0.624E+02 -.655E+02   -.284E+01 0.156E+01 0.423E+00   0.234E-02 0.219E-03 0.103E-02
   0.614E+01 0.417E+02 0.234E+02   -.520E+01 -.453E+02 -.235E+02   0.522E+00 0.338E+01 0.100E+01   -.138E-02 -.109E-02 -.194E-02
   -.122E+02 0.266E+02 -.180E+02   0.132E+02 -.254E+02 0.206E+02   -.146E+00 -.273E+01 -.265E+01   -.133E-02 0.358E-04 -.294E-03
   0.335E+02 -.548E+01 0.119E+02   -.347E+02 0.550E+01 -.107E+02   0.836E+00 -.286E+00 -.191E+01   0.455E-03 0.135E-02 -.418E-03
   -.277E+01 0.125E+02 -.231E+02   0.415E+01 -.126E+02 0.236E+02   -.114E+01 -.455E-01 -.772E+00   -.169E-02 -.105E-02 -.963E-03
   0.187E+02 0.165E+02 -.332E+02   -.190E+02 -.150E+02 0.349E+02   0.206E+00 -.165E+01 -.182E+01   0.613E-04 0.468E-03 -.215E-02
   0.152E+01 -.853E+01 -.511E+02   -.330E+01 0.823E+01 0.512E+02   0.727E+00 0.974E-01 -.135E+00   -.464E-03 -.444E-02 -.186E-02
   0.770E+01 0.236E+02 0.310E+02   -.773E+01 -.220E+02 -.312E+02   -.110E+01 -.233E+01 0.233E+00   0.167E-02 0.343E-02 0.101E-02
   0.157E+02 -.854E+02 0.101E+02   -.143E+02 0.820E+02 -.643E+01   -.219E+01 0.596E+01 -.397E+01   -.331E-02 0.227E-02 -.836E-03
   0.186E+02 0.462E+02 0.319E+02   -.195E+02 -.453E+02 -.337E+02   0.610E+00 -.686E+00 0.173E+01   0.138E-02 -.828E-03 -.823E-03
   -.875E+02 0.406E+02 0.477E+01   0.932E+02 -.451E+02 -.402E+01   -.297E+01 0.233E+01 0.695E+00   -.394E-03 0.118E-02 -.844E-03
   0.230E+02 0.231E+02 -.155E+02   -.248E+02 -.256E+02 0.170E+02   0.241E+01 0.172E+01 -.764E+00   -.120E-02 0.405E-05 -.648E-03
   -.699E+00 -.470E+01 0.481E+01   0.103E+01 0.405E+01 -.388E+01   -.574E+00 0.412E+00 -.140E+01   0.162E-02 -.134E-02 -.144E-02
   -.118E+02 0.247E+02 -.695E+02   0.103E+02 -.274E+02 0.725E+02   0.187E+01 0.324E+01 -.180E+01   -.102E-03 -.310E-03 -.950E-03
   0.340E+02 -.198E+02 0.373E+01   -.351E+02 0.211E+02 -.392E+01   0.118E+00 -.184E+00 -.527E+00   -.104E-02 0.103E-02 -.593E-03
   0.379E+02 -.604E+02 0.245E+01   -.391E+02 0.627E+02 -.343E+01   0.708E+00 -.155E+01 0.874E+00   0.488E-03 -.321E-03 -.123E-02
   0.376E+02 0.186E+02 -.888E+02   -.396E+02 -.211E+02 0.950E+02   0.196E+01 0.221E+01 -.573E+01   -.172E-02 -.214E-02 0.254E-02
   0.219E+02 0.307E+02 0.309E+01   -.245E+02 -.325E+02 -.334E+01   0.278E+01 0.173E+01 0.126E+00   -.253E-02 0.443E-03 0.308E-03
   0.538E+02 0.206E+02 -.137E+01   -.573E+02 -.199E+02 -.209E+01   0.253E+01 -.105E+01 0.338E+01   0.202E-03 0.245E-02 0.282E-03
   -.409E+02 -.647E+02 0.425E+02   0.450E+02 0.633E+02 -.451E+02   -.430E+01 0.182E+01 0.229E+01   0.100E-02 0.879E-03 -.229E-02
   -.136E+02 -.317E+01 -.286E+02   0.130E+02 0.537E+01 0.298E+02   0.587E+00 -.172E+01 -.945E+00   0.111E-02 0.145E-02 -.905E-03
   -.313E+02 -.686E+01 -.670E+01   0.324E+02 0.574E+01 0.650E+01   -.142E+01 0.242E+00 0.361E+00   -.557E-03 0.809E-04 -.516E-04
   0.113E+02 0.803E+02 -.178E+02   -.124E+02 -.825E+02 0.141E+02   0.221E-01 0.123E+01 0.199E+01   0.508E-02 0.481E-03 -.923E-03
   0.378E+02 0.414E+02 -.164E+02   -.428E+02 -.447E+02 0.179E+02   0.388E+01 0.245E+01 -.221E+01   -.284E-03 0.215E-02 0.847E-03
   -.134E+02 -.452E+02 0.123E+02   0.160E+02 0.464E+02 -.134E+02   -.178E+01 -.821E+00 0.460E+00   -.229E-02 -.524E-03 0.646E-03
   -.404E+02 -.824E+02 -.382E+02   0.414E+02 0.853E+02 0.345E+02   0.476E+00 -.215E+01 0.371E+01   0.313E-02 0.339E-03 0.243E-02
   0.986E+01 -.819E+02 -.612E+02   -.881E+01 0.857E+02 0.646E+02   -.147E+01 -.329E+01 -.328E+01   -.183E-02 0.823E-03 0.293E-02
   0.208E+02 -.183E+01 0.829E+01   -.232E+02 0.107E+01 -.875E+01   0.206E+01 0.825E+00 0.109E+00   -.336E-02 -.151E-02 0.607E-03
   0.131E+02 0.106E+02 0.422E+01   -.171E+02 -.143E+02 -.238E+01   0.541E+01 0.345E+01 -.190E+01   -.244E-02 -.248E-03 0.562E-03
   0.282E+02 -.288E+02 -.700E+02   -.282E+02 0.279E+02 0.727E+02   -.390E+00 0.956E+00 -.876E+00   0.743E-03 -.986E-03 0.556E-03
   -.321E+02 0.739E+01 -.154E+03   0.328E+02 -.112E+02 0.157E+03   -.942E+00 0.335E+01 -.377E+00   0.454E-02 -.322E-02 0.460E-02
   -.344E+02 0.392E+02 0.144E+02   0.366E+02 -.403E+02 -.157E+02   -.107E+01 0.527E+00 0.547E+00   0.441E-03 -.663E-03 0.855E-03
   -.256E+02 0.409E+02 -.162E+02   0.287E+02 -.440E+02 0.142E+02   -.188E+01 0.107E+01 0.210E+01   -.161E-02 0.148E-02 0.387E-03
   -.856E+01 -.973E+02 0.114E+02   0.553E+01 0.922E+02 -.791E+01   0.239E+01 0.699E+01 -.394E+01   0.276E-02 0.387E-02 -.983E-03
   0.204E+03 0.789E+02 0.359E+02   -.212E+03 -.815E+02 -.335E+02   0.342E+01 0.553E-01 -.162E+01   -.436E-02 -.202E-02 -.283E-03
   -.267E+02 0.902E+01 0.605E+02   0.287E+02 -.106E+02 -.644E+02   -.619E+00 0.145E+01 0.320E+01   -.237E-02 -.544E-04 0.100E-02
   -.200E+02 -.814E+02 0.253E+02   0.197E+02 0.846E+02 -.289E+02   0.128E+01 -.239E+01 0.517E+01   -.103E-02 0.685E-03 -.184E-02
   0.713E+01 0.387E+01 -.279E+02   -.814E+01 -.375E+01 0.257E+02   0.183E+01 0.329E+00 0.343E+01   -.157E-02 -.988E-03 -.524E-03
   0.204E+02 -.531E+02 -.932E+01   -.209E+02 0.564E+02 0.892E+01   0.326E+00 -.274E+01 0.667E+00   -.117E-02 -.601E-04 -.597E-03
   0.599E+01 0.296E+01 -.338E+02   -.608E+01 0.768E+00 0.323E+02   -.520E+00 -.297E+01 0.185E+01   -.109E-02 0.187E-02 -.144E-02
   -.565E+02 0.173E+02 -.324E+02   0.606E+02 -.173E+02 0.341E+02   -.326E+01 -.230E+00 -.135E+01   0.165E-02 0.299E-02 0.799E-03
   -.947E+02 -.540E+02 0.212E+02   0.954E+02 0.549E+02 -.189E+02   0.910E-01 0.234E+00 -.237E+01   0.209E-02 -.373E-02 0.322E-02
   0.460E+02 0.117E+03 0.644E+02   -.472E+02 -.116E+03 -.665E+02   0.722E-01 -.151E+01 0.893E+00   0.378E-02 -.278E-02 0.271E-02
   -.380E+02 0.208E+02 0.431E+02   0.398E+02 -.156E+02 -.460E+02   -.915E+00 -.780E+01 0.277E+01   -.528E-03 0.249E-02 0.384E-03
   0.589E+02 0.220E+02 -.308E+02   -.666E+02 -.314E+02 0.391E+02   0.442E+01 0.620E+01 -.552E+01   0.146E-02 0.927E-04 -.100E-02
   0.867E+01 -.307E+01 0.994E+02   -.910E+01 0.357E+01 -.985E+02   -.338E+00 -.873E+00 -.817E+00   0.153E-02 -.145E-02 -.349E-02
   -.408E+02 -.173E+02 -.140E+02   0.452E+02 0.243E+02 0.181E+02   -.195E+01 -.528E+01 -.260E+01   -.553E-03 -.781E-03 -.890E-03
   0.103E+02 -.372E+02 0.917E+01   -.105E+02 0.369E+02 -.831E+01   0.551E+00 0.133E+01 -.148E+01   -.105E-02 0.962E-03 -.442E-03
   -.922E+01 -.327E+02 0.509E+00   0.750E+01 0.328E+02 -.253E+01   0.178E+01 -.195E-01 0.160E+01   0.132E-02 0.867E-04 -.596E-03
   -.321E+02 -.317E+02 0.107E+01   0.336E+02 0.344E+02 -.267E+01   -.101E+01 -.200E+01 0.164E+01   -.411E-03 -.111E-02 -.553E-03
   -.439E+01 0.483E+02 -.290E+02   0.608E+01 -.496E+02 0.294E+02   -.109E+01 0.685E+00 -.678E+00   -.144E-02 0.168E-03 -.103E-02
   0.299E+01 0.207E+02 0.319E+02   -.108E+01 -.205E+02 -.337E+02   -.219E+01 -.991E+00 0.186E+01   0.655E-03 0.239E-02 0.101E-02
   -.108E+02 0.656E+02 0.480E+02   0.128E+02 -.695E+02 -.498E+02   -.179E+01 0.301E+01 0.164E+00   0.452E-03 0.207E-04 -.140E-03
   0.303E+02 0.371E+02 -.502E+01   -.326E+02 -.394E+02 0.820E+01   -.178E+00 -.285E-01 -.158E+01   0.102E-02 0.166E-02 -.870E-03
   0.206E+02 0.120E+02 -.224E+02   -.214E+02 -.136E+02 0.226E+02   0.900E+00 0.129E+01 0.122E+00   0.342E-03 -.122E-02 -.219E-02
   -.230E+02 0.466E+02 -.145E+02   0.252E+02 -.489E+02 0.123E+02   -.212E+01 0.184E+01 0.192E+01   0.154E-02 -.124E-03 -.180E-02
   -.229E+02 0.189E+02 -.477E+02   0.211E+02 -.190E+02 0.507E+02   0.193E+01 -.883E+00 -.219E+01   -.207E-03 0.116E-02 -.379E-03
   0.230E+02 0.450E+02 -.345E+02   -.233E+02 -.490E+02 0.372E+02   -.214E+00 0.285E+01 -.258E+01   0.271E-03 0.133E-02 -.101E-02
 -----------------------------------------------------------------------------------------------
   -.746E+01 -.352E+02 0.182E+02   -.142E-13 -.412E-12 0.121E-12   0.634E+01 0.283E+02 -.125E+02   0.126E-01 -.499E-02 -.453E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.34931      0.17396      0.02161         1.354751     -0.759841     -0.071947
      7.99690      2.79140     -0.03025         0.097439      0.452430     -0.094923
      8.17710      0.02327      2.36329        -3.105482      1.400889      4.260977
      0.02793      0.09148     10.48416         0.296919      0.402620      0.310629
      2.61201      2.67927     -0.05282        -0.172927      0.317884     -1.345526
      5.33692      5.24401      0.05850         2.044447      1.435015     -0.957249
      8.08744      8.13699     10.62594        -0.801215     -1.076512      1.130819
      2.72074     -0.06290      2.53626        -1.158678     -1.046362      2.430047
      5.05548      2.37697      2.99081         4.478707      0.035765     -1.603502
      8.08742      5.38623      2.76794        -0.957364      0.433526     -2.301345
      5.35088     10.43442      5.50288         2.229651      4.334695     -5.203425
      8.11082      2.76952      5.27454        -2.809833     -2.516882     -0.502389
      7.96264      0.02467      7.95488         0.502740      1.652852     -0.860554
      0.04363      5.39583      0.09173        -0.452634      0.317323     -0.813964
      2.88938      8.11558      0.07743        -2.099434     -0.758911     -0.745187
      0.03934      2.61177      2.69450        -0.403857      0.288778     -0.333933
      2.70485      5.31056      2.64876        -0.744999      0.844586      0.682764
      5.32326      7.95097      2.70405         2.560082      2.002725      2.012422
      0.03830     -0.01817      5.35497        -1.226936      1.086266     -1.261897
      2.65464      2.52283      5.53745         2.273683      2.158029     -2.606282
      5.38996      5.55807      5.61092        -0.926070     -1.098862     -1.842517
      8.17950      8.02823      5.26542        -3.547459      2.523596     -0.049358
      2.71002     -0.02048      8.05163         0.633412      1.550051      1.711462
      5.31340      2.68597      8.07373         1.035727      0.488037     -1.429823
      8.11239      5.43827      7.92066        -1.938270     -0.143747      2.599134
      0.00137      8.15442      2.64142         0.885357     -0.051051     -0.358003
     -0.01236      5.51942      5.33384         0.534002     -1.050042     -0.284533
      2.60830      8.18733      5.48942         1.758935     -1.180322     -2.125842
     -0.00056      2.86636      7.77875        -0.785676     -0.697644      3.319297
      2.66727      5.46739      8.14303         0.341642      0.017224      0.334455
      5.36086      8.15083      8.14447         0.375279     -1.449212      0.089630
      0.06543      8.09341      8.04747        -0.997651      0.223433      2.262387
      9.26552      4.23536      4.27666         3.834709      0.488870     -1.556263
      1.28111      6.97219      4.11571        -0.370499     -1.505437      0.116552
      1.37362      4.31395      6.69511        -0.955143     -0.878135     -0.086871
      6.59931      6.49312      4.03455         0.938169      1.968083     -0.552301
      9.46697      9.45804      4.00614         0.409027     -0.466039     -0.293813
      1.52961      1.18322      4.11123        -1.627958      0.985737     -1.084180
      6.50973      3.97156      6.55150         1.567251      0.345458      1.143410
      9.33348      6.91535      6.71634         0.862916     -2.021967     -0.481534
      1.30110      9.56784      6.79680        -0.158366     -0.309159     -0.991888
      9.34900      4.10219      9.39883         0.082537     -0.185181     -0.490156
      1.36832      6.84191      9.53752        -0.142538     -0.420493     -0.405582
      1.49426      3.95693      1.38075        -0.977265     -0.213710     -0.059179
      4.05354      9.32335      3.94610        -1.325705     -1.029479      0.070345
      6.86709      0.91280      4.01792        -1.125691      3.517918     -0.884542
      3.97993      6.82782      6.94817        -0.224709      0.063442      0.232848
      6.57983      9.40949      6.72151         2.410097     -1.868136      1.568241
      9.42050      1.46797      6.48826         0.999695     -0.575853      0.655041
      3.97701      4.08910      9.29898        -0.342844     -0.185619     -0.695083
      6.64644      6.61894      9.11284         0.642901      1.013561      0.998324
      9.60522      9.21821      9.45049        -1.000983      1.175502     -0.822289
      1.38309      1.40605      9.14143        -0.382563      0.589508      0.018803
      6.80132      4.11941      1.26677         0.233645      0.066769     -0.369142
      9.38845      6.87359      1.36101         0.702121      0.225635     -0.111439
      1.44892      9.37105      1.30466        -0.640773     -0.537683      0.421669
      4.04914      1.28298      6.85024        -0.835180      0.701247      0.041290
      4.10111      9.43070      9.38422         0.048662      0.235072      0.181345
      6.78492      1.51295      9.30501        -0.456286     -0.867334      0.224193
      4.10153      6.69100      1.62825        -1.100463     -0.814646     -1.472266
      6.83671      9.50538      1.25125        -0.563460     -0.524328     -1.027663
      9.35216      1.48417      1.19868         0.553643      0.278620     -0.630384
      3.78177      1.31737      1.35375         1.563931      0.495544      0.599281
      6.61033      1.43906      1.32676        -0.653380      0.042427     -0.389426
      9.57003      4.09441      1.50402         0.010495      0.179190     -0.352264
      9.33728      1.44628      3.87590         2.200258      0.232868     -0.350245
      1.30008      1.29549      1.03371        -0.445828      0.272934      1.776256
      4.08315      3.89694      1.01328        -0.434767      0.063971      3.040938
      6.61460      6.86386      1.28343         0.918469     -0.478154     -0.704294
      9.45812      9.64574      1.13912         0.868777     -1.891290      0.453733
      3.99303      0.95295      4.24786        -0.305579      2.979053     -1.050201
      7.09705      4.13355      3.94797        -4.558151     -2.554755      0.466740
      9.33519      6.79332      4.02289         1.285641      0.151570     -0.191902
      6.60348      1.28165      6.47950         1.137179      0.467262      2.386863
      9.30080      4.13385      6.59756         1.125023      0.514609      1.764900
      9.45750      1.27744      9.09429        -0.172803      0.243419      0.378174
      1.46579      6.61363      1.37236        -0.697429      0.336584      0.568301
      4.11343      9.46127      1.26805         0.330366     -0.280923      0.208651
      1.19433      3.79250      4.14609         0.902732      1.231328     -0.369251
      4.06032      6.81026      4.40470        -1.162448     -0.865004     -1.097094
      6.69523      9.44005      3.94382         0.741691     -3.853799      0.319710
      1.43813      1.58160      6.60873        -2.613698     -2.231907      1.951287
      3.98784      4.06789      6.54581        -0.835466     -0.522107     -0.045461
      6.58512      6.80120      6.59413         2.238486      0.964662      1.113069
      9.31242      9.33950      6.78702         0.452578      1.346645     -0.856930
      4.02016      1.36950      9.48477         0.340268      0.070708     -0.192275
      6.63004      4.01419      9.29303         0.350054      0.385416      0.280505
      9.30840      6.73821      9.39566         0.446156     -0.625757     -0.325329
      1.37640      9.50875      4.02604        -0.619092     -1.003320      0.316547
      1.36141      6.90288      6.91957        -0.098848     -0.504448     -1.672034
      4.05188      9.49087      6.73267        -2.496107     -2.421490      1.387052
      1.23738      4.12949      9.32174         0.209614     -0.139587      0.329985
      4.07799      6.77968      9.60213        -0.247117     -0.135619     -0.063934
      6.71163      9.63862      9.31431         0.456585     -1.171757      0.508558
      1.54325      9.53174      9.42160        -0.566828     -0.686835     -0.199219
 -----------------------------------------------------------------------------------
    total drift:                                0.083322      0.033320     -0.032808


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.02731977 eV

  energy  without entropy=    -1005.02731977  energy(sigma->0) =    -1005.02731977

 d Force = 0.1484977E+01[ 0.740E+00, 0.223E+01]  d Energy = 0.8433205E+00 0.642E+00
 d Force = 0.5749101E+02[ 0.398E+02, 0.752E+02]  d Ewald  = 0.5757925E+02-0.882E-01


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


    POTLOK:  cpu time      4.0241: real time      4.0264


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




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


    WAVPRE:  cpu time      0.0327: real time      0.0784
    FEWALD:  cpu time      0.0064: real time      0.0064

 real space projection operators:
  total allocation   :      64551.88 KBytes
  max/ min on nodes  :       4820.25       3682.06

    ORTHCH:  cpu time      0.2151: real time      0.2151
     LOOP+:  cpu time   1322.9595: real time   1324.3691


--------------------------------------- Ionic step       11  -------------------------------------------




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


    POTLOK:  cpu time      0.2702: real time      0.2703
    SETDIJ:  cpu time      3.6972: real time      3.6990
     EDDAV:  cpu time     26.5186: real time     26.5375
       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     30.5665: real time     30.5874

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.6819452E+02  (-0.3855067E+03)
 number of electron     761.9999969 magnetization      -0.0000001
 augmentation part      -16.0500904 magnetization       0.1447826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -11005.13887068
  -exchange      EXHF   =      2062.90526661
  -V(xc)+E(xc)   XCENC  =      1529.78927913
  PAW double counting   =     62309.33947057   -61702.93092652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4604.61136688
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -936.83261367 eV

  energy without entropy =     -936.83261367  energy(sigma->0) =     -936.83261367
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2788: real time      0.2971
    SETDIJ:  cpu time      3.7669: real time      3.7682
     EDDAV:  cpu time     27.4707: real time     27.4898
       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     31.5960: real time     31.6348

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.7245375E+02  (-0.3873168E+02)
 number of electron     761.9999963 magnetization       0.0000000
 augmentation part      -16.1768205 magnetization       0.1459703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10919.49037257
  -exchange      EXHF   =      2053.95474349
  -V(xc)+E(xc)   XCENC  =      1525.33863391
  PAW double counting   =     62759.99536044   -62154.20331801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4748.69594432
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.28636296 eV

  energy without entropy =    -1009.28636296  energy(sigma->0) =    -1009.28636296
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2777: real time      0.2946
    SETDIJ:  cpu time      3.7196: real time      3.7215
     EDDAV:  cpu time     27.5442: real time     27.5629
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6224: real time     31.6598

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.4850597E+01  (-0.3430077E+01)
 number of electron     761.9999960 magnetization      -0.0000000
 augmentation part      -15.7902120 magnetization       0.1897577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10982.18658393
  -exchange      EXHF   =      2079.97803339
  -V(xc)+E(xc)   XCENC  =      1529.42066555
  PAW double counting   =     62541.68393961   -61934.44495663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4722.40259248
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.13696038 eV

  energy without entropy =    -1014.13696038  energy(sigma->0) =    -1014.13696038
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2937
    SETDIJ:  cpu time      3.7278: real time      3.7296
     EDDAV:  cpu time     27.7594: real time     27.7786
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0787
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.8454: real time     31.8826

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.3832619E+00  (-0.1025720E+01)
 number of electron     761.9999958 magnetization      -0.0000000
 augmentation part      -15.8640716 magnetization       0.2617403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -11004.28189257
  -exchange      EXHF   =      2073.64808180
  -V(xc)+E(xc)   XCENC  =      1530.52136214
  PAW double counting   =     62277.20017796   -61669.99842509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.65753679
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.75369845 eV

  energy without entropy =    -1013.75369845  energy(sigma->0) =    -1013.75369845
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2772: real time      0.2948
    SETDIJ:  cpu time      3.7245: real time      3.7262
     EDDAV:  cpu time     27.6732: real time     27.6911
       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     31.7548: real time     31.7921

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.1126384E+00  (-0.4776244E+00)
 number of electron     761.9999957 magnetization      -0.0000000
 augmentation part      -16.2085142 magnetization       0.2803164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10995.90594621
  -exchange      EXHF   =      2068.24814089
  -V(xc)+E(xc)   XCENC  =      1529.90127126
  PAW double counting   =     62085.89717317   -61479.03437780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.78713230
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.86633689 eV

  energy without entropy =    -1013.86633689  energy(sigma->0) =    -1013.86633689
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2937: real time      0.2944
    SETDIJ:  cpu time      3.7317: real time      3.7331
     EDDAV:  cpu time     28.2096: real time     28.2292
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.3160: real time     32.3377

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.2151977E-01  (-0.1529196E+00)
 number of electron     761.9999956 magnetization      -0.0000000
 augmentation part      -16.2587785 magnetization       0.2516395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10996.97861750
  -exchange      EXHF   =      2071.20569755
  -V(xc)+E(xc)   XCENC  =      1530.16893100
  PAW double counting   =     61960.37415822   -61352.95754938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.51501066
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.88785667 eV

  energy without entropy =    -1013.88785667  energy(sigma->0) =    -1013.88785667
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2936
    SETDIJ:  cpu time      3.7254: real time      3.7272
     EDDAV:  cpu time     27.9610: real time     27.9804
       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     32.0480: real time     32.0816

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) :-0.5192512E-01  (-0.8140840E-01)
 number of electron     761.9999956 magnetization      -0.0000000
 augmentation part      -16.2314881 magnetization       0.2333230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.29914652
  -exchange      EXHF   =      2071.35947153
  -V(xc)+E(xc)   XCENC  =      1530.32172454
  PAW double counting   =     61865.96760749   -61258.19409010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4698.90988282
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.93978178 eV

  energy without entropy =    -1013.93978178  energy(sigma->0) =    -1013.93978178
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2773: real time      0.2951
    SETDIJ:  cpu time      3.7243: real time      3.7262
     EDDAV:  cpu time     28.1536: real time     28.1731
       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     32.2361: real time     32.2753

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.1573125E-01  (-0.2764889E-01)
 number of electron     761.9999956 magnetization      -0.0000000
 augmentation part      -16.2696731 magnetization       0.2308677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10997.49911464
  -exchange      EXHF   =      2070.76777309
  -V(xc)+E(xc)   XCENC  =      1530.24449378
  PAW double counting   =     61812.33106018   -61204.50713797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.10712157
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.95551303 eV

  energy without entropy =    -1013.95551303  energy(sigma->0) =    -1013.95551303
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2953
    SETDIJ:  cpu time      3.7230: real time      3.7248
     EDDAV:  cpu time     27.9498: real time     27.9696
       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     32.0311: real time     32.0698

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) :-0.1113640E-01  (-0.1563017E-01)
 number of electron     761.9999956 magnetization      -0.0000000
 augmentation part      -16.3145239 magnetization       0.2408767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.55741617
  -exchange      EXHF   =      2071.14097291
  -V(xc)+E(xc)   XCENC  =      1530.27390570
  PAW double counting   =     61776.15627681   -61168.19806194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4698.59686084
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.96664943 eV

  energy without entropy =    -1013.96664943  energy(sigma->0) =    -1013.96664943
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2951
    SETDIJ:  cpu time      3.7214: real time      3.7232
     EDDAV:  cpu time     28.2122: real time     28.2312
       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     32.2963: real time     32.3307

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.6723241E-02  (-0.6292728E-02)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3425908 magnetization       0.2489146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.78177393
  -exchange      EXHF   =      2071.14124258
  -V(xc)+E(xc)   XCENC  =      1530.27432878
  PAW double counting   =     61754.96396345   -61146.83684036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4698.54882729
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.97337267 eV

  energy without entropy =    -1013.97337267  energy(sigma->0) =    -1013.97337267
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2937: real time      0.2948
    SETDIJ:  cpu time      3.7213: real time      3.7228
     EDDAV:  cpu time     28.1024: real time     28.1230
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1982: real time     32.2214

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.3281314E-02  (-0.3940605E-02)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3624442 magnetization       0.2527272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.61938952
  -exchange      EXHF   =      2071.08611010
  -V(xc)+E(xc)   XCENC  =      1530.25642262
  PAW double counting   =     61740.97867135   -61132.69502215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4698.79798050
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.97665398 eV

  energy without entropy =    -1013.97665398  energy(sigma->0) =    -1013.97665398
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2953
    SETDIJ:  cpu time      3.7198: real time      3.7218
     EDDAV:  cpu time     27.6938: real time     27.7128
       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     31.7739: real time     31.8106

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.2487666E-02  (-0.2197803E-02)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3704753 magnetization       0.2517742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.49927499
  -exchange      EXHF   =      2071.11962107
  -V(xc)+E(xc)   XCENC  =      1530.24693692
  PAW double counting   =     61732.89467716   -61124.48065802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.07497789
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.97914165 eV

  energy without entropy =    -1013.97914165  energy(sigma->0) =    -1013.97914165
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2938: real time      0.2944
    SETDIJ:  cpu time      3.7211: real time      3.7229
     EDDAV:  cpu time     28.0410: real time     28.0617
       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     32.1360: real time     32.1591

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.1656359E-02  (-0.1354793E-02)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3756740 magnetization       0.2513346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.46691636
  -exchange      EXHF   =      2071.12757910
  -V(xc)+E(xc)   XCENC  =      1530.23833930
  PAW double counting   =     61727.53017607   -61119.02591566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.19859456
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98079801 eV

  energy without entropy =    -1013.98079801  energy(sigma->0) =    -1013.98079801
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2952
    SETDIJ:  cpu time      3.7185: real time      3.7204
     EDDAV:  cpu time     27.8833: real time     27.9016
       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     31.9610: real time     31.9984

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.1103583E-02  (-0.9142930E-03)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3803531 magnetization       0.2523256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.45308384
  -exchange      EXHF   =      2071.13384618
  -V(xc)+E(xc)   XCENC  =      1530.23038347
  PAW double counting   =     61724.59647943   -61116.03175221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.27230872
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98190159 eV

  energy without entropy =    -1013.98190159  energy(sigma->0) =    -1013.98190159
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2945
    SETDIJ:  cpu time      3.7224: real time      3.7244
     EDDAV:  cpu time     27.7304: real time     27.7491
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0774: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8114: real time     31.8481

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.8850614E-03  (-0.6655087E-03)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3860773 magnetization       0.2546734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.47039626
  -exchange      EXHF   =      2071.14118641
  -V(xc)+E(xc)   XCENC  =      1530.22533319
  PAW double counting   =     61722.56701861   -61113.95533749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.30512522
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98278665 eV

  energy without entropy =    -1013.98278665  energy(sigma->0) =    -1013.98278665
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2819: real time      0.2956
    SETDIJ:  cpu time      3.7120: real time      3.7138
     EDDAV:  cpu time     27.6021: real time     27.6216
       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     31.6755: real time     31.7106

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.7037266E-03  (-0.5149779E-03)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3900557 magnetization       0.2563174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.43678608
  -exchange      EXHF   =      2071.14168368
  -V(xc)+E(xc)   XCENC  =      1530.22108878
  PAW double counting   =     61721.23375774   -61112.58207221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.37569640
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98349038 eV

  energy without entropy =    -1013.98349038  energy(sigma->0) =    -1013.98349038
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2973
    SETDIJ:  cpu time      3.7203: real time      3.7216
     EDDAV:  cpu time     27.6455: real time     27.6638
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7271: real time     31.7634

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.5828790E-03  (-0.4112492E-03)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3924102 magnetization       0.2568585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.38984893
  -exchange      EXHF   =      2071.14169477
  -V(xc)+E(xc)   XCENC  =      1530.21776672
  PAW double counting   =     61720.22727434   -61111.54343466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.45205960
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98407326 eV

  energy without entropy =    -1013.98407326  energy(sigma->0) =    -1013.98407326
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2968: real time      0.2972
    SETDIJ:  cpu time      3.7201: real time      3.7219
     EDDAV:  cpu time     27.5108: real time     27.5297
       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     31.6085: real time     31.6295

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.5208435E-03  (-0.3193616E-03)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3936888 magnetization       0.2572923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.34488328
  -exchange      EXHF   =      2071.14309602
  -V(xc)+E(xc)   XCENC  =      1530.21509384
  PAW double counting   =     61719.58696005   -61110.88035207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.51904276
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98459410 eV

  energy without entropy =    -1013.98459410  energy(sigma->0) =    -1013.98459410
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2772: real time      0.2941
    SETDIJ:  cpu time      3.7170: real time      3.7190
     EDDAV:  cpu time     27.5158: real time     27.5354
       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     31.5896: real time     31.6280

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.4510049E-03  (-0.2577460E-03)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3948025 magnetization       0.2578472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.31884462
  -exchange      EXHF   =      2071.14441766
  -V(xc)+E(xc)   XCENC  =      1530.21294889
  PAW double counting   =     61719.12754585   -61110.40555151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.56009549
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98504511 eV

  energy without entropy =    -1013.98504511  energy(sigma->0) =    -1013.98504511
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2955
    SETDIJ:  cpu time      3.7194: real time      3.7208
     EDDAV:  cpu time     27.5525: real time     27.5727
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0822: real time      0.0822
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6344: real time     31.6733

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.4036705E-03  (-0.2214153E-03)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3960656 magnetization       0.2586953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.29826343
  -exchange      EXHF   =      2071.14531498
  -V(xc)+E(xc)   XCENC  =      1530.21127339
  PAW double counting   =     61718.81943931   -61110.08600340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.59174372
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98544878 eV

  energy without entropy =    -1013.98544878  energy(sigma->0) =    -1013.98544878
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2820: real time      0.2959
    SETDIJ:  cpu time      3.7250: real time      3.7268
     EDDAV:  cpu time     27.2560: real time     27.2740
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0833: real time      0.0833
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.3482: real time     31.3820

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.3650355E-03  (-0.1957164E-03)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3972077 magnetization       0.2594329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.27594208
  -exchange      EXHF   =      2071.14565874
  -V(xc)+E(xc)   XCENC  =      1530.21012116
  PAW double counting   =     61718.55858655   -61109.81556350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.62320879
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98581381 eV

  energy without entropy =    -1013.98581381  energy(sigma->0) =    -1013.98581381
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2955
    SETDIJ:  cpu time      3.7209: real time      3.7223
     EDDAV:  cpu time     27.2203: real time     27.2394
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1035: real time      0.1035
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3246: real time     31.3628

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.3313191E-03  (-0.1747818E-03)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3979651 magnetization       0.2598464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.25044092
  -exchange      EXHF   =      2071.14571828
  -V(xc)+E(xc)   XCENC  =      1530.20919538
  PAW double counting   =     61718.33913612   -61109.58802277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.65626534
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98614513 eV

  energy without entropy =    -1013.98614513  energy(sigma->0) =    -1013.98614513
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.7154: real time      3.7173
     EDDAV:  cpu time     27.1327: real time     27.1524
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2241: real time     31.2458

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.3039582E-03  (-0.1559852E-03)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3984081 magnetization       0.2600627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.22818200
  -exchange      EXHF   =      2071.14613239
  -V(xc)+E(xc)   XCENC  =      1530.20845854
  PAW double counting   =     61718.16604227   -61109.40872298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.68471141
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98644909 eV

  energy without entropy =    -1013.98644909  energy(sigma->0) =    -1013.98644909
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2956
    SETDIJ:  cpu time      3.7206: real time      3.7225
     EDDAV:  cpu time     26.8583: real time     26.8775
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0788: real time      0.0789
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9410: real time     30.9766

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2781374E-03  (-0.1405701E-03)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3987436 magnetization       0.2604077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.20939890
  -exchange      EXHF   =      2071.14614362
  -V(xc)+E(xc)   XCENC  =      1530.20777697
  PAW double counting   =     61718.03760160   -61109.27579899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.70758562
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98672723 eV

  energy without entropy =    -1013.98672723  energy(sigma->0) =    -1013.98672723
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2942: real time      0.2943
    SETDIJ:  cpu time      3.7207: real time      3.7227
     EDDAV:  cpu time     26.9488: real time     26.9674
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0443: real time     31.0651

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.2555420E-03  (-0.1287752E-03)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3991557 magnetization       0.2607967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.19340871
  -exchange      EXHF   =      2071.14615998
  -V(xc)+E(xc)   XCENC  =      1530.20725493
  PAW double counting   =     61717.94139076   -61109.17618402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.72672982
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98698277 eV

  energy without entropy =    -1013.98698277  energy(sigma->0) =    -1013.98698277
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2952
    SETDIJ:  cpu time      3.7158: real time      3.7176
     EDDAV:  cpu time     26.8857: real time     26.9042
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     30.9610: real time     30.9978

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.2359318E-03  (-0.1190236E-03)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -16.3995445 magnetization       0.2611436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.17772526
  -exchange      EXHF   =      2071.14616808
  -V(xc)+E(xc)   XCENC  =      1530.20684929
  PAW double counting   =     61717.85558377   -61109.08743437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.74519431
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98721870 eV

  energy without entropy =    -1013.98721870  energy(sigma->0) =    -1013.98721870
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2940
    SETDIJ:  cpu time      3.7229: real time      3.7246
     EDDAV:  cpu time     26.9494: real time     26.9679
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.0295: real time     31.0658

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.2188823E-03  (-0.1103446E-03)
 number of electron     761.9999955 magnetization       0.0000000
 augmentation part      -16.3998405 magnetization       0.2613811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.16300302
  -exchange      EXHF   =      2071.14628203
  -V(xc)+E(xc)   XCENC  =      1530.20653526
  PAW double counting   =     61717.77890011   -61109.00818911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.76249697
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98743758 eV

  energy without entropy =    -1013.98743758  energy(sigma->0) =    -1013.98743758
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2771: real time      0.2946
    SETDIJ:  cpu time      3.7234: real time      3.7253
     EDDAV:  cpu time     26.6497: real time     26.6685
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0833: real time      0.0834
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7356: real time     30.7738

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.2039466E-03  (-0.1024850E-03)
 number of electron     761.9999955 magnetization       0.0000000
 augmentation part      -16.4000566 magnetization       0.2615809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.15001247
  -exchange      EXHF   =      2071.14639397
  -V(xc)+E(xc)   XCENC  =      1530.20626683
  PAW double counting   =     61717.71376072   -61108.94094264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.77764203
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98764153 eV

  energy without entropy =    -1013.98764153  energy(sigma->0) =    -1013.98764153
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2940: real time      0.2942
    SETDIJ:  cpu time      3.7164: real time      3.7184
     EDDAV:  cpu time     26.7333: real time     26.7534
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8251: real time     30.8474

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.1907011E-03  (-0.9575102E-04)
 number of electron     761.9999955 magnetization       0.0000000
 augmentation part      -16.4002753 magnetization       0.2617789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.13846642
  -exchange      EXHF   =      2071.14635499
  -V(xc)+E(xc)   XCENC  =      1530.20600469
  PAW double counting   =     61717.65974067   -61108.88524943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.79075083
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98783223 eV

  energy without entropy =    -1013.98783223  energy(sigma->0) =    -1013.98783223
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2960
    SETDIJ:  cpu time      3.7216: real time      3.7235
     EDDAV:  cpu time     26.4651: real time     26.4827
       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     30.5627: real time     30.5824

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.1789098E-03  (-0.8982437E-04)
 number of electron     761.9999955 magnetization       0.0000000
 augmentation part      -16.4004746 magnetization       0.2619865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.12840697
  -exchange      EXHF   =      2071.14642324
  -V(xc)+E(xc)   XCENC  =      1530.20578315
  PAW double counting   =     61717.61446115   -61108.83851729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.80228852
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98801114 eV

  energy without entropy =    -1013.98801114  energy(sigma->0) =    -1013.98801114
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2824: real time      0.2963
    SETDIJ:  cpu time      3.7177: real time      3.7191
     EDDAV:  cpu time     26.6721: real time     26.6899
       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     30.7524: real time     30.7855

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.1684967E-03  (-0.8472666E-04)
 number of electron     761.9999955 magnetization       0.0000000
 augmentation part      -16.4006467 magnetization       0.2621571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.11896166
  -exchange      EXHF   =      2071.14647747
  -V(xc)+E(xc)   XCENC  =      1530.20560603
  PAW double counting   =     61717.57377186   -61108.79653511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.81307232
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98817964 eV

  energy without entropy =    -1013.98817964  energy(sigma->0) =    -1013.98817964
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2953
    SETDIJ:  cpu time      3.7176: real time      3.7195
     EDDAV:  cpu time     26.5517: real time     26.5694
       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     30.6439: real time     30.6638

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.1592548E-03  (-0.8006770E-04)
 number of electron     761.9999955 magnetization       0.0000000
 augmentation part      -16.4007800 magnetization       0.2623031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.11029194
  -exchange      EXHF   =      2071.14653725
  -V(xc)+E(xc)   XCENC  =      1530.20545631
  PAW double counting   =     61717.53863209   -61108.76026025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.82294645
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98833889 eV

  energy without entropy =    -1013.98833889  energy(sigma->0) =    -1013.98833889
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2841: real time      0.2964
    SETDIJ:  cpu time      3.7130: real time      3.7150
     EDDAV:  cpu time     26.6917: real time     26.7093
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.7700: real time     30.8018

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.1510362E-03  (-0.7592795E-04)
 number of electron     761.9999955 magnetization       0.0000000
 augmentation part      -16.4009035 magnetization       0.2624273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.10242992
  -exchange      EXHF   =      2071.14657530
  -V(xc)+E(xc)   XCENC  =      1530.20532536
  PAW double counting   =     61717.50823000   -61108.72891504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.83180974
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98848993 eV

  energy without entropy =    -1013.98848993  energy(sigma->0) =    -1013.98848993
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2770: real time      0.2946
    SETDIJ:  cpu time      3.7155: real time      3.7168
     EDDAV:  cpu time     26.3952: real time     26.4122
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.4694: real time     30.5053

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.1436188E-03  (-0.7219553E-04)
 number of electron     761.9999955 magnetization       0.0000000
 augmentation part      -16.4010177 magnetization       0.2625534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.09554021
  -exchange      EXHF   =      2071.14663918
  -V(xc)+E(xc)   XCENC  =      1530.20520717
  PAW double counting   =     61717.48248822   -61108.70235681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.83960520
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98863355 eV

  energy without entropy =    -1013.98863355  energy(sigma->0) =    -1013.98863355
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2960: real time      0.2962
    SETDIJ:  cpu time      3.7242: real time      3.7260
     EDDAV:  cpu time     26.3583: real time     26.3755
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.4602: real time     30.4795

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1369151E-03  (-0.6884222E-04)
 number of electron     761.9999955 magnetization       0.0000000
 augmentation part      -16.4011280 magnetization       0.2626683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.08931617
  -exchange      EXHF   =      2071.14669623
  -V(xc)+E(xc)   XCENC  =      1530.20510634
  PAW double counting   =     61717.45926651   -61108.67841636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.84664111
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98877046 eV

  energy without entropy =    -1013.98877046  energy(sigma->0) =    -1013.98877046
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2769: real time      0.2947
    SETDIJ:  cpu time      3.7151: real time      3.7165
     EDDAV:  cpu time     26.4046: real time     26.4213
       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     30.4770: real time     30.5128

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) :-0.1308028E-03  (-0.6580099E-04)
 number of electron     761.9999955 magnetization       0.0000000
 augmentation part      -16.4012207 magnetization       0.2627773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.08357255
  -exchange      EXHF   =      2071.14675788
  -V(xc)+E(xc)   XCENC  =      1530.20501546
  PAW double counting   =     61717.43841944   -61108.65690482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.85315078
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98890127 eV

  energy without entropy =    -1013.98890127  energy(sigma->0) =    -1013.98890127
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2958
    SETDIJ:  cpu time      3.7151: real time      3.7168
     EDDAV:  cpu time     26.3147: real time     26.3313
       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     30.4056: real time     30.4240

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.1252422E-03  (-0.6300872E-04)
 number of electron     761.9999955 magnetization       0.0000000
 augmentation part      -16.4013010 magnetization       0.2628668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.07837065
  -exchange      EXHF   =      2071.14683383
  -V(xc)+E(xc)   XCENC  =      1530.20494511
  PAW double counting   =     61717.41980685   -61108.63770484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.85907092
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98902651 eV

  energy without entropy =    -1013.98902651  energy(sigma->0) =    -1013.98902651
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2946
    SETDIJ:  cpu time      3.7161: real time      3.7174
     EDDAV:  cpu time     26.2565: real time     26.2772
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0782
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.3336: real time     30.3694

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.1201411E-03  (-0.6047090E-04)
 number of electron     761.9999955 magnetization       0.0000000
 augmentation part      -16.4013648 magnetization       0.2629487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.07357471
  -exchange      EXHF   =      2071.14688843
  -V(xc)+E(xc)   XCENC  =      1530.20487596
  PAW double counting   =     61717.40307765   -61108.62046139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.86448670
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98914665 eV

  energy without entropy =    -1013.98914665  energy(sigma->0) =    -1013.98914665
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2825: real time      0.2940
    SETDIJ:  cpu time      3.7133: real time      3.7153
     EDDAV:  cpu time     26.1749: real time     26.1951
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0778: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.2508: real time     30.2844

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.1154380E-03  (-0.5808858E-04)
 number of electron     761.9999955 magnetization       0.0000000
 augmentation part      -16.4014225 magnetization       0.2630228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.06940569
  -exchange      EXHF   =      2071.14696657
  -V(xc)+E(xc)   XCENC  =      1530.20482196
  PAW double counting   =     61717.38860778   -61108.60556281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.86922400
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98926209 eV

  energy without entropy =    -1013.98926209  energy(sigma->0) =    -1013.98926209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2958
    SETDIJ:  cpu time      3.7309: real time      3.7329
     EDDAV:  cpu time     26.2052: real time     26.2236
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     30.2173: real time     30.2535

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.1110663E-03  (-0.5591292E-04)
 number of electron     761.9999955 magnetization       0.0000000
 augmentation part      -16.4014225 magnetization       0.2630228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54820.29842390
  -Hartree energ DENC   =    -10998.06563790
  -exchange      EXHF   =      2071.14703467
  -V(xc)+E(xc)   XCENC  =      1530.20477374
  PAW double counting   =     61717.37626978   -61108.59284991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.87349763
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.98937315 eV

  energy without entropy =    -1013.98937315  energy(sigma->0) =    -1013.98937315
  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 -73.5867       2 -73.4680       3 -73.4517       4 -73.2087       5 -73.5798
       6 -74.0013       7 -73.6361       8 -73.3446       9 -70.4656      10 -73.9691
      11 -73.4731      12 -73.5245      13 -73.5227      14 -73.8230      15 -73.3758
      16 -73.5017      17 -71.8923      18 -73.6932      19 -73.4532      20 -73.5259
      21 -73.4686      22 -73.9007      23 -73.4603      24 -73.7897      25 -73.8229
      26 -73.7085      27 -73.4355      28 -73.2329      29 -73.4023      30 -73.4519
      31 -73.2000      32 -73.2407      33 -61.4629      34 -61.0299      35 -61.1842
      36 -61.7926      37 -61.6386      38 -60.8725      39 -61.3514      40 -61.2575
      41 -60.8578      42 -61.1335      43 -61.0698      44 -61.2198      45 -61.1778
      46 -61.0158      47 -61.0275      48 -61.3761      49 -61.0113      50 -61.5456
      51 -61.5250      52 -61.1267      53 -61.3579      54 -61.5019      55 -61.3777
      56 -61.2334      57 -61.2639      58 -61.0741      59 -61.3187      60 -61.3444
      61 -61.3791      62 -60.9014      63 -61.3312      64 -61.3540      65 -61.2539
      66 -61.3529      67 -60.9563      68 -61.3652      69 -61.4466      70 -61.0978
      71 -61.1274      72 -61.5786      73 -61.6190      74 -61.1942      75 -61.4216
      76 -60.7670      77 -61.5426      78 -61.2425      79 -60.9911      80 -61.3507
      81 -61.7223      82 -61.4117      83 -61.4365      84 -61.3670      85 -61.0756
      86 -61.5123      87 -61.5879      88 -61.2521      89 -61.2715      90 -60.9564
      91 -60.9397      92 -61.2840      93 -61.3632      94 -61.1174      95 -61.1347



 E-fermi :   7.4616     XC(G=0):  -9.3624     alpha+bet :-16.8580

 Fermi energy:         7.1117751510

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.6676      1.00000
      2     -30.6100      1.00000
      3     -30.5576      1.00000
      4     -30.4899      1.00000
      5     -30.4432      1.00000
      6     -30.4349      1.00000
      7     -30.4060      1.00000
      8     -30.3671      1.00000
      9     -30.3172      1.00000
     10     -30.3100      1.00000
     11     -30.2823      1.00000
     12     -30.2749      1.00000
     13     -30.2629      1.00000
     14     -30.2373      1.00000
     15     -30.1958      1.00000
     16     -30.1847      1.00000
     17     -30.1612      1.00000
     18     -30.1521      1.00000
     19     -30.1465      1.00000
     20     -30.1379      1.00000
     21     -30.1278      1.00000
     22     -30.1181      1.00000
     23     -30.0930      1.00000
     24     -30.0795      1.00000
     25     -30.0485      1.00000
     26     -30.0180      1.00000
     27     -29.9545      1.00000
     28     -29.9308      1.00000
     29     -29.9027      1.00000
     30     -29.8747      1.00000
     31     -29.2937      1.00000
     32     -29.0405      1.00000
     33     -16.2246      1.00000
     34     -16.2133      1.00000
     35     -16.1834      1.00000
     36     -15.9655      1.00000
     37     -15.9450      1.00000
     38     -15.8757      1.00000
     39     -15.8482      1.00000
     40     -15.6789      1.00000
     41     -15.6414      1.00000
     42     -15.5789      1.00000
     43     -15.5662      1.00000
     44     -15.5252      1.00000
     45     -15.4818      1.00000
     46     -15.4762      1.00000
     47     -15.4459      1.00000
     48     -15.4003      1.00000
     49     -15.3800      1.00000
     50     -15.3641      1.00000
     51     -15.3324      1.00000
     52     -15.3135      1.00000
     53     -15.2884      1.00000
     54     -15.2628      1.00000
     55     -15.2500      1.00000
     56     -15.2195      1.00000
     57     -15.2046      1.00000
     58     -15.1541      1.00000
     59     -15.1286      1.00000
     60     -15.0972      1.00000
     61     -15.0713      1.00000
     62     -15.0137      1.00000
     63     -14.9915      1.00000
     64     -14.9698      1.00000
     65     -14.9601      1.00000
     66     -14.9220      1.00000
     67     -14.8702      1.00000
     68     -14.8412      1.00000
     69     -14.7871      1.00000
     70     -14.6360      1.00000
     71     -14.5908      1.00000
     72     -14.5149      1.00000
     73     -14.4682      1.00000
     74     -14.4412      1.00000
     75     -14.3763      1.00000
     76     -14.3537      1.00000
     77     -14.2925      1.00000
     78     -14.2732      1.00000
     79     -14.2506      1.00000
     80     -14.1996      1.00000
     81     -13.9373      1.00000
     82     -13.4509      1.00000
     83     -13.4131      1.00000
     84     -13.3290      1.00000
     85     -13.2979      1.00000
     86     -13.2497      1.00000
     87     -13.2202      1.00000
     88     -13.1985      1.00000
     89     -13.1207      1.00000
     90     -13.0682      1.00000
     91     -13.0031      1.00000
     92     -12.9101      1.00000
     93     -12.8481      1.00000
     94     -12.7936      1.00000
     95     -12.5660      1.00000
     96     -12.1353      1.00000
     97     -12.0817      1.00000
     98     -12.0551      1.00000
     99     -12.0509      1.00000
    100     -11.9990      1.00000
    101     -11.9671      1.00000
    102     -11.9549      1.00000
    103     -11.9392      1.00000
    104     -11.9007      1.00000
    105     -11.8862      1.00000
    106     -11.8624      1.00000
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    108     -11.7761      1.00000
    109     -11.7442      1.00000
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    112     -11.7071      1.00000
    113     -11.6789      1.00000
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    115     -11.6543      1.00000
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    118     -11.5975      1.00000
    119     -11.5887      1.00000
    120     -11.5769      1.00000
    121     -11.5724      1.00000
    122     -11.5440      1.00000
    123     -11.5330      1.00000
    124     -11.5228      1.00000
    125     -11.5069      1.00000
    126     -11.4880      1.00000
    127     -11.4840      1.00000
    128     -11.4514      1.00000
    129     -11.4294      1.00000
    130     -11.4166      1.00000
    131     -11.3725      1.00000
    132     -11.3656      1.00000
    133     -11.3435      1.00000
    134     -11.3194      1.00000
    135     -11.3095      1.00000
    136     -11.2598      1.00000
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    138     -11.1661      1.00000
    139     -11.1354      1.00000
    140     -11.0181      1.00000
    141     -10.9805      1.00000
    142     -10.8686      1.00000
    143     -10.5744      1.00000
    144     -10.1291      1.00000
    145     -10.0876      1.00000
    146     -10.0404      1.00000
    147     -10.0261      1.00000
    148      -9.9886      1.00000
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    156      -9.6295      1.00000
    157      -9.6079      1.00000
    158      -9.5376      1.00000
    159      -9.5103      1.00000
    160      -9.4739      1.00000
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    280       2.8631      1.00000
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    289       3.0352      1.00000
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    296       3.1740      1.00000
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    298       3.2101      1.00000
    299       3.2358      1.00000
    300       3.2467      1.00000
    301       3.2627      1.00000
    302       3.2802      1.00000
    303       3.2952      1.00000
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    305       3.3162      1.00000
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    319       3.5532      1.00000
    320       3.5580      1.00000
    321       3.5817      1.00000
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    333       3.8284      1.00000
    334       3.8344      1.00000
    335       3.8477      1.00000
    336       3.8694      1.00000
    337       3.8767      1.00000
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    355       4.1913      1.00000
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    359       4.3898      1.00000
    360       4.4055      1.00000
    361       4.4329      1.00000
    362       4.4579      1.00000
    363       4.4832      1.00000
    364       4.4917      1.00000
    365       4.5152      1.00000
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    394       8.5852      0.00000
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    463       9.0450      0.00000
    464       9.0561      0.00000
 Fermi energy:         7.4616061150

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.6684      1.00000
      2     -30.6103      1.00000
      3     -30.5580      1.00000
      4     -30.4916      1.00000
      5     -30.4468      1.00000
      6     -30.4364      1.00000
      7     -30.4078      1.00000
      8     -30.3683      1.00000
      9     -30.3507      1.00000
     10     -30.3260      1.00000
     11     -30.3002      1.00000
     12     -30.2791      1.00000
     13     -30.2648      1.00000
     14     -30.2378      1.00000
     15     -30.1961      1.00000
     16     -30.1852      1.00000
     17     -30.1629      1.00000
     18     -30.1529      1.00000
     19     -30.1473      1.00000
     20     -30.1384      1.00000
     21     -30.1282      1.00000
     22     -30.1187      1.00000
     23     -30.0934      1.00000
     24     -30.0800      1.00000
     25     -30.0491      1.00000
     26     -30.0179      1.00000
     27     -29.9546      1.00000
     28     -29.9317      1.00000
     29     -29.9035      1.00000
     30     -29.8748      1.00000
     31     -29.5788      1.00000
     32     -28.6070      1.00000
     33     -16.2248      1.00000
     34     -16.2142      1.00000
     35     -16.1851      1.00000
     36     -15.9663      1.00000
     37     -15.9462      1.00000
     38     -15.8766      1.00000
     39     -15.8485      1.00000
     40     -15.6795      1.00000
     41     -15.6419      1.00000
     42     -15.5838      1.00000
     43     -15.5667      1.00000
     44     -15.5264      1.00000
     45     -15.4837      1.00000
     46     -15.4781      1.00000
     47     -15.4495      1.00000
     48     -15.4015      1.00000
     49     -15.3801      1.00000
     50     -15.3688      1.00000
     51     -15.3320      1.00000
     52     -15.3110      1.00000
     53     -15.2876      1.00000
     54     -15.2643      1.00000
     55     -15.2486      1.00000
     56     -15.2265      1.00000
     57     -15.2053      1.00000
     58     -15.1540      1.00000
     59     -15.1322      1.00000
     60     -15.0987      1.00000
     61     -15.0693      1.00000
     62     -15.0127      1.00000
     63     -14.9911      1.00000
     64     -14.9702      1.00000
     65     -14.9597      1.00000
     66     -14.9238      1.00000
     67     -14.8731      1.00000
     68     -14.8381      1.00000
     69     -14.7904      1.00000
     70     -14.6381      1.00000
     71     -14.5937      1.00000
     72     -14.5140      1.00000
     73     -14.4704      1.00000
     74     -14.4417      1.00000
     75     -14.3773      1.00000
     76     -14.3517      1.00000
     77     -14.2935      1.00000
     78     -14.2724      1.00000
     79     -14.2503      1.00000
     80     -14.2002      1.00000
     81     -13.9430      1.00000
     82     -13.4483      1.00000
     83     -13.4102      1.00000
     84     -13.3267      1.00000
     85     -13.2960      1.00000
     86     -13.2479      1.00000
     87     -13.2194      1.00000
     88     -13.1990      1.00000
     89     -13.1191      1.00000
     90     -13.0679      1.00000
     91     -13.0036      1.00000
     92     -12.9082      1.00000
     93     -12.8469      1.00000
     94     -12.7910      1.00000
     95     -12.5658      1.00000
     96     -12.1365      1.00000
     97     -12.0842      1.00000
     98     -12.0609      1.00000
     99     -12.0571      1.00000
    100     -12.0014      1.00000
    101     -11.9693      1.00000
    102     -11.9566      1.00000
    103     -11.9387      1.00000
    104     -11.9039      1.00000
    105     -11.8879      1.00000
    106     -11.8619      1.00000
    107     -11.8136      1.00000
    108     -11.7766      1.00000
    109     -11.7461      1.00000
    110     -11.7361      1.00000
    111     -11.7255      1.00000
    112     -11.7111      1.00000
    113     -11.6841      1.00000
    114     -11.6705      1.00000
    115     -11.6589      1.00000
    116     -11.6328      1.00000
    117     -11.6150      1.00000
    118     -11.6051      1.00000
    119     -11.5920      1.00000
    120     -11.5794      1.00000
    121     -11.5735      1.00000
    122     -11.5448      1.00000
    123     -11.5395      1.00000
    124     -11.5246      1.00000
    125     -11.5105      1.00000
    126     -11.4947      1.00000
    127     -11.4908      1.00000
    128     -11.4537      1.00000
    129     -11.4300      1.00000
    130     -11.4228      1.00000
    131     -11.3778      1.00000
    132     -11.3707      1.00000
    133     -11.3524      1.00000
    134     -11.3371      1.00000
    135     -11.3119      1.00000
    136     -11.2725      1.00000
    137     -11.2249      1.00000
    138     -11.1613      1.00000
    139     -11.1583      1.00000
    140     -10.9612      1.00000
    141     -10.9284      1.00000
    142     -10.7726      1.00000
    143     -10.5312      1.00000
    144     -10.1304      1.00000
    145     -10.0891      1.00000
    146     -10.0400      1.00000
    147     -10.0212      1.00000
    148      -9.9868      1.00000
    149      -9.9595      1.00000
    150      -9.9224      1.00000
    151      -9.8773      1.00000
    152      -9.8526      1.00000
    153      -9.8117      1.00000
    154      -9.7875      1.00000
    155      -9.7101      1.00000
    156      -9.6273      1.00000
    157      -9.5986      1.00000
    158      -9.5319      1.00000
    159      -9.5118      1.00000
    160      -9.4811      1.00000
    161      -9.4739      1.00000
    162      -9.4160      1.00000
    163      -9.4018      1.00000
    164      -9.3495      1.00000
    165      -9.3109      1.00000
    166      -9.2938      1.00000
    167      -9.2861      1.00000
    168      -9.2383      1.00000
    169      -9.2340      1.00000
    170      -9.1927      1.00000
    171      -9.1622      1.00000
    172      -9.1360      1.00000
    173      -9.1201      1.00000
    174      -9.1016      1.00000
    175      -9.0728      1.00000
    176      -9.0568      1.00000
    177      -9.0134      1.00000
    178      -8.9793      1.00000
    179      -8.9554      1.00000
    180      -8.9291      1.00000
    181      -8.9007      1.00000
    182      -8.8651      1.00000
    183      -8.8391      1.00000
    184      -8.8120      1.00000
    185      -8.4651      1.00000
    186      -8.4315      1.00000
    187      -8.4039      1.00000
    188      -8.3469      1.00000
    189      -7.6712      1.00000
    190      -7.6487      1.00000
    191      -7.6211      1.00000
    192       0.2027      1.00000
    193       0.2155      1.00000
    194       0.2331      1.00000
    195       0.2547      1.00000
    196       0.2752      1.00000
    197       0.2914      1.00000
    198       0.9651      1.00000
    199       0.9788      1.00000
    200       0.9926      1.00000
    201       1.0297      1.00000
    202       1.0442      1.00000
    203       1.0948      1.00000
    204       1.1044      1.00000
    205       1.1056      1.00000
    206       1.1311      1.00000
    207       1.1503      1.00000
    208       1.1632      1.00000
    209       1.1787      1.00000
    210       1.2209      1.00000
    211       1.2274      1.00000
    212       1.2631      1.00000
    213       1.2824      1.00000
    214       1.2978      1.00000
    215       1.3032      1.00000
    216       1.3259      1.00000
    217       1.3337      1.00000
    218       1.3520      1.00000
    219       1.3792      1.00000
    220       1.3987      1.00000
    221       1.4158      1.00000
    222       1.4206      1.00000
    223       1.4441      1.00000
    224       1.4625      1.00000
    225       1.4900      1.00000
    226       1.5008      1.00000
    227       1.5148      1.00000
    228       1.5240      1.00000
    229       1.5501      1.00000
    230       1.5640      1.00000
    231       1.5780      1.00000
    232       1.5835      1.00000
    233       1.6010      1.00000
    234       1.6186      1.00000
    235       1.6501      1.00000
    236       1.6600      1.00000
    237       1.6651      1.00000
    238       1.6866      1.00000
    239       1.7107      1.00000
    240       1.7138      1.00000
    241       1.7488      1.00000
    242       1.7562      1.00000
    243       1.7907      1.00000
    244       1.7978      1.00000
    245       1.8132      1.00000
    246       1.8239      1.00000
    247       1.8716      1.00000
    248       1.8820      1.00000
    249       1.9156      1.00000
    250       1.9392      1.00000
    251       1.9466      1.00000
    252       1.9857      1.00000
    253       2.0050      1.00000
    254       2.0357      1.00000
    255       2.0457      1.00000
    256       2.0727      1.00000
    257       2.0873      1.00000
    258       2.1238      1.00000
    259       2.1381      1.00000
    260       2.1549      1.00000
    261       2.1789      1.00000
    262       2.2195      1.00000
    263       2.2434      1.00000
    264       2.3386      1.00000
    265       2.3628      1.00000
    266       2.4054      1.00000
    267       2.4247      1.00000
    268       2.4592      1.00000
    269       2.4956      1.00000
    270       2.5135      1.00000
    271       2.5294      1.00000
    272       2.5541      1.00000
    273       2.6072      1.00000
    274       2.6380      1.00000
    275       2.6544      1.00000
    276       2.7357      1.00000
    277       2.7484      1.00000
    278       2.7625      1.00000
    279       2.8118      1.00000
    280       2.8619      1.00000
    281       2.8937      1.00000
    282       2.9339      1.00000
    283       2.9497      1.00000
    284       2.9629      1.00000
    285       2.9815      1.00000
    286       2.9960      1.00000
    287       3.0110      1.00000
    288       3.0190      1.00000
    289       3.0363      1.00000
    290       3.0479      1.00000
    291       3.0848      1.00000
    292       3.0992      1.00000
    293       3.1244      1.00000
    294       3.1475      1.00000
    295       3.1553      1.00000
    296       3.1741      1.00000
    297       3.2061      1.00000
    298       3.2103      1.00000
    299       3.2361      1.00000
    300       3.2467      1.00000
    301       3.2617      1.00000
    302       3.2804      1.00000
    303       3.2957      1.00000
    304       3.3026      1.00000
    305       3.3172      1.00000
    306       3.3344      1.00000
    307       3.3429      1.00000
    308       3.3777      1.00000
    309       3.3883      1.00000
    310       3.4004      1.00000
    311       3.4195      1.00000
    312       3.4361      1.00000
    313       3.4694      1.00000
    314       3.4771      1.00000
    315       3.4826      1.00000
    316       3.4959      1.00000
    317       3.5071      1.00000
    318       3.5231      1.00000
    319       3.5527      1.00000
    320       3.5579      1.00000
    321       3.5814      1.00000
    322       3.5903      1.00000
    323       3.6302      1.00000
    324       3.6454      1.00000
    325       3.6739      1.00000
    326       3.7035      1.00000
    327       3.7128      1.00000
    328       3.7229      1.00000
    329       3.7514      1.00000
    330       3.7625      1.00000
    331       3.7891      1.00000
    332       3.8030      1.00000
    333       3.8298      1.00000
    334       3.8342      1.00000
    335       3.8484      1.00000
    336       3.8702      1.00000
    337       3.8782      1.00000
    338       3.9030      1.00000
    339       3.9204      1.00000
    340       3.9405      1.00000
    341       3.9455      1.00000
    342       3.9716      1.00000
    343       3.9974      1.00000
    344       4.0155      1.00000
    345       4.0358      1.00000
    346       4.0483      1.00000
    347       4.0704      1.00000
    348       4.0834      1.00000
    349       4.0984      1.00000
    350       4.1160      1.00000
    351       4.1203      1.00000
    352       4.1597      1.00000
    353       4.1712      1.00000
    354       4.1872      1.00000
    355       4.1917      1.00000
    356       4.2461      1.00000
    357       4.3246      1.00000
    358       4.3758      1.00000
    359       4.3910      1.00000
    360       4.4050      1.00000
    361       4.4336      1.00000
    362       4.4581      1.00000
    363       4.4835      1.00000
    364       4.4922      1.00000
    365       4.5161      1.00000
    366       4.5216      1.00000
    367       4.5729      1.00000
    368       4.5865      1.00000
    369       4.6602      1.00000
    370       4.6930      1.00000
    371       4.7173      1.00000
    372       4.7439      1.00000
    373       4.7737      1.00000
    374       4.7889      1.00000
    375       4.8033      1.00000
    376       4.8345      1.00000
    377       4.8485      1.00000
    378       4.8622      1.00000
    379       4.8916      1.00000
    380       4.9034      1.00000
    381       7.2252      1.00000
    382       8.3780      0.00000
    383       8.3929      0.00000
    384       8.4273      0.00000
    385       8.4393      0.00000
    386       8.4555      0.00000
    387       8.4739      0.00000
    388       8.5028      0.00000
    389       8.5183      0.00000
    390       8.5405      0.00000
    391       8.5450      0.00000
    392       8.5535      0.00000
    393       8.5625      0.00000
    394       8.5705      0.00000
    395       8.5875      0.00000
    396       8.5932      0.00000
    397       8.6091      0.00000
    398       8.6214      0.00000
    399       8.6218      0.00000
    400       8.6366      0.00000
    401       8.6515      0.00000
    402       8.6527      0.00000
    403       8.6598      0.00000
    404       8.6779      0.00000
    405       8.6831      0.00000
    406       8.6963      0.00000
    407       8.7033      0.00000
    408       8.7086      0.00000
    409       8.7217      0.00000
    410       8.7247      0.00000
    411       8.7312      0.00000
    412       8.7330      0.00000
    413       8.7399      0.00000
    414       8.7541      0.00000
    415       8.7611      0.00000
    416       8.7619      0.00000
    417       8.7690      0.00000
    418       8.7797      0.00000
    419       8.7833      0.00000
    420       8.7969      0.00000
    421       8.7991      0.00000
    422       8.8092      0.00000
    423       8.8161      0.00000
    424       8.8193      0.00000
    425       8.8283      0.00000
    426       8.8381      0.00000
    427       8.8450      0.00000
    428       8.8471      0.00000
    429       8.8599      0.00000
    430       8.8658      0.00000
    431       8.8707      0.00000
    432       8.8766      0.00000
    433       8.8810      0.00000
    434       8.8887      0.00000
    435       8.8969      0.00000
    436       8.9000      0.00000
    437       8.9047      0.00000
    438       8.9124      0.00000
    439       8.9163      0.00000
    440       8.9177      0.00000
    441       8.9296      0.00000
    442       8.9341      0.00000
    443       8.9392      0.00000
    444       8.9409      0.00000
    445       8.9542      0.00000
    446       8.9557      0.00000
    447       8.9582      0.00000
    448       8.9633      0.00000
    449       8.9683      0.00000
    450       8.9731      0.00000
    451       8.9801      0.00000
    452       8.9847      0.00000
    453       8.9882      0.00000
    454       8.9938      0.00000
    455       9.0004      0.00000
    456       9.0043      0.00000
    457       9.0113      0.00000
    458       9.0173      0.00000
    459       9.0204      0.00000
    460       9.0272      0.00000
    461       9.0302      0.00000
    462       9.0325      0.00000
    463       9.0374      0.00000
    464       9.0604      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
 21.743 -16.318  -0.004  -0.001   0.010   0.006   0.002  -0.007
-16.318   8.066   0.001  -0.000  -0.005  -0.001  -0.000   0.004
 -0.004   0.001  10.579  -0.003   0.000  -5.312   0.002  -0.001
 -0.001  -0.000  -0.003  10.577   0.013   0.002  -5.309  -0.011
  0.010  -0.005   0.000   0.013  10.577  -0.001  -0.011  -5.310
  0.006  -0.001  -5.312   0.002  -0.001  14.045  -0.001   0.001
  0.002  -0.000   0.002  -5.309  -0.011  -0.001  14.043   0.009
 -0.007   0.004  -0.001  -0.011  -5.310   0.001   0.009  14.044
  0.000  -0.000   0.003  -0.000  -0.001  -0.002  -0.000   0.002
 -0.001   0.001   0.000  -0.001  -0.000   0.000   0.002  -0.000
 -0.000   0.000   0.001  -0.000  -0.002  -0.001   0.001   0.001
  0.007  -0.003  -0.000   0.003   0.000  -0.000  -0.002   0.000
 -0.000   0.000   0.001  -0.000   0.003  -0.002   0.000  -0.002
 -0.001   0.000  -0.006   0.001   0.002   0.003   0.000  -0.003
  0.003  -0.001  -0.000   0.002   0.001  -0.001  -0.003   0.000
  0.001  -0.000  -0.002   0.001   0.003   0.002  -0.002  -0.002
 -0.016   0.006   0.001  -0.005   0.000   0.000   0.003  -0.001
  0.001  -0.000  -0.003   0.000  -0.006   0.004   0.000   0.003
 -0.002   0.001   0.012  -0.000  -0.002  -0.003   0.000   0.000
 -0.007   0.004   0.000   0.001   0.000   0.003  -0.001  -0.001
 -0.002   0.001   0.008   0.002   0.001  -0.002  -0.002  -0.000
  0.001  -0.000   0.000  -0.015   0.001   0.001   0.004  -0.003
  0.001  -0.000   0.001  -0.004   0.008  -0.000   0.006  -0.002
  0.000  -0.000  -0.001   0.000  -0.004   0.001  -0.000   0.005
 -0.001   0.000  -0.002  -0.002  -0.011   0.001   0.001   0.003
 -0.002   0.001   0.011  -0.000  -0.002  -0.003   0.000   0.000
 -0.007   0.004   0.000   0.001   0.000   0.003  -0.001  -0.001
 -0.002   0.001   0.008   0.002   0.001  -0.002  -0.002  -0.000
  0.001  -0.000   0.000  -0.015   0.001   0.001   0.004  -0.003
  0.001  -0.000   0.001  -0.004   0.008  -0.000   0.005  -0.002
  0.000  -0.000  -0.001   0.000  -0.004   0.001  -0.000   0.005
 -0.001   0.000  -0.002  -0.002  -0.011   0.001   0.001   0.003
 pseudopotential strength for first ion, spin component:           2
 21.742 -16.317  -0.004  -0.001   0.010   0.006   0.002  -0.007
-16.317   8.065   0.001  -0.000  -0.005  -0.001  -0.000   0.004
 -0.004   0.001  10.579  -0.003   0.001  -5.311   0.002  -0.001
 -0.001  -0.000  -0.003  10.576   0.013   0.002  -5.308  -0.011
  0.010  -0.005   0.001   0.013  10.576  -0.001  -0.011  -5.309
  0.006  -0.001  -5.311   0.002  -0.001  14.045  -0.001   0.001
  0.002  -0.000   0.002  -5.308  -0.011  -0.001  14.042   0.009
 -0.007   0.004  -0.001  -0.011  -5.309   0.001   0.009  14.043
  0.000  -0.000   0.003  -0.000  -0.001  -0.002  -0.000   0.002
 -0.001   0.001   0.000  -0.001  -0.000   0.000   0.002  -0.000
 -0.000   0.000   0.001  -0.000  -0.002  -0.001   0.001   0.001
  0.007  -0.003  -0.000   0.003   0.000  -0.000  -0.002   0.000
 -0.001   0.000   0.001  -0.000   0.003  -0.002   0.000  -0.002
 -0.001   0.000  -0.006   0.001   0.002   0.003   0.000  -0.003
  0.003  -0.002  -0.000   0.002   0.001  -0.001  -0.003   0.000
  0.001  -0.000  -0.002   0.001   0.003   0.002  -0.002  -0.002
 -0.015   0.006   0.001  -0.005   0.000   0.000   0.003  -0.001
  0.001  -0.001  -0.003   0.000  -0.006   0.004   0.000   0.003
 -0.002   0.001   0.012  -0.000  -0.001  -0.003   0.000   0.000
 -0.007   0.004   0.000   0.001   0.000   0.003  -0.000  -0.001
 -0.002   0.001   0.008   0.002   0.001  -0.002  -0.002  -0.000
  0.001  -0.000   0.000  -0.016   0.001   0.001   0.004  -0.003
  0.001  -0.000   0.001  -0.004   0.008  -0.000   0.006  -0.002
  0.000  -0.000  -0.001   0.000  -0.004   0.001  -0.000   0.005
 -0.001   0.000  -0.002  -0.002  -0.011   0.001   0.001   0.003
 -0.002   0.001   0.011  -0.000  -0.001  -0.003   0.000   0.000
 -0.007   0.004   0.000   0.001   0.000   0.003  -0.000  -0.001
 -0.002   0.001   0.008   0.002   0.001  -0.002  -0.002  -0.000
  0.001  -0.000   0.000  -0.015   0.001   0.001   0.004  -0.003
  0.001  -0.000   0.001  -0.004   0.008  -0.000   0.005  -0.002
  0.000  -0.000  -0.001   0.000  -0.004   0.001  -0.000   0.004
 -0.001   0.000  -0.002  -0.002  -0.011   0.001   0.001   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.306   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
 -0.306   0.957   0.001   0.002   0.011   0.004   0.001  -0.004   0.002  -0.029  -0.009   0.101  -0.008  -0.001  -0.007  -0.002
  0.000   0.001   2.060  -0.001   0.000  -0.083   0.001  -0.000   0.007  -0.004  -0.008  -0.025  -0.009   0.000  -0.000  -0.000
  0.000   0.002  -0.001   2.059   0.002   0.001  -0.081  -0.003  -0.025  -0.007   0.008   0.004  -0.001  -0.001  -0.001   0.001
  0.001   0.011   0.000   0.002   2.060  -0.000  -0.003  -0.082  -0.006  -0.024  -0.004  -0.002   0.002  -0.000  -0.001  -0.000
  0.000   0.004  -0.083   0.001  -0.000   0.019  -0.001  -0.000  -0.004   0.003   0.002   0.015   0.002  -0.001   0.001   0.000
  0.000   0.001   0.001  -0.081  -0.003  -0.001   0.018   0.002   0.014   0.007  -0.002  -0.002   0.000   0.003   0.001  -0.000
  0.000  -0.004  -0.000  -0.003  -0.082  -0.000   0.002   0.019   0.006   0.014   0.001   0.002  -0.001   0.001   0.003   0.000
  0.000   0.002   0.007  -0.025  -0.006  -0.004   0.014   0.006   0.792   0.102   0.009  -0.036  -0.039   0.157   0.023   0.002
  0.001  -0.029  -0.004  -0.007  -0.024   0.003   0.007   0.014   0.102   0.787   0.020   0.010   0.000   0.023   0.155   0.004
  0.001  -0.009  -0.008   0.008  -0.004   0.002  -0.002   0.001   0.009   0.020   0.281  -0.009   0.002   0.002   0.004   0.050
 -0.001   0.101  -0.025   0.004  -0.002   0.015  -0.002   0.002  -0.036   0.010  -0.009   0.780   0.002  -0.009   0.001  -0.002
  0.000  -0.008  -0.009  -0.001   0.002   0.002   0.000  -0.001  -0.039   0.000   0.002   0.002   0.285  -0.008   0.000   0.000
  0.000  -0.001   0.000  -0.001  -0.000  -0.001   0.003   0.001   0.157   0.023   0.002  -0.009  -0.008   0.033   0.005   0.001
 -0.000  -0.007  -0.000  -0.001  -0.001   0.001   0.001   0.003   0.023   0.155   0.004   0.001   0.000   0.005   0.033   0.001
  0.000  -0.002  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.002   0.004   0.050  -0.002   0.000   0.001   0.001   0.009
  0.002   0.020  -0.001  -0.000  -0.000   0.003  -0.001   0.000  -0.009   0.001  -0.002   0.154   0.001  -0.002   0.000  -0.000
 -0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.008   0.000   0.000   0.001   0.051  -0.002   0.000   0.000
  0.002  -0.114   0.246  -0.007  -0.043  -0.165   0.014   0.030   0.060  -0.025  -0.001  -0.199  -0.081   0.013  -0.005   0.000
  0.000  -0.557   0.075   0.013  -0.026  -0.086  -0.005   0.033  -0.081   0.117  -0.034  -0.275   0.082  -0.017   0.026  -0.006
  0.001  -0.133   0.173   0.007   0.010  -0.122  -0.004  -0.006   0.001   0.012  -0.100  -0.225   0.003   0.000   0.003  -0.017
 -0.007   0.061   0.026  -0.330  -0.046  -0.026   0.212   0.052   0.316   0.048  -0.044  -0.092   0.003   0.063   0.013  -0.007
  0.004   0.010   0.010   0.015   0.173  -0.006  -0.023  -0.120  -0.097  -0.224   0.009   0.035   0.002  -0.021  -0.045   0.001
  0.002   0.003   0.011  -0.002  -0.001  -0.002   0.004  -0.004   0.074  -0.034   0.001   0.013  -0.043   0.016  -0.007   0.000
 -0.002  -0.067  -0.041  -0.033  -0.249   0.023   0.034   0.168   0.010   0.320   0.029   0.009   0.045   0.003   0.065   0.006
 -0.003   0.124  -0.311   0.012   0.053   0.187  -0.016  -0.033  -0.065   0.027   0.001   0.221   0.091  -0.014   0.006  -0.000
 -0.003   0.614  -0.104  -0.018   0.033   0.097   0.007  -0.035   0.087  -0.125   0.038   0.298  -0.090   0.019  -0.028   0.007
 -0.001   0.144  -0.221  -0.010  -0.013   0.138   0.005   0.007  -0.001  -0.012   0.111   0.248  -0.003  -0.000  -0.003   0.019
  0.008  -0.064  -0.035   0.416   0.066   0.029  -0.241  -0.059  -0.349  -0.050   0.050   0.102  -0.003  -0.069  -0.014   0.008
 -0.004  -0.012  -0.013  -0.023  -0.221   0.007   0.026   0.137   0.107   0.247  -0.009  -0.039  -0.001   0.023   0.050  -0.002
 -0.002  -0.004  -0.011   0.003   0.001   0.002  -0.004   0.004  -0.081   0.039  -0.001  -0.013   0.048  -0.017   0.008  -0.000
  0.002   0.075   0.052   0.047   0.316  -0.026  -0.040  -0.191  -0.011  -0.354  -0.032  -0.009  -0.050  -0.003  -0.071  -0.006
 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   0.001   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  -0.001  -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   0.001   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  -0.001   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  -0.001  -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   0.001   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   0.000   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  -0.001   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  -0.001   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     -32.65     11.05
 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     0.984     0.987
 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   5.847   0.975   0.798   9.654
    2        2.036   5.843   1.013   0.809   9.701
    3        2.035   5.842   0.992   0.818   9.688
    4        2.037   5.847   1.008   0.809   9.701
    5        2.035   5.850   0.977   0.796   9.657
    6        2.030   5.839   0.943   0.774   9.586
    7        2.033   5.844   0.956   0.794   9.627
    8        2.037   5.850   0.999   0.807   9.693
    9        2.076   5.772   0.740   1.192   9.780
   10        2.032   5.842   0.949   0.783   9.606
   11        2.036   5.847   0.984   0.802   9.670
   12        2.036   5.842   0.990   0.820   9.687
   13        2.032   5.842   0.967   0.785   9.627
   14        2.029   5.842   0.922   0.770   9.563
   15        2.038   5.848   1.000   0.817   9.703
   16        2.032   5.839   0.965   0.797   9.634
   17        2.063   5.795   0.990   1.011   9.860
   18        2.035   5.844   0.980   0.811   9.671
   19        2.034   5.846   0.976   0.797   9.653
   20        2.043   5.819   1.028   0.825   9.715
   21        2.046   5.826   1.064   0.856   9.792
   22        2.032   5.844   0.955   0.787   9.618
   23        2.034   5.846   0.972   0.799   9.652
   24        2.032   5.845   0.953   0.783   9.613
   25        2.032   5.840   0.948   0.788   9.608
   26        2.033   5.846   0.962   0.788   9.630
   27        2.038   5.846   1.013   0.813   9.709
   28        2.038   5.848   0.996   0.811   9.693
   29        2.036   5.850   0.985   0.800   9.672
   30        2.035   5.846   0.989   0.807   9.677
   31        2.041   5.854   1.035   0.826   9.755
   32        2.035   5.844   0.979   0.818   9.677
   33        1.582   3.532   0.000   0.000   5.114
   34        1.576   3.502   0.000   0.000   5.078
   35        1.578   3.512   0.000   0.000   5.090
   36        1.582   3.530   0.000   0.000   5.112
   37        1.580   3.529   0.000   0.000   5.109
   38        1.576   3.492   0.000   0.000   5.069
   39        1.579   3.504   0.000   0.000   5.082
   40        1.576   3.506   0.000   0.000   5.082
   41        1.575   3.499   0.000   0.000   5.074
   42        1.575   3.498   0.000   0.000   5.073
   43        1.576   3.503   0.000   0.000   5.079
   44        1.578   3.517   0.000   0.000   5.095
   45        1.578   3.513   0.000   0.000   5.092
   46        1.581   3.495   0.000   0.000   5.076
   47        1.578   3.510   0.000   0.000   5.088
   48        1.582   3.521   0.000   0.000   5.103
   49        1.578   3.496   0.000   0.000   5.074
   50        1.580   3.519   0.000   0.000   5.098
   51        1.583   3.521   0.000   0.000   5.104
   52        1.583   3.513   0.000   0.000   5.096
   53        1.582   3.526   0.000   0.000   5.108
   54        1.583   3.513   0.000   0.000   5.096
   55        1.577   3.501   0.000   0.000   5.078
   56        1.581   3.513   0.000   0.000   5.094
   57        1.579   3.504   0.000   0.000   5.083
   58        1.578   3.515   0.000   0.000   5.093
   59        1.577   3.513   0.000   0.000   5.090
   60        1.579   3.519   0.000   0.000   5.098
   61        1.580   3.515   0.000   0.000   5.095
   62        1.576   3.493   0.000   0.000   5.069
   63        1.581   3.536   0.000   0.000   5.117
   64        1.577   3.512   0.000   0.000   5.090
   65        1.577   3.497   0.000   0.000   5.075
   66        1.581   3.518   0.000   0.000   5.099
   67        1.577   3.501   0.000   0.000   5.078
   68        1.576   3.509   0.000   0.000   5.085
   69        1.576   3.500   0.000   0.000   5.077
   70        1.578   3.501   0.000   0.000   5.079
   71        1.578   3.501   0.000   0.000   5.079
   72        1.584   3.511   0.000   0.000   5.096
   73        1.580   3.521   0.000   0.000   5.101
   74        1.577   3.506   0.000   0.000   5.083
   75        1.580   3.521   0.000   0.000   5.101
   76        1.576   3.491   0.000   0.000   5.068
   77        1.582   3.533   0.000   0.000   5.115
   78        1.578   3.512   0.000   0.000   5.090
   79        1.575   3.483   0.000   0.000   5.058
   80        1.582   3.511   0.000   0.000   5.093
   81        1.584   3.530   0.000   0.000   5.114
   82        1.582   3.524   0.000   0.000   5.106
   83        1.578   3.502   0.000   0.000   5.080
   84        1.580   3.513   0.000   0.000   5.093
   85        1.576   3.499   0.000   0.000   5.075
   86        1.580   3.520   0.000   0.000   5.101
   87        1.580   3.519   0.000   0.000   5.099
   88        1.577   3.507   0.000   0.000   5.083
   89        1.581   3.524   0.000   0.000   5.105
   90        1.580   3.501   0.000   0.000   5.081
   91        1.577   3.500   0.000   0.000   5.078
   92        1.578   3.510   0.000   0.000   5.088
   93        1.581   3.518   0.000   0.000   5.099
   94        1.576   3.506   0.000   0.000   5.083
   95        1.579   3.517   0.000   0.000   5.097
--------------------------------------------------
tot        164.676 408.048  31.208  26.293 630.225



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000   0.002   0.003
    2       -0.000  -0.000  -0.000  -0.000  -0.000
    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   0.001   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   0.001
    9       -0.006  -0.011   0.008   0.927   0.919
   10        0.000  -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000   0.000   0.000
   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   0.000  -0.000  -0.002  -0.002
   15        0.000   0.000  -0.000  -0.001  -0.001
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17       -0.002   0.003  -0.045  -0.529  -0.574
   18       -0.000   0.000  -0.000  -0.001  -0.001
   19        0.000   0.000  -0.000  -0.000  -0.000
   20       -0.001  -0.002  -0.013  -0.075  -0.090
   21       -0.001  -0.002  -0.012  -0.053  -0.067
   22       -0.000   0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000  -0.000  -0.001  -0.001
   25       -0.000   0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000  -0.001  -0.001
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28       -0.000   0.000  -0.000  -0.002  -0.002
   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  -0.000  -0.000  -0.000
   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   0.001   0.000   0.000   0.001
   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   0.001   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   0.000   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   0.004   0.000   0.000   0.004
   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   0.001   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   0.000   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   0.005   0.000   0.000   0.006
   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       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   72       -0.000  -0.002   0.000   0.000  -0.002
   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   0.020   0.000   0.000   0.021
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.006   0.000   0.000   0.007
   80        0.000   0.005   0.000   0.000   0.005
   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   0.004   0.000   0.000   0.005
   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   0.000   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         -0.010   0.027  -0.063   0.264   0.218

    CHARGE:  cpu time      0.0768: real time      0.0768
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.8536: real time     54.8865
    FORNL :  cpu time      0.6661: real time      0.6669
    STRESS:  cpu time      2.0314: real time      2.0327
    FORCOR:  cpu time      0.2768: real time      0.2769
    FORHAR:  cpu time      0.0271: real time      0.0271
    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  -18140.94406-18296.24199-18383.51816   -23.52221   -22.19495  -108.73128
  Hartree  3754.21415  3641.25284  3602.58029   -31.46588   -24.69940   -64.91132
  E(xc)   -2772.00874 -2772.19332 -2772.38373     0.14718    -0.01317    -0.10871
  Local   -1842.90426 -1577.60391 -1452.37206    54.67505    49.49584   173.04879
  n-local   718.14117   720.58996   723.03103    -1.33527     0.02947     0.47946
  augment  -576.10718  -575.29307  -575.13582    -1.76531    -0.50244     0.21066
  Kinetic 15540.46351 15542.14461 15533.27218     1.99180    -0.80262    -0.72258
  Fock     -981.89127  -981.11975  -979.82748     2.92219     0.60019     0.60028
  -------------------------------------------------------------------------------------
  Total      59.13541    61.70747    55.81834     1.64756     1.91292    -0.13470
  in kB      76.66443    79.99890    72.36410     2.13593     2.47995    -0.17463
  external pressure =       76.34 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
 -----------------------------------------------------------------------------------------------
   -.260E+02 -.250E+02 -.303E+02   0.257E+02 0.244E+02 0.299E+02   0.294E+00 -.321E+00 -.156E+00   -.989E-03 -.105E-02 0.314E-03
   -.341E+02 0.131E+02 -.352E+02   0.343E+02 -.130E+02 0.356E+02   0.122E+01 -.932E+00 -.457E+00   0.153E-02 -.110E-03 -.497E-03
   0.413E+01 -.318E+02 0.940E+01   -.498E+01 0.336E+02 -.986E+01   0.908E+00 -.896E+00 0.591E+00   0.953E-03 -.120E-02 -.814E-03
   0.385E+02 -.252E+02 -.486E+02   -.390E+02 0.261E+02 0.481E+02   -.320E+00 -.723E+00 0.130E+01   0.675E-03 -.317E-03 0.531E-03
   -.770E+01 -.476E+02 -.385E+02   0.700E+01 0.471E+02 0.401E+02   0.227E+00 0.424E+00 -.674E+00   -.153E-02 0.548E-03 0.997E-03
   0.931E+01 -.491E+01 -.741E+02   -.931E+01 0.335E+01 0.753E+02   -.231E+00 0.199E+01 -.112E+01   -.140E-02 0.130E-02 -.333E-03
   0.405E+02 0.370E+02 -.579E+01   -.390E+02 -.360E+02 0.633E+01   -.649E+00 -.333E+00 -.839E+00   0.753E-03 0.948E-04 0.308E-03
   -.241E+02 -.705E+02 -.655E+01   0.233E+02 0.703E+02 0.713E+01   0.486E+00 0.828E+00 0.688E-01   -.743E-03 -.724E-03 -.112E-02
   -.260E+01 -.229E+03 -.189E+03   0.149E+01 0.227E+03 0.188E+03   0.232E+01 0.278E+01 0.164E+01   -.616E-02 -.885E-02 -.374E-02
   0.518E+02 0.273E+02 0.692E+02   -.520E+02 -.290E+02 -.677E+02   0.799E+00 0.108E+01 -.183E+01   0.290E-02 0.139E-02 -.155E-02
   0.388E+02 -.880E+02 0.296E+02   -.385E+02 0.887E+02 -.295E+02   -.114E+01 0.267E+00 0.101E+00   -.383E-03 -.107E-02 -.345E-03
   0.800E+02 0.250E+02 0.116E+02   -.805E+02 -.245E+02 -.123E+02   0.618E+00 -.147E+01 0.138E+01   0.279E-02 -.906E-03 0.584E-03
   -.192E+02 -.330E+02 -.251E+02   0.195E+02 0.334E+02 0.248E+02   0.875E+00 -.332E+00 0.750E+00   0.724E-03 -.530E-03 0.778E-03
   0.236E+02 0.266E+02 -.186E+02   -.234E+02 -.268E+02 0.183E+02   -.214E+00 0.893E-01 -.322E+00   0.167E-02 0.202E-03 0.131E-02
   0.936E+01 0.383E+02 -.561E+02   -.870E+01 -.376E+02 0.543E+02   -.118E+01 -.383E+00 0.126E+01   -.764E-03 -.667E-03 0.115E-02
   -.543E+02 -.172E+02 0.998E+01   0.542E+02 0.171E+02 -.962E+01   0.755E+00 0.166E+00 -.836E+00   0.162E-02 0.851E-03 -.108E-02
   -.146E+03 0.163E+03 -.226E+03   0.146E+03 -.163E+03 0.225E+03   0.177E+00 -.812E+00 0.286E+01   -.609E-02 -.214E-03 -.432E-02
   0.325E+02 0.595E+02 0.429E+02   -.329E+02 -.592E+02 -.422E+02   -.875E+00 -.585E-01 -.135E+01   -.910E-03 0.125E-02 -.198E-02
   0.124E+02 -.371E+02 -.923E+01   -.113E+02 0.368E+02 0.964E+01   -.248E+00 0.922E+00 0.438E+00   0.344E-03 -.517E-03 -.476E-03
   -.152E+03 -.148E+03 0.190E+03   0.149E+03 0.145E+03 -.188E+03   0.143E+01 0.120E+01 -.215E+01   -.310E-02 -.224E-02 -.676E-03
   0.109E+03 0.198E+03 0.157E+03   -.108E+03 -.195E+03 -.155E+03   -.734E+00 -.287E+01 -.153E+01   0.181E-02 0.385E-02 0.303E-02
   0.509E+01 0.171E+02 0.131E+02   -.393E+01 -.169E+02 -.116E+02   -.859E+00 -.305E+00 0.119E+00   0.134E-02 0.674E-03 -.326E-03
   -.364E+02 -.138E+02 0.217E+02   0.355E+02 0.123E+02 -.226E+02   0.965E+00 0.379E+00 0.700E-01   -.719E-03 -.633E-03 0.122E-02
   0.117E+02 -.241E+02 0.563E+02   -.108E+02 0.236E+02 -.568E+02   -.689E+00 0.119E+00 -.539E-01   -.144E-03 -.963E-03 0.221E-02
   0.188E+02 0.545E+02 0.299E+02   -.175E+02 -.531E+02 -.281E+02   -.748E+00 -.126E+01 -.151E+01   0.143E-02 0.530E-03 0.135E-02
   -.153E+02 0.478E+02 0.267E+02   0.155E+02 -.471E+02 -.264E+02   0.455E+00 -.835E+00 -.377E+00   0.117E-02 -.730E-03 -.943E-03
   -.108E+03 -.798E+01 0.259E+02   0.107E+03 0.702E+01 -.262E+02   0.152E+01 0.121E+01 0.832E+00   0.719E-03 0.435E-03 -.106E-02
   0.886E+01 0.346E+02 0.131E+02   -.871E+01 -.357E+02 -.131E+02   -.574E+00 0.115E+01 0.107E+01   -.160E-02 0.778E-03 -.611E-03
   0.194E+02 -.148E+02 -.167E+02   -.202E+02 0.144E+02 0.167E+02   0.133E+00 -.500E+00 0.878E+00   0.274E-03 0.402E-04 0.105E-02
   -.702E+01 0.164E+02 0.489E+02   0.671E+01 -.159E+02 -.491E+02   -.340E+00 0.506E+00 -.553E+00   -.158E-02 0.753E-03 0.233E-02
   0.772E+01 0.623E+01 -.817E+01   -.826E+01 -.599E+01 0.801E+01   -.318E+00 0.265E+00 -.640E+00   -.428E-03 0.674E-03 0.150E-02
   -.340E+01 0.188E+02 0.157E+02   0.365E+01 -.187E+02 -.160E+02   0.575E-01 0.201E+00 -.142E+00   0.396E-03 -.260E-04 0.932E-03
   -.409E+01 0.294E+02 0.492E+02   0.419E+01 -.318E+02 -.519E+02   -.393E+00 0.125E+01 0.104E+01   0.139E-02 0.202E-03 -.437E-03
   -.348E+02 0.677E+02 0.250E+02   0.349E+02 -.683E+02 -.258E+02   -.158E+00 -.240E+00 0.122E-01   -.273E-03 -.237E-03 -.110E-02
   -.487E+02 -.157E+02 0.461E+02   0.506E+02 0.173E+02 -.477E+02   -.149E+01 -.196E+01 0.156E+01   -.846E-03 0.165E-03 0.299E-03
   0.208E+02 0.514E+02 0.192E+02   -.203E+02 -.518E+02 -.179E+02   0.479E+00 0.938E+00 -.160E+01   0.950E-03 0.144E-02 -.601E-03
   0.323E+02 -.122E+02 0.127E+02   -.343E+02 0.133E+02 -.131E+02   0.783E+00 -.106E+01 0.117E+00   0.529E-03 -.205E-03 -.368E-03
   -.290E+02 -.626E+02 0.243E+02   0.308E+02 0.636E+02 -.240E+02   -.229E+01 -.222E+00 -.722E+00   -.237E-03 -.103E-04 -.717E-03
   0.519E+01 0.113E+02 0.262E+02   -.346E+01 -.122E+02 -.265E+02   -.781E+00 0.131E+01 0.115E+01   0.107E-02 -.123E-03 0.129E-02
   0.682E+00 0.498E+01 -.554E+01   -.201E+00 -.390E+01 0.648E+01   -.787E+00 -.114E+01 -.886E+00   0.623E-03 0.218E-03 0.174E-03
   0.802E-01 0.499E+01 0.106E+02   0.517E-01 -.602E+01 -.107E+02   -.144E+00 0.902E+00 -.114E-01   -.165E-03 -.160E-03 0.144E-03
   -.539E+01 0.469E+00 -.195E+02   0.721E+01 -.798E+00 0.195E+02   -.170E+01 0.812E+00 0.230E+00   0.684E-03 0.179E-03 0.464E-03
   0.934E+01 0.122E+02 -.786E+01   -.961E+01 -.113E+02 0.820E+01   -.161E-01 -.118E+01 -.423E+00   -.503E-04 -.633E-05 0.902E-03
   -.141E+02 0.134E+02 -.393E+02   0.129E+02 -.153E+02 0.392E+02   0.424E+00 0.170E+01 -.432E+00   0.374E-03 0.939E-03 0.544E-03
   0.155E+01 -.405E+01 0.128E+02   -.240E+01 0.553E+01 -.126E+02   0.100E+01 -.155E+01 -.244E+00   -.440E-03 0.180E-03 -.704E-03
   0.540E+02 -.861E+02 0.401E+01   -.543E+02 0.874E+02 -.931E+00   -.965E+00 0.521E+00 -.286E+01   0.437E-03 -.162E-02 -.198E-03
   0.118E+02 0.356E+02 0.329E+02   -.131E+02 -.337E+02 -.341E+02   0.145E+01 -.248E+01 0.730E+00   -.701E-03 0.890E-03 0.906E-03
   -.132E+02 0.256E+01 0.157E+01   0.145E+02 -.538E+01 -.175E+00   -.746E+00 0.319E+01 -.199E+01   0.161E-03 0.103E-03 0.266E-03
   0.212E+02 -.113E+02 0.125E+01   -.213E+02 0.110E+02 0.221E+00   -.508E+00 0.388E+00 -.157E+01   0.458E-03 -.230E-03 0.176E-03
   -.228E+02 0.101E+02 -.131E+02   0.242E+02 -.115E+02 0.146E+02   -.646E+00 0.740E+00 -.773E+00   -.689E-03 0.162E-03 0.105E-02
   0.100E+01 0.236E+02 -.572E+02   -.163E+01 -.246E+02 0.604E+02   0.953E+00 0.646E+00 -.121E+01   0.110E-03 0.324E-03 0.636E-03
   0.399E+02 -.261E+02 0.316E+01   -.429E+02 0.281E+02 -.286E+01   0.196E+01 -.117E+01 -.613E+00   0.366E-03 -.135E-03 0.364E-03
   0.362E+01 -.340E+02 -.108E+00   -.543E+01 0.360E+02 -.125E+01   0.224E+01 -.161E+01 0.155E+01   -.780E-04 -.555E-04 0.645E-03
   0.461E+02 0.102E+02 -.101E+03   -.479E+02 -.118E+02 0.106E+03   0.974E+00 0.219E+01 -.423E+01   0.105E-02 0.717E-03 -.150E-02
   0.162E+02 0.348E+02 -.121E+02   -.168E+02 -.358E+02 0.122E+02   0.304E+00 0.273E+00 0.155E+00   0.926E-03 0.597E-04 -.158E-03
   0.246E+02 0.260E+01 0.124E+02   -.276E+02 -.169E+01 -.163E+02   0.254E+01 -.111E+01 0.372E+01   0.589E-04 -.435E-03 -.928E-04
   -.337E+02 -.235E+02 0.471E+02   0.362E+02 0.211E+02 -.498E+02   -.217E+01 0.265E+01 0.258E+01   -.439E-03 -.844E-03 0.576E-03
   0.823E+00 -.218E+02 0.511E+00   -.171E+01 0.235E+02 -.761E+00   0.609E+00 -.100E+01 0.252E+00   -.389E-03 -.141E-03 0.611E-03
   -.144E+02 0.326E+01 -.732E+01   0.153E+02 -.477E+01 0.777E+01   -.964E+00 0.107E+01 -.362E+00   0.119E-03 -.371E-03 0.262E-03
   -.345E+02 0.420E+02 -.323E+02   0.365E+02 -.406E+02 0.306E+02   -.870E+00 -.773E+00 0.907E+00   -.160E-02 0.261E-03 -.733E-03
   0.276E+02 0.117E+02 -.186E+02   -.306E+02 -.131E+02 0.186E+02   0.232E+01 0.100E+01 0.715E+00   -.111E-03 -.156E-03 -.149E-03
   -.649E+01 -.112E+02 -.651E+00   0.892E+01 0.107E+02 -.101E+00   -.225E+01 0.103E+00 0.960E+00   0.869E-03 -.145E-03 -.196E-03
   -.146E+01 -.374E+02 -.274E+02   -.108E+01 0.370E+02 0.241E+02   0.261E+01 -.526E-01 0.272E+01   -.109E-02 -.103E-02 -.243E-03
   -.375E-01 -.558E+02 -.486E+02   0.214E+01 0.583E+02 0.497E+02   -.201E+01 -.247E+01 -.815E+00   0.319E-04 -.150E-02 -.915E-03
   0.265E+02 0.139E+01 -.418E+01   -.282E+02 -.266E+01 0.372E+01   0.757E+00 0.177E+01 0.250E+00   0.138E-02 0.333E-03 -.252E-03
   0.164E+02 -.639E+01 0.945E+00   -.189E+02 0.365E+01 0.135E+01   0.263E+01 0.247E+01 -.190E+01   0.873E-03 -.236E-03 -.321E-03
   0.542E+00 -.272E+02 -.582E+02   0.282E+00 0.273E+02 0.613E+02   -.783E+00 0.193E+00 -.202E+01   0.645E-05 0.190E-03 -.558E-04
   -.266E+02 -.135E+02 -.118E+03   0.261E+02 0.127E+02 0.120E+03   0.939E+00 0.146E+01 -.952E+00   -.232E-02 0.848E-03 -.131E-02
   0.862E+01 0.401E+02 -.435E+01   -.871E+01 -.408E+02 0.340E+01   0.291E+00 0.479E-01 0.103E+01   0.753E-05 0.649E-03 -.556E-03
   -.675E+01 -.443E+01 -.922E+01   0.857E+01 0.423E+01 0.744E+01   -.196E+01 -.189E+00 0.256E+01   0.500E-03 -.263E-03 -.104E-03
   -.140E+02 -.969E+02 0.499E+00   0.107E+02 0.946E+02 0.162E+01   0.370E+01 0.353E+01 -.237E+01   -.832E-03 -.161E-03 -.590E-03
   0.164E+03 0.309E+02 0.557E+02   -.171E+03 -.298E+02 -.574E+02   0.342E+01 -.122E+01 0.694E+00   0.315E-02 0.353E-03 -.278E-03
   -.390E+01 0.156E+02 0.277E+02   0.589E+01 -.161E+02 -.288E+02   -.244E+01 0.542E+00 0.629E+00   0.980E-03 0.233E-03 -.509E-03
   0.188E+02 -.572E+02 0.269E+02   -.195E+02 0.599E+02 -.289E+02   0.750E+00 -.215E+01 0.241E+01   0.374E-03 -.755E-03 0.511E-03
   0.372E+02 0.518E+01 0.372E+01   -.391E+02 -.513E+01 -.503E+01   0.116E+01 0.216E-01 0.119E+01   0.732E-03 0.108E-03 0.255E-03
   0.342E+02 -.262E+02 -.193E+02   -.352E+02 0.282E+02 0.197E+02   0.357E+00 -.167E+01 0.270E-01   0.439E-03 -.153E-03 0.353E-03
   0.128E+02 -.118E+02 -.112E+02   -.154E+02 0.172E+02 0.819E+01   0.125E+01 -.405E+01 0.229E+01   0.395E-03 -.852E-03 0.258E-03
   -.317E+02 0.744E+01 -.289E+02   0.337E+02 -.737E+01 0.298E+02   -.165E+01 -.288E+00 -.296E+00   -.433E-03 -.235E-03 -.141E-03
   -.104E+03 -.356E+02 0.190E+02   0.104E+03 0.369E+02 -.181E+02   0.357E+00 -.469E+00 -.105E+01   -.785E-03 0.429E-03 -.168E-02
   0.227E+02 0.118E+03 0.727E+02   -.240E+02 -.118E+03 -.769E+02   0.140E+01 -.619E+00 0.241E+01   -.134E-02 0.267E-02 -.634E-03
   -.164E+02 -.196E+02 0.301E+02   0.187E+02 0.239E+02 -.315E+02   -.151E+01 -.438E+01 0.125E+01   0.360E-04 0.850E-04 -.494E-03
   0.501E+01 0.122E+02 0.119E+02   -.852E+01 -.173E+02 -.975E+01   0.336E+01 0.457E+01 -.208E+01   -.404E-03 -.312E-03 0.220E-03
   -.431E+01 -.683E+01 0.906E+02   0.424E+01 0.842E+01 -.888E+02   0.726E-01 -.145E+01 -.180E+01   -.104E-02 -.128E-03 0.235E-02
   -.176E+02 0.224E+02 0.882E+01   0.196E+02 -.187E+02 -.672E+01   -.117E+01 -.418E+01 -.215E+01   0.596E-03 0.806E-03 0.669E-03
   -.105E+02 0.309E+01 0.648E+00   0.123E+02 -.415E+01 0.752E+00   -.164E+01 0.894E+00 -.208E+01   0.385E-03 -.873E-04 0.161E-03
   -.771E+01 -.188E+02 0.128E+02   0.767E+01 0.188E+02 -.146E+02   -.267E+00 0.331E+00 0.884E+00   -.514E-03 -.316E-03 0.596E-03
   0.549E+01 -.125E+02 0.143E+02   -.510E+01 0.131E+02 -.161E+02   -.729E+00 0.346E-01 0.149E+01   0.183E-03 0.142E-03 0.431E-03
   -.512E+01 0.317E+02 -.112E+02   0.646E+01 -.318E+02 0.117E+02   -.114E+01 -.713E+00 -.475E+00   0.570E-03 0.118E-03 0.503E-03
   -.153E+02 0.149E+02 -.600E+01   0.160E+02 -.156E+02 0.745E+01   -.632E+00 -.108E+00 -.154E+01   -.134E-03 -.293E-03 -.551E-03
   -.112E+02 0.416E+02 0.289E+02   0.119E+02 -.437E+02 -.304E+02   -.624E+00 0.126E+01 0.116E+01   -.433E-03 0.269E-03 0.206E-03
   0.404E+01 -.126E+02 0.415E+01   -.438E+01 0.123E+02 -.263E+01   0.603E+00 0.639E+00 -.158E+01   -.367E-03 0.167E-04 0.251E-03
   0.626E+01 0.320E+01 -.189E+02   -.720E+01 -.401E+01 0.189E+02   0.106E+01 0.668E+00 0.465E+00   -.113E-03 0.221E-03 0.101E-02
   -.219E+02 0.441E+02 -.104E+02   0.234E+02 -.459E+02 0.815E+01   -.880E+00 0.789E+00 0.200E+01   -.618E-03 0.245E-03 0.931E-03
   -.152E+02 -.792E+01 -.219E+02   0.153E+02 0.850E+01 0.229E+02   0.123E+00 -.796E+00 -.516E+00   0.482E-04 -.115E-03 0.405E-03
   -.368E+01 0.266E+02 -.450E+01   0.414E+01 -.298E+02 0.523E+01   -.563E+00 0.293E+01 -.102E+01   -.401E-04 -.213E-03 0.546E-03
 -----------------------------------------------------------------------------------------------
   -.122E+02 -.329E+01 0.539E+01   -.178E-13 -.746E-12 -.373E-13   0.101E+02 0.308E+01 -.263E+01   -.106E-02 -.534E-02 0.311E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.39000      0.12640      0.01768         0.058410     -1.115041     -0.557205
      7.98094      2.80477     -0.04088         1.787870     -1.185040     -0.255023
      8.09429      0.03464      2.50479         0.426528      0.708709      0.194406
      0.05481      0.09663     10.50294        -0.919349     -0.061081      1.198510
      2.63291      2.68993     -0.09706        -0.429958      0.013710      0.770562
      5.38231      5.27803      0.03952        -0.311732      1.047127     -0.359144
      8.05604      8.10577     10.70182         0.771681      0.576756     -0.550431
      2.65604     -0.11809      2.62721        -0.099001      0.894559      0.704565
      5.10588      2.46956      2.75949         2.244212      0.648481     -0.485290
      8.04573      5.42358      2.73486         0.882210     -0.340557     -0.948343
      5.44502     10.55577      5.37249        -1.241479      1.031870      0.206809
      8.05078      2.76186      5.23951         0.426236     -1.524188      1.244685
      7.98251      0.08717      7.92009         1.337168     -0.035078      0.668496
      0.01509      5.40769      0.06667        -0.120333     -0.079128     -0.693039
      2.82060      8.09012      0.04438        -0.929786      0.233941     -0.102484
      0.00430      2.65591      2.70223         1.045751      0.142581     -0.802577
      2.60607      5.41113      2.57830         0.078740     -0.756022      2.050401
      5.44575      8.02312      2.74605        -1.555420      0.224436     -1.060015
     -0.02505      0.00917      5.30132         0.833527      0.874076      1.009149
      2.66425      2.63819      5.50271        -1.287377     -0.703770     -0.854388
      5.37534      5.52451      5.50538        -0.077388     -0.081383      0.607244
      8.10003      8.10788      5.28437         0.058799     -0.204736      1.765662
      2.67618      0.06120      8.08044         0.424211     -1.075278     -0.794415
      5.36127      2.71178      8.01184         0.046001     -0.346711     -0.631622
      8.04849      5.45112      8.04127         0.421048     -0.226143     -0.230207
     -0.00222      8.16946      2.65751         0.759199     -0.398345     -0.226707
     -0.05544      5.44902      5.34812         1.604802      0.671369      0.807299
      2.67651      8.09680      5.38420        -0.624312      0.476285      1.387052
     -0.01039      2.85021      7.89277        -0.626962     -1.065958      1.228074
      2.67600      5.44147      8.13835        -0.828553      1.203715     -0.975542
      5.38835      8.09718      8.16499        -0.983164      0.612994     -1.041316
      0.02039      8.08912      8.10288         0.348286      0.338798     -0.455088
      9.42340      4.23477      4.17970        -0.348822     -0.956780     -1.516703
      1.29679      6.87973      4.13872        -0.130227     -0.953996     -0.890938
      1.32372      4.25502      6.70696         0.154608     -0.721685      0.169243
      6.60539      6.59194      4.00575         1.102553      0.736786     -0.477637
      9.48269      9.45419      3.98380        -1.107254     -0.148841     -0.281449
      1.44487      1.23448      4.01528        -0.898587      0.753982     -0.509205
      6.55766      3.97208      6.56836         0.852093      0.578490      1.057771
      9.38626      6.79974      6.69152        -0.433971     -0.237855     -0.089735
      1.28895      9.55943      6.75226        -0.039211      0.004629     -0.157827
      9.34887      4.03783      9.38401        -0.135551      0.624916      0.191240
      1.36639      6.81369      9.52148        -0.298008     -0.484267     -0.149807
      1.45143      3.96184      1.37483        -0.713690      0.034154     -0.544496
      4.02739      9.29630      3.96528         0.320633     -0.316461     -0.113917
      6.96837      0.94724      4.06519        -1.463034      1.858074     -0.211874
      3.98968      6.80596      6.95701         0.397202     -0.925279     -0.393761
      6.67252      9.31648      6.75038         0.440463      0.866030     -0.921303
      9.45067      1.42755      6.54415        -0.717200      0.213589     -0.336477
      3.94934      4.10255      9.22238         0.756724     -0.563544      0.634297
      6.67658      6.70011      9.17003         0.470561     -0.211373      1.852553
      9.53542      9.29368      9.41165        -0.780433      0.683161     -0.421563
      1.32542      1.44910      9.19847         0.782585      0.153880      0.428983
      6.85815      4.11882      1.21304        -0.665341      0.836245      0.845325
      9.43499      6.89034      1.31918        -0.246716     -0.689066      0.283482
      1.41160      9.35589      1.32111        -0.147258     -0.364347      0.358014
      4.01997      1.31633      6.80468         0.059770      0.639999      0.263435
      4.11471      9.41550      9.42269        -0.198021      0.580969      0.045071
      6.74539      1.48011      9.31064        -0.262034     -0.290980      0.028983
      4.02698      6.65053      1.56809         1.110219      0.471430     -0.712988
      6.81435      9.49123      1.21289        -0.315602     -0.216778      0.790715
      9.33892      1.50210      1.15163        -0.141020     -0.426669      0.356020
      3.84852      1.34240      1.39930         0.458970     -0.557259     -0.196404
      6.61865      1.45616      1.32638        -0.201573     -0.318415      0.154011
      9.56021      4.10290      1.46510        -0.836607      0.772637     -0.174525
      9.40801      1.43712      3.86197         0.513416      0.100524      0.095501
      1.30099      1.29024      1.12497        -0.080882      0.346152      0.750978
      4.04589      3.91025      1.14972         0.524555      0.831679      0.919422
      6.67953      6.83296      1.25658         0.250120     -0.683458      0.251761
      9.48711      9.55118      1.18215        -0.446892     -0.427267      1.188343
      3.96794      1.06464      4.20360         0.863988      1.811153     -0.613562
      6.95939      4.04679      4.03030        -2.355480     -0.297037     -0.965826
      9.40106      6.81559      4.00803        -0.829357      0.133892     -0.368924
      6.66960      1.30994      6.56969         0.156867      0.255202      0.824390
      9.36525      4.12796      6.71133        -0.613612      0.071318      0.056593
      9.48441      1.31108      9.12968        -0.685898      0.111694      0.380985
      1.42507      6.63117      1.40441        -1.139795      0.776263     -0.392811
      4.13142      9.42411      1.28734         0.131773     -0.265486      0.576909
      1.26198      3.85626      4.12135         1.047775      0.797427     -0.348459
      4.01629      6.74840      4.36820         0.344206     -1.237713     -1.538143
      6.71103      9.27325      3.97528         0.575505     -0.763763      0.001335
      1.33230      1.49054      6.66293         0.362711      0.088641     -0.211908
      3.97637      4.06011      6.54926         0.012862     -0.076028     -0.295039
      6.65098      6.84688      6.64304         0.682033     -1.143823     -0.390162
      9.32645      9.45299      6.75289        -0.080367     -0.035674     -1.015258
      4.08452      1.38770      9.51279        -0.353922      0.339025     -0.737275
      6.67701      4.04439      9.33304        -0.459174      0.596344     -0.128124
      9.34572      6.75008      9.40521         0.025992     -0.908898     -0.106972
      1.32726      9.47649      4.03370         0.023791     -0.837433     -0.322162
      1.34540      6.91574      6.82412        -0.063529     -0.704006     -0.162804
      3.97840      9.38325      6.74217         0.368882      0.436735     -0.307636
      1.25774      4.12663      9.35139         0.278212     -0.040209      0.576724
      4.03544      6.79377      9.58159         0.557258     -0.972333      0.101390
      6.75597      9.54036      9.33045         0.224459     -0.349996      0.451987
      1.49143      9.47124      9.44127        -0.181584      0.120748     -0.449860
 -----------------------------------------------------------------------------------
    total drift:                                0.067046      0.080619      0.055444


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1013.98937315 eV

  energy  without entropy=    -1013.98937315  energy(sigma->0) =    -1013.98937315

 d Force = 0.9249967E+01[ 0.481E+00, 0.180E+02]  d Energy = 0.8962053E+01 0.288E+00
 d Force = 0.2306596E+03[ 0.533E+02, 0.408E+03]  d Ewald  = 0.2285682E+03 0.209E+01


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


    POTLOK:  cpu time      4.0169: real time      4.0188


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


 Conjugate gradient step on ions:
 trial-energy change:   -8.962053  1 .order   -9.249967  -18.018437   -0.481497
  (g-gl).g = 0.207E+02      g.g   = 0.248E+02  gl.gl    = 0.584E+02
 g(Force)  = 0.248E+02   g(Stress)= 0.000E+00 ortho     =-0.460E+01
 gamma     =   0.35353
 trial     =   0.77782
 opt step  =   0.80159  (harmonic =   0.79918) maximal distance =0.16270318
 next E    = -1013.996722   (d E  =  -8.96940)


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


    WAVPRE:  cpu time      0.0275: real time      0.0510
    FEWALD:  cpu time      0.0042: real time      0.0042

 real space projection operators:
  total allocation   :      64558.12 KBytes
  max/ min on nodes  :       4818.88       3683.38

    ORTHCH:  cpu time      0.2141: real time      0.2141
     LOOP+:  cpu time   1317.1779: real time   1318.5113


--------------------------------------- Ionic step       12  -------------------------------------------




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


    POTLOK:  cpu time      0.2664: real time      0.2669
    SETDIJ:  cpu time      3.6918: real time      3.6934
     EDDAV:  cpu time     25.9999: real time     26.0192
       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     30.0394: real time     30.0607

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.6129153E-01  (-0.3591386E+00)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4077536 magnetization       0.2616383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.40605773
  -exchange      EXHF   =      2071.14581627
  -V(xc)+E(xc)   XCENC  =      1530.20222834
  PAW double counting   =     61717.36487767   -61108.58112518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.99958138
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.92797056 eV

  energy without entropy =    -1013.92797056  energy(sigma->0) =    -1013.92797056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2803: real time      0.2953
    SETDIJ:  cpu time      3.7389: real time      3.7405
     EDDAV:  cpu time     27.3941: real time     27.4143
       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     31.4937: real time     31.5305

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.6357982E-01  (-0.3295329E-01)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4030564 magnetization       0.2629801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.36372354
  -exchange      EXHF   =      2071.17168307
  -V(xc)+E(xc)   XCENC  =      1530.20457767
  PAW double counting   =     61720.23181288   -61111.43949676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.14227513
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99155038 eV

  energy without entropy =    -1013.99155038  energy(sigma->0) =    -1013.99155038
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2825: real time      0.2945
    SETDIJ:  cpu time      3.7212: real time      3.7232
     EDDAV:  cpu time     27.7765: real time     27.7972
       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     31.8613: real time     31.8960

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.5580571E-02  (-0.3388636E-02)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4050892 magnetization       0.2666518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.40342849
  -exchange      EXHF   =      2071.15677513
  -V(xc)+E(xc)   XCENC  =      1530.20549678
  PAW double counting   =     61720.37375972   -61111.58402917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.09157637
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99713095 eV

  energy without entropy =    -1013.99713095  energy(sigma->0) =    -1013.99713095
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2874: real time      0.2949
    SETDIJ:  cpu time      3.7181: real time      3.7200
     EDDAV:  cpu time     27.8753: real time     27.8956
       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      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9614: real time     31.9912

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.3493368E-03  (-0.1092273E-02)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4096860 magnetization       0.2687789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.31474973
  -exchange      EXHF   =      2071.12023593
  -V(xc)+E(xc)   XCENC  =      1530.20058452
  PAW double counting   =     61719.81618229   -61111.01923355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.14567251
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99678161 eV

  energy without entropy =    -1013.99678161  energy(sigma->0) =    -1013.99678161
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2954
    SETDIJ:  cpu time      3.7237: real time      3.7255
     EDDAV:  cpu time     27.6583: real time     27.6764
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7410: real time     31.7780

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.2631067E-03  (-0.5337356E-03)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4100032 magnetization       0.2680095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.20835875
  -exchange      EXHF   =      2071.12512282
  -V(xc)+E(xc)   XCENC  =      1530.19992442
  PAW double counting   =     61719.30427042   -61110.49022300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.27365206
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99704472 eV

  energy without entropy =    -1013.99704472  energy(sigma->0) =    -1013.99704472
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.7182: real time      3.7201
     EDDAV:  cpu time     28.1451: real time     28.1666
       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     32.2388: real time     32.2622

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.1465167E-03  (-0.2181342E-03)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4080254 magnetization       0.2666978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.14784500
  -exchange      EXHF   =      2071.12982850
  -V(xc)+E(xc)   XCENC  =      1530.20006906
  PAW double counting   =     61718.97491006   -61110.15109587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.34892944
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99719123 eV

  energy without entropy =    -1013.99719123  energy(sigma->0) =    -1013.99719123
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2950
    SETDIJ:  cpu time      3.7175: real time      3.7196
     EDDAV:  cpu time     27.8658: real time     27.8853
       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     31.9440: real time     31.9808

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.1450250E-03  (-0.1265479E-03)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4071033 magnetization       0.2660915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.11529234
  -exchange      EXHF   =      2071.12474595
  -V(xc)+E(xc)   XCENC  =      1530.19813248
  PAW double counting   =     61718.83130141   -61110.00783082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.37426438
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99733626 eV

  energy without entropy =    -1013.99733626  energy(sigma->0) =    -1013.99733626
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2957
    SETDIJ:  cpu time      3.7177: real time      3.7198
     EDDAV:  cpu time     28.0765: real time     28.0951
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0804: real time      0.0804
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1547: real time     32.1932

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.1091551E-03  (-0.7604766E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4070546 magnetization       0.2661653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.14053473
  -exchange      EXHF   =      2071.13211326
  -V(xc)+E(xc)   XCENC  =      1530.19881981
  PAW double counting   =     61718.70882723   -61109.88735232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.35519011
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99744541 eV

  energy without entropy =    -1013.99744541  energy(sigma->0) =    -1013.99744541
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2942
    SETDIJ:  cpu time      3.7192: real time      3.7211
     EDDAV:  cpu time     27.8640: real time     27.8838
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.9454: real time     31.9809

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.1011900E-03  (-0.5832821E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4075374 magnetization       0.2664505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.16085065
  -exchange      EXHF   =      2071.13330112
  -V(xc)+E(xc)   XCENC  =      1530.19950691
  PAW double counting   =     61718.60058269   -61109.78003659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.33592153
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99754660 eV

  energy without entropy =    -1013.99754660  energy(sigma->0) =    -1013.99754660
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2956
    SETDIJ:  cpu time      3.7141: real time      3.7161
     EDDAV:  cpu time     27.8370: real time     27.8572
       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     31.9100: real time     31.9486

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.9202413E-04  (-0.4923386E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4077590 magnetization       0.2666334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.15992437
  -exchange      EXHF   =      2071.13168540
  -V(xc)+E(xc)   XCENC  =      1530.19958290
  PAW double counting   =     61718.50062486   -61109.67964959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.33582928
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99763863 eV

  energy without entropy =    -1013.99763863  energy(sigma->0) =    -1013.99763863
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7159: real time      3.7179
     EDDAV:  cpu time     27.6539: real time     27.6744
       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     31.7454: real time     31.7679

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.8741526E-04  (-0.4578855E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4077588 magnetization       0.2666109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.15216727
  -exchange      EXHF   =      2071.13095139
  -V(xc)+E(xc)   XCENC  =      1530.19944842
  PAW double counting   =     61718.42952130   -61109.60788374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.34346760
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99772604 eV

  energy without entropy =    -1013.99772604  energy(sigma->0) =    -1013.99772604
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2784: real time      0.2946
    SETDIJ:  cpu time      3.7182: real time      3.7203
     EDDAV:  cpu time     26.5937: real time     26.6112
       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     30.6704: real time     30.7061

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.8418568E-04  (-0.4258301E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4076614 magnetization       0.2665684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.14835359
  -exchange      EXHF   =      2071.13137030
  -V(xc)+E(xc)   XCENC  =      1530.19945015
  PAW double counting   =     61718.37963073   -61109.55774332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.34803594
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99781023 eV

  energy without entropy =    -1013.99781023  energy(sigma->0) =    -1013.99781023
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2958
    SETDIJ:  cpu time      3.7203: real time      3.7219
     EDDAV:  cpu time     26.0693: real time     26.0870
       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     30.1656: real time     30.1856

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.8057861E-04  (-0.4070080E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4076126 magnetization       0.2665660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.14651589
  -exchange      EXHF   =      2071.13146180
  -V(xc)+E(xc)   XCENC  =      1530.19941780
  PAW double counting   =     61718.34733315   -61109.52558878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.34987033
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99789081 eV

  energy without entropy =    -1013.99789081  energy(sigma->0) =    -1013.99789081
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2951
    SETDIJ:  cpu time      3.7171: real time      3.7189
     EDDAV:  cpu time     26.0986: real time     26.1163
       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     30.1761: real time     30.2115

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.7792682E-04  (-0.3933935E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4076487 magnetization       0.2666468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.14580048
  -exchange      EXHF   =      2071.13157482
  -V(xc)+E(xc)   XCENC  =      1530.19940624
  PAW double counting   =     61718.32507041   -61109.50351080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.35058037
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99796873 eV

  energy without entropy =    -1013.99796873  energy(sigma->0) =    -1013.99796873
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2952
    SETDIJ:  cpu time      3.7133: real time      3.7152
     EDDAV:  cpu time     25.9710: real time     25.9896
       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     30.0421: real time     30.0798

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) :-0.7534843E-04  (-0.3801766E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4076942 magnetization       0.2667232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.14460302
  -exchange      EXHF   =      2071.13165325
  -V(xc)+E(xc)   XCENC  =      1530.19941634
  PAW double counting   =     61718.30708234   -61109.48551491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.35194952
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99804408 eV

  energy without entropy =    -1013.99804408  energy(sigma->0) =    -1013.99804408
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2960
    SETDIJ:  cpu time      3.7201: real time      3.7220
     EDDAV:  cpu time     26.3240: real time     26.3433
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.4035: real time     30.4418

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.7291706E-04  (-0.3683230E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4076910 magnetization       0.2667506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.14277041
  -exchange      EXHF   =      2071.13171290
  -V(xc)+E(xc)   XCENC  =      1530.19943654
  PAW double counting   =     61718.29189253   -61109.47020611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.35405389
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99811700 eV

  energy without entropy =    -1013.99811700  energy(sigma->0) =    -1013.99811700
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2956
    SETDIJ:  cpu time      3.7301: real time      3.7315
     EDDAV:  cpu time     25.9598: real time     25.9783
       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     30.0483: real time     30.0859

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.7072134E-04  (-0.3568420E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4076580 magnetization       0.2667530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.14131768
  -exchange      EXHF   =      2071.13183472
  -V(xc)+E(xc)   XCENC  =      1530.19946348
  PAW double counting   =     61718.28023982   -61109.45851922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.35576028
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99818772 eV

  energy without entropy =    -1013.99818772  energy(sigma->0) =    -1013.99818772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2944: real time      0.2950
    SETDIJ:  cpu time      3.7131: real time      3.7146
     EDDAV:  cpu time     26.0182: real time     26.0366
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0784
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.1057: real time     30.1267

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.6854324E-04  (-0.3456231E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4076319 magnetization       0.2667700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.14040799
  -exchange      EXHF   =      2071.13189733
  -V(xc)+E(xc)   XCENC  =      1530.19947258
  PAW double counting   =     61718.27210140   -61109.45046808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.35672296
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99825626 eV

  energy without entropy =    -1013.99825626  energy(sigma->0) =    -1013.99825626
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2950
    SETDIJ:  cpu time      3.7114: real time      3.7134
     EDDAV:  cpu time     25.8123: real time     25.8295
       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     29.8823: real time     29.9175

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.6645286E-04  (-0.3351199E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4076351 magnetization       0.2668153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13977787
  -exchange      EXHF   =      2071.13195215
  -V(xc)+E(xc)   XCENC  =      1530.19947406
  PAW double counting   =     61718.26732838   -61109.44580637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.35736452
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99832272 eV

  energy without entropy =    -1013.99832272  energy(sigma->0) =    -1013.99832272
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2956
    SETDIJ:  cpu time      3.7232: real time      3.7246
     EDDAV:  cpu time     25.9776: real time     25.9956
       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     30.0610: real time     30.0964

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.6447401E-04  (-0.3252648E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4076369 magnetization       0.2668570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13905039
  -exchange      EXHF   =      2071.13202774
  -V(xc)+E(xc)   XCENC  =      1530.19948800
  PAW double counting   =     61718.26359076   -61109.44211857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.35819617
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99838719 eV

  energy without entropy =    -1013.99838719  energy(sigma->0) =    -1013.99838719
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2964
    SETDIJ:  cpu time      3.7246: real time      3.7265
     EDDAV:  cpu time     25.7624: real time     25.7798
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.8471: real time     29.8823

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.6257115E-04  (-0.3157960E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4076256 magnetization       0.2668823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13824183
  -exchange      EXHF   =      2071.13210822
  -V(xc)+E(xc)   XCENC  =      1530.19951409
  PAW double counting   =     61718.26020748   -61109.43875141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.35915776
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99844976 eV

  energy without entropy =    -1013.99844976  energy(sigma->0) =    -1013.99844976
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2770: real time      0.2939
    SETDIJ:  cpu time      3.7205: real time      3.7218
     EDDAV:  cpu time     25.8666: real time     25.8833
       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     29.9439: real time     29.9789

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.6078718E-04  (-0.3067784E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4075968 magnetization       0.2668973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13752805
  -exchange      EXHF   =      2071.13219089
  -V(xc)+E(xc)   XCENC  =      1530.19954029
  PAW double counting   =     61718.25731920   -61109.43590938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.35999495
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99851055 eV

  energy without entropy =    -1013.99851055  energy(sigma->0) =    -1013.99851055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2964: real time      0.2971
    SETDIJ:  cpu time      3.7164: real time      3.7179
     EDDAV:  cpu time     25.9007: real time     25.9181
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.9932: real time     30.0128

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5904913E-04  (-0.2979652E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4075713 magnetization       0.2669143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13709385
  -exchange      EXHF   =      2071.13226676
  -V(xc)+E(xc)   XCENC  =      1530.19956366
  PAW double counting   =     61718.25566780   -61109.43435882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36048660
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99856960 eV

  energy without entropy =    -1013.99856960  energy(sigma->0) =    -1013.99856960
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2869: real time      0.2949
    SETDIJ:  cpu time      3.7240: real time      3.7255
     EDDAV:  cpu time     25.7727: real time     25.7917
       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     29.8638: real time     29.8923

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.5736601E-04  (-0.2894412E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4075578 magnetization       0.2669397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13681342
  -exchange      EXHF   =      2071.13233238
  -V(xc)+E(xc)   XCENC  =      1530.19958315
  PAW double counting   =     61718.25476867   -61109.43357833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36079086
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99862697 eV

  energy without entropy =    -1013.99862697  energy(sigma->0) =    -1013.99862697
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2966
    SETDIJ:  cpu time      3.7162: real time      3.7176
     EDDAV:  cpu time     25.6136: real time     25.6328
       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     29.7055: real time     29.7267

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5573968E-04  (-0.2814236E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4075461 magnetization       0.2669663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13644935
  -exchange      EXHF   =      2071.13238857
  -V(xc)+E(xc)   XCENC  =      1530.19960374
  PAW double counting   =     61718.25430300   -61109.43320734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36119276
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99868270 eV

  energy without entropy =    -1013.99868270  energy(sigma->0) =    -1013.99868270
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2952
    SETDIJ:  cpu time      3.7180: real time      3.7199
     EDDAV:  cpu time     25.7037: real time     25.7220
       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     29.7804: real time     29.8170

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.5419717E-04  (-0.2735902E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4075249 magnetization       0.2669829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13612409
  -exchange      EXHF   =      2071.13246873
  -V(xc)+E(xc)   XCENC  =      1530.19963121
  PAW double counting   =     61718.25396940   -61109.43295357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36160002
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99873690 eV

  energy without entropy =    -1013.99873690  energy(sigma->0) =    -1013.99873690
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2955
    SETDIJ:  cpu time      3.7204: real time      3.7224
     EDDAV:  cpu time     25.6167: real time     25.6357
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.6978: real time     29.7348

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5269780E-04  (-0.2660984E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4075008 magnetization       0.2669961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13587953
  -exchange      EXHF   =      2071.13254052
  -V(xc)+E(xc)   XCENC  =      1530.19965934
  PAW double counting   =     61718.25370070   -61109.43277994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36190214
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99878960 eV

  energy without entropy =    -1013.99878960  energy(sigma->0) =    -1013.99878960
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2949
    SETDIJ:  cpu time      3.7206: real time      3.7226
     EDDAV:  cpu time     25.6302: real time     25.6473
       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     29.7100: real time     29.7452

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5125337E-04  (-0.2587131E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4074752 magnetization       0.2670092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13578837
  -exchange      EXHF   =      2071.13261943
  -V(xc)+E(xc)   XCENC  =      1530.19968741
  PAW double counting   =     61718.25369341   -61109.43288770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36203648
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99884085 eV

  energy without entropy =    -1013.99884085  energy(sigma->0) =    -1013.99884085
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2953
    SETDIJ:  cpu time      3.7087: real time      3.7104
     EDDAV:  cpu time     25.5790: real time     25.5978
       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     29.6624: real time     29.6835

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4984249E-04  (-0.2516834E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4074528 magnetization       0.2670261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13576207
  -exchange      EXHF   =      2071.13268954
  -V(xc)+E(xc)   XCENC  =      1530.19971416
  PAW double counting   =     61718.25429622   -61109.43361402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36208597
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99889070 eV

  energy without entropy =    -1013.99889070  energy(sigma->0) =    -1013.99889070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2957
    SETDIJ:  cpu time      3.7273: real time      3.7295
     EDDAV:  cpu time     25.5621: real time     25.5795
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.6648: real time     29.6846

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4847839E-04  (-0.2447505E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4074313 magnetization       0.2670438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13572328
  -exchange      EXHF   =      2071.13274698
  -V(xc)+E(xc)   XCENC  =      1530.19974108
  PAW double counting   =     61718.25496338   -61109.43440410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36213468
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99893917 eV

  energy without entropy =    -1013.99893917  energy(sigma->0) =    -1013.99893917
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2947
    SETDIJ:  cpu time      3.7187: real time      3.7207
     EDDAV:  cpu time     25.5271: real time     25.5455
       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     29.6061: real time     29.6417

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.4716843E-04  (-0.2382667E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4074054 magnetization       0.2670594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13569236
  -exchange      EXHF   =      2071.13281942
  -V(xc)+E(xc)   XCENC  =      1530.19976990
  PAW double counting   =     61718.25578971   -61109.43534722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36219725
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99898634 eV

  energy without entropy =    -1013.99898634  energy(sigma->0) =    -1013.99898634
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2956
    SETDIJ:  cpu time      3.7176: real time      3.7190
     EDDAV:  cpu time     25.5431: real time     25.5608
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0800: real time      0.0800
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.6376: real time     29.6574

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4590125E-04  (-0.2318090E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4073774 magnetization       0.2670712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13573963
  -exchange      EXHF   =      2071.13288731
  -V(xc)+E(xc)   XCENC  =      1530.19980256
  PAW double counting   =     61718.25667399   -61109.43635953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36216839
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99903224 eV

  energy without entropy =    -1013.99903224  energy(sigma->0) =    -1013.99903224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2938
    SETDIJ:  cpu time      3.7264: real time      3.7283
     EDDAV:  cpu time     25.4852: real time     25.5022
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0785
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.5700: real time     29.6049

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.4465765E-04  (-0.2255549E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4073490 magnetization       0.2670836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13585117
  -exchange      EXHF   =      2071.13296121
  -V(xc)+E(xc)   XCENC  =      1530.19983361
  PAW double counting   =     61718.25785374   -61109.43767714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36206860
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99907690 eV

  energy without entropy =    -1013.99907690  energy(sigma->0) =    -1013.99907690
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2963
    SETDIJ:  cpu time      3.7193: real time      3.7214
     EDDAV:  cpu time     25.5830: real time     25.5990
       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     29.6641: real time     29.6970

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4346395E-04  (-0.2195242E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4073218 magnetization       0.2670972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13599990
  -exchange      EXHF   =      2071.13302083
  -V(xc)+E(xc)   XCENC  =      1530.19986412
  PAW double counting   =     61718.25913645   -61109.43910608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36190723
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99912037 eV

  energy without entropy =    -1013.99912037  energy(sigma->0) =    -1013.99912037
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2960
    SETDIJ:  cpu time      3.6953: real time      3.6966
     EDDAV:  cpu time     25.5777: real time     25.5956
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.6490: real time     29.6689

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4230722E-04  (-0.2137598E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4072944 magnetization       0.2671106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13617519
  -exchange      EXHF   =      2071.13309335
  -V(xc)+E(xc)   XCENC  =      1530.19989608
  PAW double counting   =     61718.26074655   -61109.44086124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36173367
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99916267 eV

  energy without entropy =    -1013.99916267  energy(sigma->0) =    -1013.99916267
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2957
    SETDIJ:  cpu time      3.7154: real time      3.7173
     EDDAV:  cpu time     25.5384: real time     25.5579
       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     29.6127: real time     29.6509

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4118065E-04  (-0.2080277E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4072668 magnetization       0.2671234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13635354
  -exchange      EXHF   =      2071.13314885
  -V(xc)+E(xc)   XCENC  =      1530.19992634
  PAW double counting   =     61718.26209060   -61109.44234922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36153833
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99920385 eV

  energy without entropy =    -1013.99920385  energy(sigma->0) =    -1013.99920385
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2951
    SETDIJ:  cpu time      3.7211: real time      3.7231
     EDDAV:  cpu time     25.5318: real time     25.5523
       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     29.6283: real time     29.6509

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.4008696E-04  (-0.2024885E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4072383 magnetization       0.2671347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13659089
  -exchange      EXHF   =      2071.13322612
  -V(xc)+E(xc)   XCENC  =      1530.19996097
  PAW double counting   =     61718.26377445   -61109.44417758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36130845
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99924394 eV

  energy without entropy =    -1013.99924394  energy(sigma->0) =    -1013.99924394
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2952
    SETDIJ:  cpu time      3.7228: real time      3.7242
     EDDAV:  cpu time     25.6722: real time     25.6907
       DOS:  cpu time      0.0013: 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     29.7544: real time     29.7913

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3902776E-04  (-0.1972048E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4072080 magnetization       0.2671454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13683767
  -exchange      EXHF   =      2071.13328551
  -V(xc)+E(xc)   XCENC  =      1530.19999258
  PAW double counting   =     61718.26525348   -61109.44580576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36104255
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99928297 eV

  energy without entropy =    -1013.99928297  energy(sigma->0) =    -1013.99928297
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2773: real time      0.2944
    SETDIJ:  cpu time      3.7177: real time      3.7195
     EDDAV:  cpu time     25.4663: real time     25.4848
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.5429: real time     29.5802

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3799271E-04  (-0.1919276E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4071805 magnetization       0.2671565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13712603
  -exchange      EXHF   =      2071.13335192
  -V(xc)+E(xc)   XCENC  =      1530.20002561
  PAW double counting   =     61718.26709709   -61109.44780439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36073661
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99932096 eV

  energy without entropy =    -1013.99932096  energy(sigma->0) =    -1013.99932096
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2855: real time      0.2959
    SETDIJ:  cpu time      3.7216: real time      3.7235
     EDDAV:  cpu time     25.5434: real time     25.5621
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.5516: real time     29.5827

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3700042E-04  (-0.1870197E-04)
 number of electron     761.9999956 magnetization       0.0000000
 augmentation part      -16.4071805 magnetization       0.2671565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54821.76708655
  -Hartree energ DENC   =    -10996.13743257
  -exchange      EXHF   =      2071.13341638
  -V(xc)+E(xc)   XCENC  =      1530.20005816
  PAW double counting   =     61718.26891500   -61109.44977391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.36041247
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.99935796 eV

  energy without entropy =    -1013.99935796  energy(sigma->0) =    -1013.99935796
  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 -73.5842       2 -73.4652       3 -73.4747       4 -73.2056       5 -73.5871
       6 -74.0220       7 -73.6333       8 -73.3435       9 -70.4367      10 -73.9969
      11 -73.5093      12 -73.5417      13 -73.5167      14 -73.8237      15 -73.3736
      16 -73.4943      17 -71.9402      18 -73.7130      19 -73.4359      20 -73.5134
      21 -73.4732      22 -73.9017      23 -73.4623      24 -73.7989      25 -73.8230
      26 -73.6972      27 -73.4125      28 -73.2130      29 -73.3813      30 -73.4453
      31 -73.1911      32 -73.2344      33 -61.4699      34 -61.0173      35 -61.1708
      36 -61.8190      37 -61.6429      38 -60.8621      39 -61.3607      40 -61.2362
      41 -60.8216      42 -61.1360      43 -61.0717      44 -61.2176      45 -61.1918
      46 -61.0705      47 -61.0177      48 -61.3745      49 -61.0015      50 -61.5554
      51 -61.5434      52 -61.1140      53 -61.3666      54 -61.5258      55 -61.3818
      56 -61.2311      57 -61.2613      58 -61.0636      59 -61.3195      60 -61.3457
      61 -61.3952      62 -60.8940      63 -61.3199      64 -61.3625      65 -61.2569
      66 -61.3636      67 -60.9455      68 -61.3682      69 -61.4733      70 -61.0882
      71 -61.1244      72 -61.5978      73 -61.6072      74 -61.2196      75 -61.4040
      76 -60.7606      77 -61.5572      78 -61.2324      79 -60.9829      80 -61.3629
      81 -61.7780      82 -61.3783      83 -61.4401      84 -61.3594      85 -61.0677
      86 -61.5132      87 -61.6078      88 -61.2570      89 -61.2684      90 -60.9273
      91 -60.9133      92 -61.2847      93 -61.3656      94 -61.1058      95 -61.1330



 E-fermi :   7.4724     XC(G=0):  -9.3624     alpha+bet :-16.8580

 Fermi energy:         7.1225015281

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.6856      1.00000
      2     -30.6277      1.00000
      3     -30.5664      1.00000
      4     -30.4931      1.00000
      5     -30.4492      1.00000
      6     -30.4362      1.00000
      7     -30.4231      1.00000
      8     -30.3622      1.00000
      9     -30.3128      1.00000
     10     -30.3097      1.00000
     11     -30.2845      1.00000
     12     -30.2743      1.00000
     13     -30.2723      1.00000
     14     -30.2389      1.00000
     15     -30.2062      1.00000
     16     -30.1952      1.00000
     17     -30.1610      1.00000
     18     -30.1521      1.00000
     19     -30.1431      1.00000
     20     -30.1373      1.00000
     21     -30.1281      1.00000
     22     -30.1101      1.00000
     23     -30.0845      1.00000
     24     -30.0751      1.00000
     25     -30.0323      1.00000
     26     -30.0150      1.00000
     27     -29.9469      1.00000
     28     -29.9210      1.00000
     29     -29.8912      1.00000
     30     -29.8686      1.00000
     31     -29.3226      1.00000
     32     -29.0197      1.00000
     33     -16.2341      1.00000
     34     -16.2226      1.00000
     35     -16.1853      1.00000
     36     -15.9781      1.00000
     37     -15.9513      1.00000
     38     -15.8815      1.00000
     39     -15.8555      1.00000
     40     -15.7025      1.00000
     41     -15.6424      1.00000
     42     -15.5855      1.00000
     43     -15.5683      1.00000
     44     -15.5247      1.00000
     45     -15.4852      1.00000
     46     -15.4824      1.00000
     47     -15.4400      1.00000
     48     -15.4069      1.00000
     49     -15.3881      1.00000
     50     -15.3602      1.00000
     51     -15.3311      1.00000
     52     -15.3144      1.00000
     53     -15.2888      1.00000
     54     -15.2639      1.00000
     55     -15.2472      1.00000
     56     -15.2231      1.00000
     57     -15.2017      1.00000
     58     -15.1499      1.00000
     59     -15.1311      1.00000
     60     -15.0947      1.00000
     61     -15.0736      1.00000
     62     -15.0143      1.00000
     63     -14.9936      1.00000
     64     -14.9648      1.00000
     65     -14.9507      1.00000
     66     -14.9236      1.00000
     67     -14.8654      1.00000
     68     -14.8412      1.00000
     69     -14.7865      1.00000
     70     -14.6419      1.00000
     71     -14.5919      1.00000
     72     -14.5126      1.00000
     73     -14.4693      1.00000
     74     -14.4400      1.00000
     75     -14.3724      1.00000
     76     -14.3528      1.00000
     77     -14.2920      1.00000
     78     -14.2677      1.00000
     79     -14.2621      1.00000
     80     -14.1946      1.00000
     81     -13.9332      1.00000
     82     -13.4550      1.00000
     83     -13.4110      1.00000
     84     -13.3323      1.00000
     85     -13.2968      1.00000
     86     -13.2467      1.00000
     87     -13.2181      1.00000
     88     -13.1962      1.00000
     89     -13.1171      1.00000
     90     -13.0640      1.00000
     91     -13.0077      1.00000
     92     -12.9122      1.00000
     93     -12.8365      1.00000
     94     -12.7864      1.00000
     95     -12.5565      1.00000
     96     -12.1444      1.00000
     97     -12.0908      1.00000
     98     -12.0603      1.00000
     99     -12.0582      1.00000
    100     -12.0040      1.00000
    101     -11.9723      1.00000
    102     -11.9614      1.00000
    103     -11.9411      1.00000
    104     -11.9006      1.00000
    105     -11.8854      1.00000
    106     -11.8636      1.00000
    107     -11.8090      1.00000
    108     -11.7806      1.00000
    109     -11.7502      1.00000
    110     -11.7380      1.00000
    111     -11.7229      1.00000
    112     -11.7143      1.00000
    113     -11.6812      1.00000
    114     -11.6655      1.00000
    115     -11.6564      1.00000
    116     -11.6332      1.00000
    117     -11.6138      1.00000
    118     -11.6024      1.00000
    119     -11.5907      1.00000
    120     -11.5767      1.00000
    121     -11.5753      1.00000
    122     -11.5466      1.00000
    123     -11.5309      1.00000
    124     -11.5214      1.00000
    125     -11.5063      1.00000
    126     -11.4857      1.00000
    127     -11.4840      1.00000
    128     -11.4502      1.00000
    129     -11.4304      1.00000
    130     -11.4127      1.00000
    131     -11.3699      1.00000
    132     -11.3637      1.00000
    133     -11.3454      1.00000
    134     -11.3189      1.00000
    135     -11.3093      1.00000
    136     -11.2584      1.00000
    137     -11.2147      1.00000
    138     -11.1669      1.00000
    139     -11.1359      1.00000
    140     -11.0151      1.00000
    141     -10.9805      1.00000
    142     -10.8657      1.00000
    143     -10.5724      1.00000
    144     -10.1349      1.00000
    145     -10.0887      1.00000
    146     -10.0398      1.00000
    147     -10.0259      1.00000
    148      -9.9905      1.00000
    149      -9.9594      1.00000
    150      -9.9211      1.00000
    151      -9.8872      1.00000
    152      -9.8506      1.00000
    153      -9.8281      1.00000
    154      -9.7902      1.00000
    155      -9.7093      1.00000
    156      -9.6313      1.00000
    157      -9.6076      1.00000
    158      -9.5376      1.00000
    159      -9.5051      1.00000
    160      -9.4735      1.00000
    161      -9.4677      1.00000
    162      -9.4176      1.00000
    163      -9.4001      1.00000
    164      -9.3467      1.00000
    165      -9.3058      1.00000
    166      -9.2993      1.00000
    167      -9.2889      1.00000
    168      -9.2450      1.00000
    169      -9.2322      1.00000
    170      -9.1970      1.00000
    171      -9.1600      1.00000
    172      -9.1299      1.00000
    173      -9.1185      1.00000
    174      -9.1126      1.00000
    175      -9.0808      1.00000
    176      -9.0709      1.00000
    177      -9.0280      1.00000
    178      -8.9678      1.00000
    179      -8.9573      1.00000
    180      -8.9360      1.00000
    181      -8.8982      1.00000
    182      -8.8660      1.00000
    183      -8.8252      1.00000
    184      -8.8164      1.00000
    185      -8.4458      1.00000
    186      -8.4279      1.00000
    187      -8.4018      1.00000
    188      -8.3505      1.00000
    189      -7.6672      1.00000
    190      -7.6473      1.00000
    191      -7.6214      1.00000
    192       0.1991      1.00000
    193       0.2122      1.00000
    194       0.2285      1.00000
    195       0.2521      1.00000
    196       0.2739      1.00000
    197       0.2911      1.00000
    198       0.9570      1.00000
    199       0.9726      1.00000
    200       0.9889      1.00000
    201       1.0227      1.00000
    202       1.0395      1.00000
    203       1.0906      1.00000
    204       1.1008      1.00000
    205       1.1030      1.00000
    206       1.1215      1.00000
    207       1.1461      1.00000
    208       1.1570      1.00000
    209       1.1749      1.00000
    210       1.2134      1.00000
    211       1.2236      1.00000
    212       1.2624      1.00000
    213       1.2767      1.00000
    214       1.2970      1.00000
    215       1.3023      1.00000
    216       1.3242      1.00000
    217       1.3315      1.00000
    218       1.3504      1.00000
    219       1.3813      1.00000
    220       1.3952      1.00000
    221       1.4112      1.00000
    222       1.4156      1.00000
    223       1.4458      1.00000
    224       1.4600      1.00000
    225       1.4884      1.00000
    226       1.4995      1.00000
    227       1.5158      1.00000
    228       1.5204      1.00000
    229       1.5468      1.00000
    230       1.5655      1.00000
    231       1.5755      1.00000
    232       1.5848      1.00000
    233       1.5989      1.00000
    234       1.6162      1.00000
    235       1.6513      1.00000
    236       1.6528      1.00000
    237       1.6632      1.00000
    238       1.6842      1.00000
    239       1.7120      1.00000
    240       1.7169      1.00000
    241       1.7476      1.00000
    242       1.7556      1.00000
    243       1.7875      1.00000
    244       1.7987      1.00000
    245       1.8157      1.00000
    246       1.8272      1.00000
    247       1.8707      1.00000
    248       1.8806      1.00000
    249       1.9136      1.00000
    250       1.9410      1.00000
    251       1.9468      1.00000
    252       1.9883      1.00000
    253       2.0053      1.00000
    254       2.0354      1.00000
    255       2.0435      1.00000
    256       2.0798      1.00000
    257       2.0841      1.00000
    258       2.1225      1.00000
    259       2.1354      1.00000
    260       2.1554      1.00000
    261       2.1746      1.00000
    262       2.2194      1.00000
    263       2.2425      1.00000
    264       2.3384      1.00000
    265       2.3621      1.00000
    266       2.4008      1.00000
    267       2.4244      1.00000
    268       2.4597      1.00000
    269       2.4974      1.00000
    270       2.5117      1.00000
    271       2.5279      1.00000
    272       2.5542      1.00000
    273       2.6082      1.00000
    274       2.6393      1.00000
    275       2.6537      1.00000
    276       2.7345      1.00000
    277       2.7471      1.00000
    278       2.7627      1.00000
    279       2.8113      1.00000
    280       2.8613      1.00000
    281       2.8929      1.00000
    282       2.9364      1.00000
    283       2.9476      1.00000
    284       2.9554      1.00000
    285       2.9808      1.00000
    286       2.9922      1.00000
    287       3.0110      1.00000
    288       3.0168      1.00000
    289       3.0297      1.00000
    290       3.0461      1.00000
    291       3.0790      1.00000
    292       3.0990      1.00000
    293       3.1232      1.00000
    294       3.1444      1.00000
    295       3.1519      1.00000
    296       3.1714      1.00000
    297       3.2051      1.00000
    298       3.2070      1.00000
    299       3.2377      1.00000
    300       3.2441      1.00000
    301       3.2611      1.00000
    302       3.2827      1.00000
    303       3.2920      1.00000
    304       3.2999      1.00000
    305       3.3155      1.00000
    306       3.3356      1.00000
    307       3.3445      1.00000
    308       3.3775      1.00000
    309       3.3872      1.00000
    310       3.4022      1.00000
    311       3.4179      1.00000
    312       3.4345      1.00000
    313       3.4670      1.00000
    314       3.4769      1.00000
    315       3.4842      1.00000
    316       3.4966      1.00000
    317       3.5048      1.00000
    318       3.5220      1.00000
    319       3.5526      1.00000
    320       3.5585      1.00000
    321       3.5834      1.00000
    322       3.5896      1.00000
    323       3.6322      1.00000
    324       3.6479      1.00000
    325       3.6731      1.00000
    326       3.7031      1.00000
    327       3.7100      1.00000
    328       3.7179      1.00000
    329       3.7517      1.00000
    330       3.7648      1.00000
    331       3.7849      1.00000
    332       3.8003      1.00000
    333       3.8283      1.00000
    334       3.8373      1.00000
    335       3.8453      1.00000
    336       3.8677      1.00000
    337       3.8782      1.00000
    338       3.9047      1.00000
    339       3.9204      1.00000
    340       3.9375      1.00000
    341       3.9397      1.00000
    342       3.9733      1.00000
    343       3.9976      1.00000
    344       4.0119      1.00000
    345       4.0380      1.00000
    346       4.0471      1.00000
    347       4.0735      1.00000
    348       4.0848      1.00000
    349       4.0972      1.00000
    350       4.1166      1.00000
    351       4.1251      1.00000
    352       4.1622      1.00000
    353       4.1751      1.00000
    354       4.1830      1.00000
    355       4.1842      1.00000
    356       4.2437      1.00000
    357       4.3229      1.00000
    358       4.3706      1.00000
    359       4.3886      1.00000
    360       4.4066      1.00000
    361       4.4342      1.00000
    362       4.4599      1.00000
    363       4.4840      1.00000
    364       4.4965      1.00000
    365       4.5164      1.00000
    366       4.5209      1.00000
    367       4.5730      1.00000
    368       4.5876      1.00000
    369       4.6618      1.00000
    370       4.6907      1.00000
    371       4.7224      1.00000
    372       4.7473      1.00000
    373       4.7782      1.00000
    374       4.7969      1.00000
    375       4.8076      1.00000
    376       4.8360      1.00000
    377       4.8516      1.00000
    378       4.8663      1.00000
    379       4.8961      1.00000
    380       4.9083      1.00000
    381       6.8850      1.00000
    382       8.3753      0.00000
    383       8.4041      0.00000
    384       8.4261      0.00000
    385       8.4432      0.00000
    386       8.4621      0.00000
    387       8.4877      0.00000
    388       8.5046      0.00000
    389       8.5296      0.00000
    390       8.5321      0.00000
    391       8.5459      0.00000
    392       8.5574      0.00000
    393       8.5604      0.00000
    394       8.5701      0.00000
    395       8.5850      0.00000
    396       8.6004      0.00000
    397       8.6139      0.00000
    398       8.6210      0.00000
    399       8.6329      0.00000
    400       8.6409      0.00000
    401       8.6480      0.00000
    402       8.6567      0.00000
    403       8.6719      0.00000
    404       8.6844      0.00000
    405       8.6896      0.00000
    406       8.7027      0.00000
    407       8.7105      0.00000
    408       8.7204      0.00000
    409       8.7230      0.00000
    410       8.7269      0.00000
    411       8.7308      0.00000
    412       8.7446      0.00000
    413       8.7485      0.00000
    414       8.7578      0.00000
    415       8.7682      0.00000
    416       8.7709      0.00000
    417       8.7744      0.00000
    418       8.7822      0.00000
    419       8.7953      0.00000
    420       8.7978      0.00000
    421       8.8044      0.00000
    422       8.8152      0.00000
    423       8.8219      0.00000
    424       8.8246      0.00000
    425       8.8367      0.00000
    426       8.8439      0.00000
    427       8.8475      0.00000
    428       8.8538      0.00000
    429       8.8650      0.00000
    430       8.8732      0.00000
    431       8.8763      0.00000
    432       8.8814      0.00000
    433       8.8896      0.00000
    434       8.8904      0.00000
    435       8.9011      0.00000
    436       8.9075      0.00000
    437       8.9120      0.00000
    438       8.9156      0.00000
    439       8.9191      0.00000
    440       8.9247      0.00000
    441       8.9299      0.00000
    442       8.9330      0.00000
    443       8.9470      0.00000
    444       8.9511      0.00000
    445       8.9565      0.00000
    446       8.9600      0.00000
    447       8.9629      0.00000
    448       8.9679      0.00000
    449       8.9746      0.00000
    450       8.9787      0.00000
    451       8.9895      0.00000
    452       8.9932      0.00000
    453       8.9954      0.00000
    454       8.9967      0.00000
    455       9.0017      0.00000
    456       9.0142      0.00000
    457       9.0163      0.00000
    458       9.0201      0.00000
    459       9.0239      0.00000
    460       9.0282      0.00000
    461       9.0332      0.00000
    462       9.0341      0.00000
    463       9.0399      0.00000
    464       9.0496      0.00000
 Fermi energy:         7.4723520325

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.6863      1.00000
      2     -30.6281      1.00000
      3     -30.5669      1.00000
      4     -30.4949      1.00000
      5     -30.4521      1.00000
      6     -30.4376      1.00000
      7     -30.4248      1.00000
      8     -30.3634      1.00000
      9     -30.3456      1.00000
     10     -30.3280      1.00000
     11     -30.3029      1.00000
     12     -30.2807      1.00000
     13     -30.2755      1.00000
     14     -30.2393      1.00000
     15     -30.2067      1.00000
     16     -30.1953      1.00000
     17     -30.1615      1.00000
     18     -30.1544      1.00000
     19     -30.1444      1.00000
     20     -30.1377      1.00000
     21     -30.1282      1.00000
     22     -30.1109      1.00000
     23     -30.0853      1.00000
     24     -30.0755      1.00000
     25     -30.0329      1.00000
     26     -30.0149      1.00000
     27     -29.9470      1.00000
     28     -29.9217      1.00000
     29     -29.8922      1.00000
     30     -29.8689      1.00000
     31     -29.6014      1.00000
     32     -28.5862      1.00000
     33     -16.2345      1.00000
     34     -16.2235      1.00000
     35     -16.1871      1.00000
     36     -15.9789      1.00000
     37     -15.9523      1.00000
     38     -15.8824      1.00000
     39     -15.8560      1.00000
     40     -15.7031      1.00000
     41     -15.6429      1.00000
     42     -15.5907      1.00000
     43     -15.5689      1.00000
     44     -15.5258      1.00000
     45     -15.4886      1.00000
     46     -15.4827      1.00000
     47     -15.4443      1.00000
     48     -15.4080      1.00000
     49     -15.3885      1.00000
     50     -15.3644      1.00000
     51     -15.3305      1.00000
     52     -15.3124      1.00000
     53     -15.2878      1.00000
     54     -15.2662      1.00000
     55     -15.2460      1.00000
     56     -15.2292      1.00000
     57     -15.2021      1.00000
     58     -15.1495      1.00000
     59     -15.1348      1.00000
     60     -15.0963      1.00000
     61     -15.0715      1.00000
     62     -15.0131      1.00000
     63     -14.9933      1.00000
     64     -14.9652      1.00000
     65     -14.9504      1.00000
     66     -14.9255      1.00000
     67     -14.8674      1.00000
     68     -14.8388      1.00000
     69     -14.7898      1.00000
     70     -14.6436      1.00000
     71     -14.5953      1.00000
     72     -14.5118      1.00000
     73     -14.4715      1.00000
     74     -14.4403      1.00000
     75     -14.3731      1.00000
     76     -14.3510      1.00000
     77     -14.2928      1.00000
     78     -14.2653      1.00000
     79     -14.2633      1.00000
     80     -14.1953      1.00000
     81     -13.9392      1.00000
     82     -13.4529      1.00000
     83     -13.4076      1.00000
     84     -13.3300      1.00000
     85     -13.2947      1.00000
     86     -13.2449      1.00000
     87     -13.2172      1.00000
     88     -13.1966      1.00000
     89     -13.1157      1.00000
     90     -13.0637      1.00000
     91     -13.0077      1.00000
     92     -12.9103      1.00000
     93     -12.8354      1.00000
     94     -12.7838      1.00000
     95     -12.5564      1.00000
     96     -12.1456      1.00000
     97     -12.0933      1.00000
     98     -12.0677      1.00000
     99     -12.0632      1.00000
    100     -12.0061      1.00000
    101     -11.9750      1.00000
    102     -11.9629      1.00000
    103     -11.9408      1.00000
    104     -11.9047      1.00000
    105     -11.8865      1.00000
    106     -11.8631      1.00000
    107     -11.8167      1.00000
    108     -11.7814      1.00000
    109     -11.7525      1.00000
    110     -11.7405      1.00000
    111     -11.7284      1.00000
    112     -11.7175      1.00000
    113     -11.6873      1.00000
    114     -11.6726      1.00000
    115     -11.6614      1.00000
    116     -11.6359      1.00000
    117     -11.6170      1.00000
    118     -11.6091      1.00000
    119     -11.5947      1.00000
    120     -11.5786      1.00000
    121     -11.5772      1.00000
    122     -11.5474      1.00000
    123     -11.5374      1.00000
    124     -11.5235      1.00000
    125     -11.5107      1.00000
    126     -11.4928      1.00000
    127     -11.4904      1.00000
    128     -11.4530      1.00000
    129     -11.4310      1.00000
    130     -11.4196      1.00000
    131     -11.3774      1.00000
    132     -11.3702      1.00000
    133     -11.3519      1.00000
    134     -11.3358      1.00000
    135     -11.3118      1.00000
    136     -11.2719      1.00000
    137     -11.2293      1.00000
    138     -11.1614      1.00000
    139     -11.1573      1.00000
    140     -10.9625      1.00000
    141     -10.9250      1.00000
    142     -10.7720      1.00000
    143     -10.5291      1.00000
    144     -10.1362      1.00000
    145     -10.0906      1.00000
    146     -10.0422      1.00000
    147     -10.0199      1.00000
    148      -9.9882      1.00000
    149      -9.9574      1.00000
    150      -9.9227      1.00000
    151      -9.8771      1.00000
    152      -9.8519      1.00000
    153      -9.8103      1.00000
    154      -9.7854      1.00000
    155      -9.7096      1.00000
    156      -9.6289      1.00000
    157      -9.5987      1.00000
    158      -9.5311      1.00000
    159      -9.5072      1.00000
    160      -9.4832      1.00000
    161      -9.4722      1.00000
    162      -9.4146      1.00000
    163      -9.3974      1.00000
    164      -9.3466      1.00000
    165      -9.3100      1.00000
    166      -9.2916      1.00000
    167      -9.2844      1.00000
    168      -9.2371      1.00000
    169      -9.2350      1.00000
    170      -9.1948      1.00000
    171      -9.1602      1.00000
    172      -9.1378      1.00000
    173      -9.1190      1.00000
    174      -9.0978      1.00000
    175      -9.0692      1.00000
    176      -9.0522      1.00000
    177      -9.0156      1.00000
    178      -8.9821      1.00000
    179      -8.9562      1.00000
    180      -8.9319      1.00000
    181      -8.9018      1.00000
    182      -8.8661      1.00000
    183      -8.8363      1.00000
    184      -8.8056      1.00000
    185      -8.4607      1.00000
    186      -8.4296      1.00000
    187      -8.4052      1.00000
    188      -8.3456      1.00000
    189      -7.6700      1.00000
    190      -7.6473      1.00000
    191      -7.6205      1.00000
    192       0.1999      1.00000
    193       0.2126      1.00000
    194       0.2289      1.00000
    195       0.2521      1.00000
    196       0.2737      1.00000
    197       0.2907      1.00000
    198       0.9572      1.00000
    199       0.9732      1.00000
    200       0.9900      1.00000
    201       1.0230      1.00000
    202       1.0397      1.00000
    203       1.0908      1.00000
    204       1.1019      1.00000
    205       1.1032      1.00000
    206       1.1230      1.00000
    207       1.1464      1.00000
    208       1.1578      1.00000
    209       1.1750      1.00000
    210       1.2139      1.00000
    211       1.2242      1.00000
    212       1.2627      1.00000
    213       1.2764      1.00000
    214       1.2973      1.00000
    215       1.3027      1.00000
    216       1.3242      1.00000
    217       1.3319      1.00000
    218       1.3504      1.00000
    219       1.3814      1.00000
    220       1.3958      1.00000
    221       1.4110      1.00000
    222       1.4162      1.00000
    223       1.4452      1.00000
    224       1.4599      1.00000
    225       1.4887      1.00000
    226       1.4999      1.00000
    227       1.5142      1.00000
    228       1.5216      1.00000
    229       1.5470      1.00000
    230       1.5660      1.00000
    231       1.5760      1.00000
    232       1.5823      1.00000
    233       1.5997      1.00000
    234       1.6165      1.00000
    235       1.6531      1.00000
    236       1.6533      1.00000
    237       1.6629      1.00000
    238       1.6856      1.00000
    239       1.7118      1.00000
    240       1.7150      1.00000
    241       1.7481      1.00000
    242       1.7534      1.00000
    243       1.7888      1.00000
    244       1.7977      1.00000
    245       1.8142      1.00000
    246       1.8260      1.00000
    247       1.8693      1.00000
    248       1.8818      1.00000
    249       1.9143      1.00000
    250       1.9414      1.00000
    251       1.9467      1.00000
    252       1.9875      1.00000
    253       2.0056      1.00000
    254       2.0363      1.00000
    255       2.0442      1.00000
    256       2.0782      1.00000
    257       2.0852      1.00000
    258       2.1229      1.00000
    259       2.1358      1.00000
    260       2.1566      1.00000
    261       2.1733      1.00000
    262       2.2203      1.00000
    263       2.2427      1.00000
    264       2.3370      1.00000
    265       2.3624      1.00000
    266       2.4022      1.00000
    267       2.4231      1.00000
    268       2.4575      1.00000
    269       2.4952      1.00000
    270       2.5111      1.00000
    271       2.5278      1.00000
    272       2.5540      1.00000
    273       2.6072      1.00000
    274       2.6392      1.00000
    275       2.6517      1.00000
    276       2.7348      1.00000
    277       2.7463      1.00000
    278       2.7608      1.00000
    279       2.8102      1.00000
    280       2.8602      1.00000
    281       2.8934      1.00000
    282       2.9361      1.00000
    283       2.9500      1.00000
    284       2.9573      1.00000
    285       2.9787      1.00000
    286       2.9939      1.00000
    287       3.0118      1.00000
    288       3.0165      1.00000
    289       3.0308      1.00000
    290       3.0455      1.00000
    291       3.0803      1.00000
    292       3.1012      1.00000
    293       3.1239      1.00000
    294       3.1454      1.00000
    295       3.1529      1.00000
    296       3.1715      1.00000
    297       3.2051      1.00000
    298       3.2071      1.00000
    299       3.2380      1.00000
    300       3.2440      1.00000
    301       3.2599      1.00000
    302       3.2834      1.00000
    303       3.2925      1.00000
    304       3.3008      1.00000
    305       3.3169      1.00000
    306       3.3358      1.00000
    307       3.3436      1.00000
    308       3.3776      1.00000
    309       3.3869      1.00000
    310       3.4026      1.00000
    311       3.4177      1.00000
    312       3.4355      1.00000
    313       3.4678      1.00000
    314       3.4775      1.00000
    315       3.4845      1.00000
    316       3.4971      1.00000
    317       3.5058      1.00000
    318       3.5244      1.00000
    319       3.5520      1.00000
    320       3.5584      1.00000
    321       3.5831      1.00000
    322       3.5907      1.00000
    323       3.6337      1.00000
    324       3.6467      1.00000
    325       3.6746      1.00000
    326       3.7036      1.00000
    327       3.7113      1.00000
    328       3.7192      1.00000
    329       3.7524      1.00000
    330       3.7637      1.00000
    331       3.7847      1.00000
    332       3.8009      1.00000
    333       3.8300      1.00000
    334       3.8367      1.00000
    335       3.8462      1.00000
    336       3.8686      1.00000
    337       3.8799      1.00000
    338       3.9045      1.00000
    339       3.9193      1.00000
    340       3.9375      1.00000
    341       3.9392      1.00000
    342       3.9736      1.00000
    343       3.9995      1.00000
    344       4.0117      1.00000
    345       4.0392      1.00000
    346       4.0478      1.00000
    347       4.0739      1.00000
    348       4.0853      1.00000
    349       4.0977      1.00000
    350       4.1176      1.00000
    351       4.1259      1.00000
    352       4.1617      1.00000
    353       4.1736      1.00000
    354       4.1830      1.00000
    355       4.1866      1.00000
    356       4.2447      1.00000
    357       4.3247      1.00000
    358       4.3705      1.00000
    359       4.3901      1.00000
    360       4.4061      1.00000
    361       4.4350      1.00000
    362       4.4600      1.00000
    363       4.4847      1.00000
    364       4.4970      1.00000
    365       4.5173      1.00000
    366       4.5204      1.00000
    367       4.5736      1.00000
    368       4.5893      1.00000
    369       4.6631      1.00000
    370       4.6923      1.00000
    371       4.7228      1.00000
    372       4.7474      1.00000
    373       4.7791      1.00000
    374       4.7971      1.00000
    375       4.8074      1.00000
    376       4.8388      1.00000
    377       4.8525      1.00000
    378       4.8670      1.00000
    379       4.8967      1.00000
    380       4.9087      1.00000
    381       7.2361      1.00000
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    384       8.4123      0.00000
    385       8.4245      0.00000
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    388       8.4873      0.00000
    389       8.5112      0.00000
    390       8.5258      0.00000
    391       8.5347      0.00000
    392       8.5450      0.00000
    393       8.5539      0.00000
    394       8.5577      0.00000
    395       8.5730      0.00000
    396       8.5849      0.00000
    397       8.6005      0.00000
    398       8.6132      0.00000
    399       8.6144      0.00000
    400       8.6280      0.00000
    401       8.6441      0.00000
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    403       8.6545      0.00000
    404       8.6712      0.00000
    405       8.6783      0.00000
    406       8.6906      0.00000
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    408       8.7046      0.00000
    409       8.7159      0.00000
    410       8.7207      0.00000
    411       8.7254      0.00000
    412       8.7266      0.00000
    413       8.7379      0.00000
    414       8.7491      0.00000
    415       8.7535      0.00000
    416       8.7588      0.00000
    417       8.7676      0.00000
    418       8.7746      0.00000
    419       8.7813      0.00000
    420       8.7949      0.00000
    421       8.7966      0.00000
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    423       8.8137      0.00000
    424       8.8185      0.00000
    425       8.8232      0.00000
    426       8.8334      0.00000
    427       8.8422      0.00000
    428       8.8447      0.00000
    429       8.8556      0.00000
    430       8.8627      0.00000
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    432       8.8752      0.00000
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    434       8.8873      0.00000
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    437       8.9034      0.00000
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    452       8.9855      0.00000
    453       8.9878      0.00000
    454       8.9915      0.00000
    455       8.9966      0.00000
    456       9.0005      0.00000
    457       9.0105      0.00000
    458       9.0132      0.00000
    459       9.0185      0.00000
    460       9.0241      0.00000
    461       9.0288      0.00000
    462       9.0314      0.00000
    463       9.0336      0.00000
    464       9.0412      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 -16.318  -0.003  -0.000   0.010   0.006   0.002  -0.007
-16.318   8.066   0.000  -0.000  -0.005  -0.001   0.000   0.004
 -0.003   0.000  10.578  -0.003   0.000  -5.311   0.002  -0.001
 -0.000  -0.000  -0.003  10.576   0.013   0.002  -5.308  -0.011
  0.010  -0.005   0.000   0.013  10.577  -0.001  -0.011  -5.310
  0.006  -0.001  -5.311   0.002  -0.001  14.045  -0.001   0.001
  0.002   0.000   0.002  -5.308  -0.011  -0.001  14.042   0.009
 -0.007   0.004  -0.001  -0.011  -5.310   0.001   0.009  14.044
  0.000  -0.000   0.003  -0.000  -0.000  -0.002  -0.000   0.001
 -0.001   0.001   0.000  -0.000  -0.000   0.000   0.001  -0.000
 -0.000   0.000   0.001  -0.000  -0.002  -0.001   0.001   0.001
  0.007  -0.003  -0.000   0.003   0.000  -0.000  -0.002   0.000
 -0.000   0.000   0.001  -0.000   0.003  -0.002  -0.000  -0.002
 -0.001   0.000  -0.006   0.001   0.001   0.003   0.000  -0.003
  0.003  -0.001  -0.000   0.001   0.001  -0.001  -0.003   0.000
  0.001  -0.000  -0.001   0.000   0.004   0.002  -0.002  -0.002
 -0.016   0.006   0.001  -0.006  -0.000   0.000   0.003  -0.001
  0.001  -0.000  -0.002   0.000  -0.006   0.004   0.000   0.003
 -0.002   0.001   0.012  -0.000  -0.002  -0.003   0.000   0.000
 -0.007   0.004   0.000   0.001   0.000   0.003  -0.001  -0.001
 -0.002   0.001   0.008   0.002   0.001  -0.002  -0.002  -0.000
  0.001  -0.000   0.000  -0.015   0.001   0.001   0.004  -0.003
  0.001  -0.000   0.001  -0.004   0.008  -0.000   0.006  -0.002
  0.000  -0.000  -0.001   0.000  -0.004   0.001  -0.000   0.005
 -0.001   0.000  -0.002  -0.002  -0.012   0.001   0.001   0.003
 -0.002   0.001   0.011  -0.000  -0.001  -0.003   0.000   0.000
 -0.007   0.004   0.000   0.001   0.000   0.003  -0.001  -0.001
 -0.002   0.001   0.008   0.002   0.001  -0.002  -0.002  -0.000
  0.001  -0.000   0.000  -0.015   0.001   0.001   0.004  -0.003
  0.001  -0.000   0.001  -0.004   0.008  -0.000   0.005  -0.002
  0.000  -0.000  -0.001   0.000  -0.004   0.001  -0.000   0.005
 -0.001   0.000  -0.002  -0.002  -0.011   0.001   0.001   0.003
 pseudopotential strength for first ion, spin component:           2
 21.741 -16.317  -0.003  -0.000   0.010   0.006   0.002  -0.007
-16.317   8.065   0.000  -0.000  -0.005  -0.001  -0.000   0.004
 -0.003   0.000  10.578  -0.003   0.001  -5.311   0.002  -0.001
 -0.000  -0.000  -0.003  10.576   0.013   0.002  -5.308  -0.011
  0.010  -0.005   0.001   0.013  10.576  -0.001  -0.011  -5.309
  0.006  -0.001  -5.311   0.002  -0.001  14.045  -0.001   0.001
  0.002  -0.000   0.002  -5.308  -0.011  -0.001  14.042   0.009
 -0.007   0.004  -0.001  -0.011  -5.309   0.001   0.009  14.043
  0.000  -0.000   0.003  -0.000  -0.000  -0.002  -0.000   0.001
 -0.001   0.001   0.000  -0.000  -0.000   0.000   0.002  -0.000
 -0.000   0.000   0.001  -0.000  -0.002  -0.001   0.001   0.001
  0.007  -0.003  -0.000   0.003   0.000  -0.000  -0.002   0.000
 -0.001   0.000   0.001  -0.000   0.003  -0.002  -0.000  -0.002
 -0.001   0.000  -0.006   0.001   0.001   0.003   0.000  -0.003
  0.003  -0.002  -0.000   0.001   0.001  -0.001  -0.003   0.000
  0.001  -0.000  -0.001   0.000   0.004   0.002  -0.002  -0.002
 -0.015   0.006   0.001  -0.006  -0.000   0.000   0.003  -0.001
  0.001  -0.001  -0.002   0.000  -0.006   0.004   0.000   0.003
 -0.002   0.001   0.012  -0.000  -0.001  -0.003   0.000   0.000
 -0.007   0.004   0.000   0.001   0.000   0.003  -0.000  -0.001
 -0.002   0.001   0.008   0.002   0.001  -0.002  -0.002  -0.000
  0.001  -0.000   0.000  -0.016   0.001   0.001   0.004  -0.003
  0.001  -0.000   0.001  -0.004   0.008  -0.000   0.006  -0.002
  0.000  -0.000  -0.001   0.000  -0.004   0.001  -0.000   0.005
 -0.001   0.000  -0.002  -0.002  -0.011   0.001   0.001   0.003
 -0.002   0.001   0.011  -0.000  -0.001  -0.003   0.000   0.000
 -0.007   0.004   0.000   0.001   0.000   0.003  -0.000  -0.001
 -0.002   0.001   0.008   0.002   0.001  -0.002  -0.002  -0.000
  0.001  -0.000   0.000  -0.015   0.001   0.001   0.004  -0.003
  0.001  -0.000   0.001  -0.004   0.008  -0.000   0.005  -0.002
  0.000  -0.000  -0.001   0.000  -0.004   0.001  -0.000   0.005
 -0.001   0.000  -0.002  -0.002  -0.011   0.001   0.001   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.306   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
 -0.306   0.957   0.001   0.002   0.011   0.003   0.001  -0.004   0.002  -0.030  -0.009   0.101  -0.008  -0.001  -0.007  -0.002
  0.000   0.001   2.060  -0.001   0.000  -0.083   0.001  -0.000   0.007  -0.003  -0.008  -0.025  -0.009  -0.000  -0.000  -0.000
  0.000   0.002  -0.001   2.059   0.002   0.001  -0.081  -0.003  -0.024  -0.006   0.008   0.004  -0.001  -0.001  -0.001   0.001
  0.001   0.011   0.000   0.002   2.060  -0.000  -0.003  -0.082  -0.005  -0.024  -0.004  -0.002   0.003  -0.000  -0.001  -0.000
  0.000   0.003  -0.083   0.001  -0.000   0.019  -0.001  -0.000  -0.004   0.003   0.002   0.015   0.002  -0.001   0.001   0.000
  0.000   0.001   0.001  -0.081  -0.003  -0.001   0.018   0.002   0.014   0.007  -0.002  -0.002   0.000   0.003   0.001  -0.000
  0.000  -0.004  -0.000  -0.003  -0.082  -0.000   0.002   0.019   0.006   0.014   0.001   0.002  -0.001   0.001   0.003   0.000
  0.000   0.002   0.007  -0.024  -0.005  -0.004   0.014   0.006   0.792   0.103   0.009  -0.037  -0.039   0.157   0.023   0.002
  0.001  -0.030  -0.003  -0.006  -0.024   0.003   0.007   0.014   0.103   0.787   0.020   0.010  -0.000   0.023   0.156   0.004
  0.001  -0.009  -0.008   0.008  -0.004   0.002  -0.002   0.001   0.009   0.020   0.280  -0.009   0.003   0.002   0.004   0.050
 -0.001   0.101  -0.025   0.004  -0.002   0.015  -0.002   0.002  -0.037   0.010  -0.009   0.780   0.002  -0.009   0.001  -0.002
  0.000  -0.008  -0.009  -0.001   0.003   0.002   0.000  -0.001  -0.039  -0.000   0.003   0.002   0.285  -0.008   0.000   0.000
  0.000  -0.001  -0.000  -0.001  -0.000  -0.001   0.003   0.001   0.157   0.023   0.002  -0.009  -0.008   0.033   0.005   0.001
 -0.000  -0.007  -0.000  -0.001  -0.001   0.001   0.001   0.003   0.023   0.156   0.004   0.001   0.000   0.005   0.033   0.001
  0.000  -0.002  -0.000   0.001  -0.000   0.000  -0.000   0.000   0.002   0.004   0.050  -0.002   0.000   0.001   0.001   0.009
  0.002   0.020  -0.001  -0.000  -0.000   0.003  -0.000   0.000  -0.009   0.001  -0.002   0.154   0.001  -0.002   0.000  -0.000
 -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.008   0.000   0.000   0.001   0.051  -0.002   0.000   0.000
  0.002  -0.110   0.246  -0.007  -0.043  -0.165   0.015   0.030   0.058  -0.024  -0.002  -0.195  -0.079   0.013  -0.005  -0.000
  0.001  -0.549   0.076   0.013  -0.026  -0.087  -0.005   0.034  -0.079   0.112  -0.033  -0.269   0.082  -0.017   0.025  -0.006
  0.001  -0.132   0.173   0.007   0.011  -0.122  -0.004  -0.006   0.000   0.012  -0.098  -0.222   0.004   0.000   0.003  -0.017
 -0.007   0.058   0.027  -0.331  -0.046  -0.026   0.213   0.052   0.311   0.046  -0.043  -0.090   0.003   0.062   0.013  -0.007
  0.004   0.009   0.010   0.014   0.173  -0.006  -0.023  -0.120  -0.096  -0.221   0.008   0.035   0.002  -0.021  -0.045   0.001
  0.002   0.003   0.011  -0.002  -0.001  -0.002   0.004  -0.004   0.075  -0.031   0.001   0.012  -0.042   0.016  -0.006   0.000
 -0.002  -0.066  -0.041  -0.033  -0.250   0.022   0.035   0.169   0.010   0.317   0.029   0.009   0.044   0.003   0.064   0.006
 -0.003   0.118  -0.311   0.012   0.053   0.187  -0.017  -0.033  -0.063   0.025   0.003   0.217   0.089  -0.014   0.006   0.000
 -0.003   0.606  -0.104  -0.018   0.033   0.098   0.007  -0.036   0.084  -0.121   0.037   0.290  -0.090   0.018  -0.027   0.007
 -0.001   0.142  -0.221  -0.010  -0.014   0.138   0.005   0.007  -0.000  -0.012   0.109   0.244  -0.003  -0.000  -0.003   0.019
  0.008  -0.062  -0.036   0.416   0.066   0.030  -0.242  -0.060  -0.345  -0.047   0.049   0.100  -0.002  -0.068  -0.014   0.008
 -0.004  -0.011  -0.013  -0.022  -0.221   0.007   0.026   0.137   0.105   0.244  -0.008  -0.039  -0.001   0.023   0.049  -0.001
 -0.002  -0.004  -0.011   0.004   0.001   0.002  -0.005   0.004  -0.082   0.035  -0.001  -0.013   0.047  -0.017   0.007  -0.000
  0.002   0.074   0.051   0.047   0.317  -0.026  -0.040  -0.192  -0.010  -0.350  -0.032  -0.009  -0.048  -0.003  -0.070  -0.006
 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  -0.001  -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  -0.001  -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   0.001   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  -0.001   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  -0.001  -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   0.000   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   0.001   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  -0.000  -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  -0.000  -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     -32.67     11.04
 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     0.983     0.987
 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   5.847   0.975   0.798   9.654
    2        2.037   5.843   1.015   0.810   9.704
    3        2.035   5.841   0.992   0.818   9.687
    4        2.037   5.847   1.007   0.809   9.700
    5        2.035   5.849   0.976   0.795   9.655
    6        2.030   5.839   0.941   0.773   9.583
    7        2.033   5.844   0.957   0.794   9.629
    8        2.037   5.850   0.998   0.807   9.691
    9        2.077   5.772   0.744   1.195   9.787
   10        2.032   5.842   0.946   0.781   9.601
   11        2.036   5.846   0.980   0.800   9.663
   12        2.036   5.841   0.989   0.819   9.686
   13        2.032   5.842   0.968   0.785   9.627
   14        2.029   5.842   0.922   0.771   9.564
   15        2.038   5.848   1.001   0.817   9.703
   16        2.033   5.839   0.966   0.798   9.635
   17        2.063   5.796   0.997   1.006   9.862
   18        2.036   5.844   0.981   0.812   9.673
   19        2.034   5.846   0.976   0.798   9.655
   20        2.043   5.819   1.024   0.825   9.710
   21        2.046   5.826   1.060   0.855   9.787
   22        2.032   5.844   0.956   0.787   9.619
   23        2.034   5.846   0.970   0.798   9.648
   24        2.032   5.845   0.953   0.783   9.613
   25        2.032   5.840   0.949   0.789   9.609
   26        2.033   5.846   0.964   0.789   9.632
   27        2.038   5.846   1.015   0.814   9.713
   28        2.038   5.848   0.998   0.813   9.697
   29        2.036   5.851   0.987   0.801   9.675
   30        2.035   5.846   0.990   0.807   9.678
   31        2.041   5.854   1.035   0.826   9.756
   32        2.035   5.844   0.978   0.817   9.674
   33        1.582   3.532   0.000   0.000   5.114
   34        1.576   3.502   0.000   0.000   5.078
   35        1.578   3.512   0.000   0.000   5.090
   36        1.582   3.531   0.000   0.000   5.113
   37        1.580   3.530   0.000   0.000   5.110
   38        1.576   3.492   0.000   0.000   5.069
   39        1.579   3.504   0.000   0.000   5.082
   40        1.576   3.505   0.000   0.000   5.081
   41        1.575   3.497   0.000   0.000   5.072
   42        1.576   3.498   0.000   0.000   5.074
   43        1.576   3.503   0.000   0.000   5.079
   44        1.578   3.516   0.000   0.000   5.095
   45        1.579   3.513   0.000   0.000   5.092
   46        1.581   3.497   0.000   0.000   5.078
   47        1.578   3.509   0.000   0.000   5.088
   48        1.582   3.520   0.000   0.000   5.102
   49        1.578   3.496   0.000   0.000   5.073
   50        1.580   3.519   0.000   0.000   5.099
   51        1.583   3.522   0.000   0.000   5.105
   52        1.583   3.512   0.000   0.000   5.095
   53        1.582   3.527   0.000   0.000   5.109
   54        1.583   3.514   0.000   0.000   5.096
   55        1.577   3.502   0.000   0.000   5.079
   56        1.581   3.513   0.000   0.000   5.094
   57        1.579   3.503   0.000   0.000   5.083
   58        1.578   3.514   0.000   0.000   5.093
   59        1.577   3.513   0.000   0.000   5.090
   60        1.579   3.518   0.000   0.000   5.097
   61        1.580   3.515   0.000   0.000   5.095
   62        1.576   3.492   0.000   0.000   5.068
   63        1.581   3.535   0.000   0.000   5.116
   64        1.577   3.513   0.000   0.000   5.090
   65        1.578   3.497   0.000   0.000   5.075
   66        1.581   3.519   0.000   0.000   5.100
   67        1.577   3.500   0.000   0.000   5.077
   68        1.576   3.509   0.000   0.000   5.085
   69        1.576   3.501   0.000   0.000   5.077
   70        1.578   3.500   0.000   0.000   5.078
   71        1.578   3.501   0.000   0.000   5.078
   72        1.584   3.511   0.000   0.000   5.095
   73        1.580   3.520   0.000   0.000   5.100
   74        1.577   3.507   0.000   0.000   5.084
   75        1.580   3.520   0.000   0.000   5.100
   76        1.576   3.492   0.000   0.000   5.068
   77        1.582   3.534   0.000   0.000   5.117
   78        1.578   3.511   0.000   0.000   5.089
   79        1.575   3.483   0.000   0.000   5.058
   80        1.582   3.512   0.000   0.000   5.094
   81        1.584   3.532   0.000   0.000   5.117
   82        1.582   3.522   0.000   0.000   5.104
   83        1.578   3.502   0.000   0.000   5.080
   84        1.580   3.512   0.000   0.000   5.092
   85        1.576   3.499   0.000   0.000   5.075
   86        1.580   3.520   0.000   0.000   5.100
   87        1.580   3.520   0.000   0.000   5.099
   88        1.577   3.507   0.000   0.000   5.084
   89        1.581   3.524   0.000   0.000   5.106
   90        1.580   3.500   0.000   0.000   5.080
   91        1.577   3.498   0.000   0.000   5.075
   92        1.578   3.511   0.000   0.000   5.089
   93        1.581   3.518   0.000   0.000   5.099
   94        1.576   3.506   0.000   0.000   5.082
   95        1.579   3.517   0.000   0.000   5.097
--------------------------------------------------
tot        164.675 408.050  31.211  26.290 630.225



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000   0.002   0.003
    2       -0.000  -0.000  -0.000  -0.000  -0.000
    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   0.001   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       -0.006  -0.011   0.008   0.928   0.919
   10        0.000  -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000   0.000   0.000
   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   0.000  -0.000  -0.002  -0.002
   15        0.000   0.000  -0.000  -0.001  -0.001
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17       -0.002   0.003  -0.045  -0.517  -0.561
   18       -0.000   0.000  -0.000  -0.001  -0.002
   19        0.000   0.000  -0.000  -0.000  -0.000
   20       -0.001  -0.002  -0.014  -0.080  -0.096
   21       -0.001  -0.002  -0.012  -0.057  -0.073
   22       -0.000   0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000  -0.000  -0.001  -0.001
   25       -0.000   0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000  -0.001  -0.001
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28       -0.000   0.000  -0.000  -0.002  -0.002
   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  -0.000  -0.000  -0.000
   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   0.001   0.000   0.000   0.001
   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   0.001   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   0.000   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   0.004   0.000   0.000   0.004
   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   0.001   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   0.000   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   0.005   0.000   0.000   0.006
   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       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   72       -0.000  -0.002   0.000   0.000  -0.002
   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   0.020   0.000   0.000   0.021
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.007   0.000   0.000   0.007
   80        0.000   0.005   0.000   0.000   0.006
   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   0.005   0.000   0.000   0.005
   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   0.000   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         -0.010   0.029  -0.064   0.267   0.222

    CHARGE:  cpu time      0.0769: real time      0.0769
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     54.6145: real time     54.6470
    FORNL :  cpu time      0.6467: real time      0.6474
    STRESS:  cpu time      1.9601: real time      1.9618
    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  -18142.99283-18294.25965-18384.92031   -34.13179   -22.45513  -105.47146
  Hartree  3752.17799  3642.39397  3601.56482   -34.89313   -25.06757   -63.72158
  E(xc)   -2772.00108 -2772.18495 -2772.38076     0.11887    -0.01574    -0.10397
  Local   -1838.85109 -1580.71264 -1450.09069    68.37508    50.03130   168.65191
  n-local   718.06003   720.48162   723.01273    -1.00011     0.09759     0.36193
  augment  -576.24909  -575.42164  -575.19100    -1.66463    -0.43788     0.24628
  Kinetic 15540.54139 15542.18682 15533.52049     1.54696    -0.67695    -0.46765
  Fock     -981.74704  -980.99616  -979.77523     3.01853     0.49242     0.47237
  -------------------------------------------------------------------------------------
  Total      59.11037    61.65947    55.91216     1.36979     1.96805    -0.03217
  in kB      76.63197    79.93668    72.48574     1.77582     2.55142    -0.04171
  external pressure =       76.35 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
 -----------------------------------------------------------------------------------------------
   -.247E+02 -.250E+02 -.297E+02   0.243E+02 0.243E+02 0.293E+02   0.295E+00 -.302E+00 -.143E+00   -.394E-03 -.395E-03 0.713E-04
   -.337E+02 0.145E+02 -.352E+02   0.339E+02 -.145E+02 0.356E+02   0.121E+01 -.938E+00 -.461E+00   0.356E-03 -.853E-04 -.404E-03
   0.376E+01 -.316E+02 0.119E+02   -.451E+01 0.335E+02 -.124E+02   0.916E+00 -.922E+00 0.534E+00   0.292E-04 -.481E-03 -.434E-04
   0.382E+02 -.246E+02 -.490E+02   -.387E+02 0.255E+02 0.486E+02   -.332E+00 -.732E+00 0.130E+01   0.191E-03 -.885E-04 -.440E-06
   -.872E+01 -.466E+02 -.391E+02   0.800E+01 0.461E+02 0.407E+02   0.234E+00 0.428E+00 -.640E+00   -.218E-03 -.140E-03 -.109E-04
   0.114E+02 -.420E+01 -.740E+02   -.114E+02 0.268E+01 0.752E+02   -.252E+00 0.196E+01 -.111E+01   -.228E-03 0.397E-03 -.260E-03
   0.395E+02 0.357E+02 -.504E+01   -.379E+02 -.347E+02 0.555E+01   -.625E+00 -.335E+00 -.860E+00   0.235E-04 0.116E-03 -.723E-05
   -.259E+02 -.710E+02 -.586E+01   0.251E+02 0.708E+02 0.646E+01   0.538E+00 0.839E+00 0.273E-01   0.147E-03 -.602E-04 -.105E-04
   -.214E+01 -.227E+03 -.191E+03   0.105E+01 0.225E+03 0.190E+03   0.228E+01 0.270E+01 0.171E+01   -.375E-02 -.375E-02 -.175E-05
   0.521E+02 0.287E+02 0.663E+02   -.522E+02 -.304E+02 -.649E+02   0.777E+00 0.103E+01 -.178E+01   0.444E-03 0.511E-03 -.942E-04
   0.413E+02 -.875E+02 0.273E+02   -.412E+02 0.881E+02 -.272E+02   -.113E+01 0.218E+00 0.147E+00   -.255E-03 -.224E-03 -.167E-03
   0.782E+02 0.233E+02 0.114E+02   -.786E+02 -.227E+02 -.121E+02   0.669E+00 -.147E+01 0.138E+01   0.560E-03 -.208E-03 0.404E-03
   -.178E+02 -.322E+02 -.261E+02   0.181E+02 0.325E+02 0.258E+02   0.843E+00 -.350E+00 0.785E+00   0.587E-04 -.145E-03 0.414E-04
   0.229E+02 0.268E+02 -.182E+02   -.228E+02 -.270E+02 0.179E+02   -.201E+00 0.860E-01 -.319E+00   0.197E-03 0.810E-04 0.518E-05
   0.843E+01 0.368E+02 -.559E+02   -.774E+01 -.361E+02 0.541E+02   -.117E+01 -.379E+00 0.128E+01   -.988E-05 0.137E-03 0.684E-04
   -.544E+02 -.169E+02 0.103E+02   0.544E+02 0.168E+02 -.997E+01   0.751E+00 0.176E+00 -.848E+00   0.439E-03 -.292E-04 0.773E-05
   -.147E+03 0.163E+03 -.226E+03   0.147E+03 -.164E+03 0.225E+03   0.192E+00 -.867E+00 0.288E+01   -.363E-03 0.660E-04 -.150E-03
   0.354E+02 0.601E+02 0.445E+02   -.358E+02 -.598E+02 -.438E+02   -.928E+00 -.113E+00 -.139E+01   -.179E-03 0.386E-03 -.102E-03
   0.102E+02 -.369E+02 -.976E+01   -.903E+01 0.366E+02 0.103E+02   -.231E+00 0.914E+00 0.418E+00   0.176E-03 -.867E-04 0.778E-05
   -.151E+03 -.145E+03 0.189E+03   0.148E+03 0.143E+03 -.187E+03   0.137E+01 0.111E+01 -.212E+01   -.995E-04 -.326E-03 -.614E-03
   0.108E+03 0.197E+03 0.156E+03   -.107E+03 -.194E+03 -.154E+03   -.657E+00 -.282E+01 -.148E+01   -.193E-04 0.867E-03 0.520E-03
   0.269E+01 0.191E+02 0.120E+02   -.150E+01 -.190E+02 -.103E+02   -.793E+00 -.350E+00 0.911E-01   0.702E-04 0.131E-03 0.456E-05
   -.379E+02 -.127E+02 0.223E+02   0.370E+02 0.111E+02 -.233E+02   0.977E+00 0.354E+00 0.102E+00   -.474E-04 -.863E-04 0.744E-04
   0.129E+02 -.233E+02 0.559E+02   -.120E+02 0.228E+02 -.565E+02   -.691E+00 0.123E+00 -.209E-01   -.135E-03 -.199E-03 0.195E-03
   0.185E+02 0.542E+02 0.319E+02   -.171E+02 -.528E+02 -.302E+02   -.728E+00 -.126E+01 -.153E+01   0.142E-03 0.149E-03 0.644E-04
   -.156E+02 0.479E+02 0.260E+02   0.158E+02 -.472E+02 -.257E+02   0.468E+00 -.862E+00 -.375E+00   0.160E-03 0.586E-04 -.339E-04
   -.107E+03 -.840E+01 0.251E+02   0.107E+03 0.749E+01 -.254E+02   0.153E+01 0.121E+01 0.816E+00   0.179E-03 0.761E-04 -.158E-04
   0.901E+01 0.329E+02 0.114E+02   -.891E+01 -.339E+02 -.113E+02   -.598E+00 0.117E+01 0.108E+01   -.514E-04 0.168E-03 -.665E-04
   0.184E+02 -.147E+02 -.151E+02   -.192E+02 0.143E+02 0.152E+02   0.145E+00 -.498E+00 0.864E+00   0.140E-03 -.705E-04 0.365E-04
   -.658E+01 0.154E+02 0.498E+02   0.626E+01 -.149E+02 -.500E+02   -.358E+00 0.512E+00 -.558E+00   -.153E-03 0.122E-03 0.133E-03
   0.953E+01 0.449E+01 -.693E+01   -.101E+02 -.421E+01 0.673E+01   -.330E+00 0.277E+00 -.638E+00   -.105E-03 0.145E-03 0.849E-04
   -.411E+01 0.184E+02 0.174E+02   0.439E+01 -.183E+02 -.177E+02   0.595E-01 0.197E+00 -.169E+00   0.892E-04 0.648E-04 0.392E-04
   -.237E+01 0.296E+02 0.488E+02   0.242E+01 -.320E+02 -.515E+02   -.451E+00 0.125E+01 0.107E+01   0.263E-03 0.506E-04 0.422E-04
   -.343E+02 0.672E+02 0.244E+02   0.343E+02 -.679E+02 -.252E+02   -.844E-01 -.220E+00 -.711E-01   0.189E-04 0.484E-04 -.308E-04
   -.489E+02 -.157E+02 0.458E+02   0.507E+02 0.172E+02 -.474E+02   -.143E+01 -.197E+01 0.154E+01   -.386E-04 -.104E-04 0.267E-05
   0.205E+02 0.526E+02 0.184E+02   -.199E+02 -.530E+02 -.169E+02   0.467E+00 0.936E+00 -.166E+01   0.276E-04 0.309E-03 -.933E-05
   0.322E+02 -.118E+02 0.125E+02   -.342E+02 0.128E+02 -.129E+02   0.699E+00 -.996E+00 0.112E+00   0.737E-04 -.363E-04 -.474E-05
   -.301E+02 -.625E+02 0.232E+02   0.318E+02 0.635E+02 -.228E+02   -.229E+01 -.273E+00 -.744E+00   0.151E-03 0.329E-04 -.504E-04
   0.510E+01 0.103E+02 0.263E+02   -.335E+01 -.112E+02 -.266E+02   -.808E+00 0.124E+01 0.116E+01   0.131E-03 0.471E-04 0.290E-03
   0.117E+01 0.429E+01 -.530E+01   -.709E+00 -.321E+01 0.621E+01   -.796E+00 -.111E+01 -.848E+00   0.717E-04 0.624E-04 0.223E-04
   -.885E+00 0.527E+01 0.105E+02   0.105E+01 -.633E+01 -.107E+02   -.173E+00 0.935E+00 0.438E-01   0.270E-04 0.174E-05 0.339E-05
   -.542E+01 0.693E-01 -.194E+02   0.724E+01 -.399E+00 0.193E+02   -.171E+01 0.834E+00 0.264E+00   0.116E-03 0.228E-04 -.305E-04
   0.906E+01 0.120E+02 -.708E+01   -.933E+01 -.112E+02 0.737E+01   -.235E-01 -.117E+01 -.375E+00   0.134E-04 0.511E-04 0.276E-04
   -.146E+02 0.141E+02 -.389E+02   0.134E+02 -.160E+02 0.389E+02   0.423E+00 0.176E+01 -.434E+00   0.423E-04 -.181E-04 0.536E-04
   0.126E+01 -.493E+01 0.123E+02   -.212E+01 0.641E+01 -.121E+02   0.106E+01 -.153E+01 -.263E+00   -.216E-06 0.123E-03 -.104E-03
   0.550E+02 -.863E+02 0.383E+01   -.554E+02 0.876E+02 -.761E+00   -.943E+00 0.361E+00 -.283E+01   -.570E-04 -.659E-03 0.552E-04
   0.116E+02 0.353E+02 0.330E+02   -.129E+02 -.333E+02 -.342E+02   0.147E+01 -.253E+01 0.708E+00   -.824E-04 0.141E-03 0.572E-04
   -.112E+02 0.136E+01 0.132E+01   0.123E+02 -.414E+01 0.132E+00   -.692E+00 0.321E+01 -.208E+01   -.283E-04 -.289E-06 0.147E-04
   0.211E+02 -.123E+02 0.174E+01   -.211E+02 0.121E+02 -.268E+00   -.606E+00 0.354E+00 -.160E+01   0.103E-03 -.668E-04 0.439E-04
   -.234E+02 0.106E+02 -.136E+02   0.250E+02 -.120E+02 0.152E+02   -.653E+00 0.751E+00 -.746E+00   -.113E-03 -.350E-05 0.285E-04
   0.137E+01 0.236E+02 -.568E+02   -.197E+01 -.244E+02 0.600E+02   0.923E+00 0.566E+00 -.119E+01   -.953E-05 0.103E-03 0.142E-04
   0.400E+02 -.262E+02 0.309E+01   -.431E+02 0.283E+02 -.278E+01   0.202E+01 -.120E+01 -.613E+00   0.492E-04 -.870E-05 0.914E-05
   0.258E+01 -.332E+02 -.221E+00   -.440E+01 0.352E+02 -.114E+01   0.229E+01 -.161E+01 0.156E+01   0.346E-04 -.473E-04 0.318E-04
   0.464E+02 0.989E+01 -.101E+03   -.481E+02 -.115E+02 0.107E+03   0.937E+00 0.219E+01 -.420E+01   0.349E-03 0.345E-03 -.434E-03
   0.160E+02 0.349E+02 -.125E+02   -.165E+02 -.359E+02 0.126E+02   0.233E+00 0.231E+00 0.153E+00   0.938E-04 0.877E-04 -.246E-04
   0.237E+02 0.203E+01 0.128E+02   -.267E+02 -.111E+01 -.168E+02   0.254E+01 -.111E+01 0.373E+01   0.687E-04 0.134E-04 0.273E-05
   -.335E+02 -.223E+02 0.473E+02   0.359E+02 0.198E+02 -.500E+02   -.210E+01 0.267E+01 0.259E+01   -.106E-03 -.143E-03 0.243E-04
   0.126E+01 -.223E+02 0.135E+01   -.216E+01 0.240E+02 -.164E+01   0.611E+00 -.984E+00 0.280E+00   -.490E-04 0.127E-04 0.545E-04
   -.139E+02 0.357E+01 -.730E+01   0.148E+02 -.509E+01 0.776E+01   -.947E+00 0.109E+01 -.378E+00   -.257E-04 -.127E-03 -.824E-04
   -.358E+02 0.410E+02 -.326E+02   0.380E+02 -.395E+02 0.309E+02   -.914E+00 -.834E+00 0.892E+00   -.113E-03 0.149E-03 -.218E-04
   0.273E+02 0.108E+02 -.187E+02   -.303E+02 -.121E+02 0.186E+02   0.228E+01 0.963E+00 0.799E+00   -.121E-03 -.194E-04 0.387E-04
   -.631E+01 -.102E+02 -.110E+01   0.874E+01 0.966E+01 0.363E+00   -.225E+01 0.127E+00 0.968E+00   0.230E-03 -.118E-03 -.638E-04
   -.213E+00 -.360E+02 -.271E+02   -.243E+01 0.354E+02 0.238E+02   0.267E+01 0.129E-01 0.268E+01   -.359E-03 -.584E-03 0.157E-03
   -.394E+00 -.549E+02 -.483E+02   0.253E+01 0.574E+02 0.493E+02   -.202E+01 -.245E+01 -.756E+00   -.475E-04 -.785E-03 -.307E-03
   0.267E+02 0.150E+01 -.457E+01   -.283E+02 -.279E+01 0.411E+01   0.720E+00 0.180E+01 0.251E+00   0.247E-03 0.599E-04 -.433E-04
   0.165E+02 -.688E+01 0.930E+00   -.190E+02 0.417E+01 0.136E+01   0.254E+01 0.244E+01 -.191E+01   0.210E-03 -.109E-03 0.408E-04
   -.289E+00 -.271E+02 -.578E+02   0.113E+01 0.272E+02 0.609E+02   -.796E+00 0.175E+00 -.206E+01   0.742E-04 -.428E-04 -.101E-05
   -.263E+02 -.142E+02 -.116E+03   0.256E+02 0.134E+02 0.118E+03   0.996E+00 0.142E+01 -.964E+00   -.497E-03 0.306E-03 -.135E-03
   0.992E+01 0.401E+02 -.494E+01   -.101E+02 -.408E+02 0.401E+01   0.332E+00 0.320E-01 0.104E+01   -.294E-04 0.210E-03 -.522E-04
   -.620E+01 -.578E+01 -.890E+01   0.800E+01 0.566E+01 0.711E+01   -.196E+01 -.231E+00 0.258E+01   0.639E-04 -.422E-04 -.227E-04
   -.142E+02 -.967E+02 0.235E+00   0.108E+02 0.945E+02 0.184E+01   0.374E+01 0.343E+01 -.231E+01   -.184E-03 0.446E-03 -.124E-03
   0.163E+03 0.296E+02 0.563E+02   -.170E+03 -.284E+02 -.581E+02   0.346E+01 -.123E+01 0.725E+00   0.894E-03 0.298E-03 0.103E-03
   -.320E+01 0.158E+02 0.267E+02   0.520E+01 -.163E+02 -.277E+02   -.249E+01 0.518E+00 0.551E+00   0.109E-03 0.932E-04 -.243E-05
   0.200E+02 -.565E+02 0.271E+02   -.207E+02 0.592E+02 -.290E+02   0.737E+00 -.215E+01 0.232E+01   -.259E-06 -.178E-03 0.107E-03
   0.381E+02 0.515E+01 0.464E+01   -.400E+02 -.509E+01 -.592E+01   0.114E+01 0.909E-02 0.113E+01   0.118E-03 0.167E-04 0.480E-04
   0.346E+02 -.253E+02 -.196E+02   -.357E+02 0.273E+02 0.200E+02   0.359E+00 -.164E+01 0.617E-02   0.946E-04 -.699E-04 -.187E-04
   0.131E+02 -.123E+02 -.105E+02   -.157E+02 0.178E+02 0.741E+01   0.131E+01 -.410E+01 0.232E+01   0.338E-04 0.303E-04 0.561E-05
   -.309E+02 0.715E+01 -.288E+02   0.329E+02 -.708E+01 0.297E+02   -.161E+01 -.288E+00 -.270E+00   -.119E-05 0.893E-04 0.739E-04
   -.104E+03 -.350E+02 0.189E+02   0.105E+03 0.363E+02 -.181E+02   0.373E+00 -.481E+00 -.103E+01   0.120E-03 -.105E-03 -.117E-03
   0.220E+02 0.118E+03 0.730E+02   -.232E+02 -.118E+03 -.773E+02   0.143E+01 -.584E+00 0.244E+01   -.145E-03 0.281E-03 -.385E-04
   -.157E+02 -.209E+02 0.295E+02   0.180E+02 0.251E+02 -.309E+02   -.152E+01 -.427E+01 0.119E+01   -.127E-03 0.304E-04 -.787E-04
   0.352E+01 0.119E+02 0.131E+02   -.697E+01 -.169E+02 -.110E+02   0.335E+01 0.453E+01 -.199E+01   0.364E-04 -.419E-04 -.842E-05
   -.471E+01 -.693E+01 0.903E+02   0.466E+01 0.856E+01 -.885E+02   0.790E-01 -.147E+01 -.181E+01   -.249E-03 0.117E-04 0.298E-03
   -.170E+02 0.236E+02 0.950E+01   0.190E+02 -.200E+02 -.745E+01   -.116E+01 -.415E+01 -.213E+01   0.266E-04 0.144E-03 0.662E-04
   -.111E+02 0.429E+01 0.364E+00   0.130E+02 -.538E+01 0.105E+01   -.170E+01 0.891E+00 -.210E+01   0.515E-04 -.126E-04 0.198E-04
   -.761E+01 -.184E+02 0.132E+02   0.762E+01 0.183E+02 -.149E+02   -.330E+00 0.348E+00 0.871E+00   -.118E-03 -.121E-03 0.368E-04
   0.663E+01 -.119E+02 0.147E+02   -.628E+01 0.124E+02 -.165E+02   -.724E+00 0.995E-01 0.150E+01   -.779E-05 0.444E-04 -.805E-04
   -.511E+01 0.313E+02 -.107E+02   0.643E+01 -.313E+02 0.111E+02   -.114E+01 -.747E+00 -.464E+00   0.617E-04 0.657E-04 0.499E-05
   -.158E+02 0.147E+02 -.716E+01   0.165E+02 -.154E+02 0.872E+01   -.591E+00 -.786E-01 -.165E+01   0.610E-04 0.679E-05 -.319E-04
   -.112E+02 0.408E+02 0.282E+02   0.119E+02 -.429E+02 -.297E+02   -.590E+00 0.121E+01 0.119E+01   -.528E-05 0.599E-04 0.863E-05
   0.345E+01 -.141E+02 0.422E+01   -.377E+01 0.138E+02 -.271E+01   0.636E+00 0.655E+00 -.159E+01   -.456E-04 0.105E-04 -.660E-05
   0.582E+01 0.294E+01 -.187E+02   -.677E+01 -.371E+01 0.188E+02   0.106E+01 0.647E+00 0.484E+00   0.166E-04 -.831E-05 0.374E-04
   -.219E+02 0.440E+02 -.102E+02   0.234E+02 -.458E+02 0.802E+01   -.841E+00 0.756E+00 0.201E+01   -.658E-04 0.966E-04 0.293E-04
   -.150E+02 -.879E+01 -.211E+02   0.151E+02 0.939E+01 0.221E+02   0.668E-01 -.795E+00 -.464E+00   -.312E-04 -.292E-04 0.217E-04
   -.445E+01 0.260E+02 -.363E+01   0.493E+01 -.292E+02 0.430E+01   -.569E+00 0.293E+01 -.973E+00   0.338E-04 0.591E-05 0.313E-04
 -----------------------------------------------------------------------------------------------
   -.124E+02 -.223E+01 0.501E+01   0.618E-12 -.102E-11 -.197E-12   0.103E+02 0.230E+01 -.237E+01   -.115E-02 -.238E-02 -.243E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.39125      0.12494      0.01756         0.023608     -1.123337     -0.574941
      7.98045      2.80518     -0.04120         1.840936     -1.241275     -0.260440
      8.09176      0.03499      2.50911         0.536330      0.685117      0.066453
      0.05563      0.09678     10.50352        -0.955783     -0.073455      1.222577
      2.63355      2.69025     -0.09841        -0.437337      0.005855      0.825255
      5.38369      5.27907      0.03894        -0.371797      1.042870     -0.346474
      8.05508      8.10482     10.70413         0.821938      0.626977     -0.605469
      2.65407     -0.11977      2.62999        -0.072858      0.950048      0.659639
      5.10743      2.47239      2.75242         2.191412      0.668899     -0.428112
      8.04446      5.42472      2.73385         0.942669     -0.353555     -0.922025
      5.44790     10.55948      5.36851        -1.347231      0.974703      0.322493
      8.04895      2.76163      5.23844         0.511171     -1.494253      1.301487
      7.98312      0.08908      7.91903         1.370759     -0.086228      0.716884
      0.01422      5.40805      0.06590        -0.114824     -0.094578     -0.693338
      2.81850      8.08934      0.04337        -0.894705      0.266281     -0.090667
      0.00323      2.65726      2.70246         1.090507      0.134875     -0.819266
      2.60306      5.41420      2.57614         0.107470     -0.808668      2.096730
      5.44949      8.02533      2.74733        -1.679107      0.177476     -1.150609
     -0.02699      0.01000      5.29968         0.895718      0.868228      1.076401
      2.66455      2.64172      5.50165        -1.351335     -0.759153     -0.827368
      5.37489      5.52349      5.50215        -0.072173     -0.075955      0.669138
      8.09761      8.11031      5.28495         0.170060     -0.292876      1.832668
      2.67514      0.06369      8.08132         0.417300     -1.142151     -0.867018
      5.36274      2.71256      8.00995         0.012696     -0.368131     -0.611688
      8.04654      5.45151      8.04495         0.494909     -0.229929     -0.320550
     -0.00233      8.16992      2.65800         0.749768     -0.408716     -0.222023
     -0.05675      5.44687      5.34855         1.643854      0.725223      0.848614
      2.67860      8.09403      5.38099        -0.696888      0.520157      1.494896
     -0.01069      2.84972      7.89625        -0.622799     -1.072153      1.159975
      2.67627      5.44068      8.13821        -0.861042      1.238716     -1.020587
      5.38919      8.09554      8.16561        -1.027430      0.670826     -1.075889
      0.01901      8.08898      8.10457         0.382274      0.345044     -0.532630
      9.42822      4.23475      4.17674        -0.462375     -0.992312     -1.522361
      1.29727      6.87691      4.13942        -0.126323     -0.936626     -0.929953
      1.32219      4.25322      6.70732         0.182456     -0.718541      0.173380
      6.60558      6.59496      4.00488         1.116004      0.698126     -0.476499
      9.48317      9.45407      3.98312        -1.159596     -0.137875     -0.279384
      1.44228      1.23605      4.01235        -0.884005      0.741870     -0.489531
      6.55912      3.97210      6.56887         0.840496      0.579597      1.060835
      9.38787      6.79620      6.69076        -0.465264     -0.201889     -0.072151
      1.28857      9.55917      6.75090        -0.036934      0.010993     -0.132445
      9.34886      4.03586      9.38355        -0.145671      0.650478      0.215450
      1.36634      6.81282      9.52099        -0.303557     -0.485279     -0.139672
      1.45012      3.96199      1.37464        -0.700035      0.051459     -0.552175
      4.02659      9.29547      3.96587         0.374629     -0.287263     -0.123454
      6.97147      0.94829      4.06664        -1.484784      1.821119     -0.182634
      3.98998      6.80529      6.95728         0.413505     -0.950111     -0.408665
      6.67535      9.31364      6.75126         0.403823      0.934682     -0.970943
      9.45159      1.42632      6.54586        -0.767303      0.235784     -0.363466
      3.94850      4.10296      9.22004         0.790044     -0.580169      0.677698
      6.67750      6.70259      9.17178         0.466935     -0.249135      1.879726
      9.53328      9.29599      9.41046        -0.767233      0.670430     -0.408445
      1.32366      1.45041      9.20021         0.823877      0.139705      0.438830
      6.85989      4.11880      1.21140        -0.699159      0.862667      0.880723
      9.43641      6.89085      1.31791        -0.273818     -0.713823      0.294874
      1.41046      9.35542      1.32162        -0.129434     -0.358863      0.358117
      4.01908      1.31735      6.80329         0.088227      0.631935      0.275730
      4.11513      9.41504      9.42386        -0.204128      0.589307      0.036761
      6.74418      1.47911      9.31081        -0.253767     -0.276228      0.025113
      4.02470      6.64930      1.56625         1.149690      0.483847     -0.699136
      6.81367      9.49080      1.21172        -0.307929     -0.207949      0.849288
      9.33852      1.50264      1.15019        -0.153714     -0.442677      0.378120
      3.85056      1.34316      1.40069         0.423991     -0.588478     -0.232930
      6.61890      1.45668      1.32637        -0.180304     -0.339733      0.163117
      9.55991      4.10316      1.46391        -0.861980      0.789866     -0.171793
      9.41017      1.43684      3.86154         0.457570      0.095741      0.098736
      1.30102      1.29008      1.12776        -0.073883      0.349421      0.717519
      4.04475      3.91066      1.15389         0.536129      0.857021      0.863924
      6.68152      6.83201      1.25576         0.230580     -0.693947      0.281908
      9.48799      9.54829      1.18346        -0.473308     -0.400543      1.202786
      3.96718      1.06805      4.20224         0.897817      1.770840     -0.592593
      6.95519      4.04414      4.03281        -2.297926     -0.233069     -1.018903
      9.40307      6.81627      4.00758        -0.886416      0.124765     -0.378797
      6.67162      1.31081      6.57244         0.123810      0.249073      0.762702
      9.36722      4.12778      6.71480        -0.661041      0.064657      0.014536
      9.48523      1.31211      9.13076        -0.704734      0.104089      0.380831
      1.42382      6.63171      1.40539        -1.157432      0.794596     -0.424736
      4.13197      9.42297      1.28793         0.129039     -0.266018      0.585290
      1.26405      3.85821      4.12060         1.056376      0.791432     -0.350432
      4.01495      6.74651      4.36708         0.386334     -1.251969     -1.565423
      6.71151      9.26815      3.97625         0.576505     -0.638304     -0.005643
      1.32906      1.48776      6.66458         0.416759      0.133700     -0.241150
      3.97602      4.05987      6.54936         0.038294     -0.061938     -0.293561
      6.65299      6.84828      6.64454         0.647516     -1.192119     -0.418547
      9.32687      9.45645      6.75185        -0.095660     -0.070226     -1.021696
      4.08649      1.38825      9.51364        -0.377225      0.352173     -0.746730
      6.67845      4.04531      9.33427        -0.488255      0.604226     -0.134495
      9.34686      6.75044      9.40550         0.009178     -0.915599     -0.096552
      1.32576      9.47550      4.03393         0.041853     -0.831110     -0.341338
      1.34491      6.91613      6.82120        -0.061616     -0.707771     -0.122949
      3.97615      9.37996      6.74246         0.412566      0.487562     -0.324418
      1.25836      4.12655      9.35230         0.283080     -0.038149      0.589710
      4.03414      6.79420      9.58096         0.584259     -0.998585      0.107424
      6.75732      9.53735      9.33094         0.215164     -0.324935      0.453319
      1.48984      9.46940      9.44187        -0.169765      0.143190     -0.456964
 -----------------------------------------------------------------------------------
    total drift:                                0.059925      0.111510      0.028611


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1013.99935796 eV

  energy  without entropy=    -1013.99935796  energy(sigma->0) =    -1013.99935796

 d Force = 0.7320605E-02[-0.725E-04, 0.147E-01]  d Energy = 0.9984807E-02-0.266E-02
 d Force = 0.1468721E+01[ 0.131E+01, 0.163E+01]  d Ewald  = 0.1468663E+01 0.582E-04


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


    POTLOK:  cpu time      3.9720: real time      3.9740


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




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


    WAVPRE:  cpu time      0.0275: real time      0.0804
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64579.06 KBytes
  max/ min on nodes  :       4799.44       3686.94

    ORTHCH:  cpu time      0.2133: real time      0.2133
     LOOP+:  cpu time   1280.2538: real time   1281.6038


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      0.2671: real time      0.2671
    SETDIJ:  cpu time      3.7360: real time      3.7378
     EDDAV:  cpu time     26.1449: real time     26.1626
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0856: real time      0.0856
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.2355: real time     30.2551

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.1734502E+02  (-0.1111885E+03)
 number of electron     761.9999985 magnetization      -0.0000001
 augmentation part      -16.5549886 magnetization       0.2632081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10899.16191384
  -exchange      EXHF   =      2068.07187732
  -V(xc)+E(xc)   XCENC  =      1529.29097890
  PAW double counting   =     61718.27081542   -61109.45182812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4670.12224796
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -996.65430392 eV

  energy without entropy =     -996.65430392  energy(sigma->0) =     -996.65430392
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2787: real time      0.2970
    SETDIJ:  cpu time      3.7179: real time      3.7197
     EDDAV:  cpu time     27.4257: real time     27.4436
       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     31.5031: real time     31.5410

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.1949364E+02  (-0.9774684E+01)
 number of electron     762.0000002 magnetization      -0.0000000
 augmentation part      -16.5702526 magnetization       0.2346054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10872.19583387
  -exchange      EXHF   =      2065.62213018
  -V(xc)+E(xc)   XCENC  =      1527.92261876
  PAW double counting   =     61798.47299118   -61189.43795043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4712.97991826
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.14794808 eV

  energy without entropy =    -1016.14794808  energy(sigma->0) =    -1016.14794808
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2778: real time      0.2931
    SETDIJ:  cpu time      3.7291: real time      3.7309
     EDDAV:  cpu time     27.7600: real time     27.7792
       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     31.8473: real time     31.8836

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.1400888E+01  (-0.9024585E+00)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -16.3044658 magnetization       0.1730682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10886.90229668
  -exchange      EXHF   =      2072.96010621
  -V(xc)+E(xc)   XCENC  =      1529.06102053
  PAW double counting   =     61698.29420181   -61088.74433647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4708.66554535
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.54883558 eV

  energy without entropy =    -1017.54883558  energy(sigma->0) =    -1017.54883558
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2946
    SETDIJ:  cpu time      3.7212: real time      3.7231
     EDDAV:  cpu time     27.7906: real time     27.8096
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8712: real time     31.9070

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.1133687E+00  (-0.2434999E+00)
 number of electron     762.0000019 magnetization      -0.0000000
 augmentation part      -16.2667715 magnetization       0.1559673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.44678299
  -exchange      EXHF   =      2071.02180998
  -V(xc)+E(xc)   XCENC  =      1529.32819416
  PAW double counting   =     61594.22790111   -60985.05145285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.96315063
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.43546686 eV

  energy without entropy =    -1017.43546686  energy(sigma->0) =    -1017.43546686
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2819: real time      0.2949
    SETDIJ:  cpu time      3.7228: real time      3.7246
     EDDAV:  cpu time     27.6406: real time     27.6599
       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     31.7255: real time     31.7596

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.3102128E-01  (-0.1027891E+00)
 number of electron     762.0000022 magnetization      -0.0000000
 augmentation part      -16.3650574 magnetization       0.1581618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10891.57366068
  -exchange      EXHF   =      2069.83504482
  -V(xc)+E(xc)   XCENC  =      1529.19519438
  PAW double counting   =     61531.56216322   -60922.83614500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.09709924
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.46648814 eV

  energy without entropy =    -1017.46648814  energy(sigma->0) =    -1017.46648814
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2962
    SETDIJ:  cpu time      3.7190: real time      3.7204
     EDDAV:  cpu time     28.1721: real time     28.1918
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0832: real time      0.0836
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2718: real time     32.2942

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.1044021E-01  (-0.3459308E-01)
 number of electron     762.0000025 magnetization      -0.0000000
 augmentation part      -16.3785740 magnetization       0.1624603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10893.20791870
  -exchange      EXHF   =      2070.67464628
  -V(xc)+E(xc)   XCENC  =      1529.32206416
  PAW double counting   =     61486.58049293   -60877.85420433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.44002306
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.47692835 eV

  energy without entropy =    -1017.47692835  energy(sigma->0) =    -1017.47692835
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2939
    SETDIJ:  cpu time      3.7225: real time      3.7244
     EDDAV:  cpu time     28.1462: real time     28.1672
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2284: real time     32.2668

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.8022749E-02  (-0.1642736E-01)
 number of electron     762.0000026 magnetization      -0.0000000
 augmentation part      -16.3940126 magnetization       0.1643310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.85481946
  -exchange      EXHF   =      2070.34940057
  -V(xc)+E(xc)   XCENC  =      1529.32295950
  PAW double counting   =     61458.03628183   -60849.29637751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.49041038
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.48495110 eV

  energy without entropy =    -1017.48495110  energy(sigma->0) =    -1017.48495110
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2937
    SETDIJ:  cpu time      3.7287: real time      3.7306
     EDDAV:  cpu time     28.1880: real time     28.2068
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0819: real time      0.0819
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2786: real time     32.3151

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) :-0.3755114E-02  (-0.6058229E-02)
 number of electron     762.0000027 magnetization      -0.0000000
 augmentation part      -16.3929594 magnetization       0.1582554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.53114623
  -exchange      EXHF   =      2070.37006032
  -V(xc)+E(xc)   XCENC  =      1529.32907259
  PAW double counting   =     61440.41394874   -60831.65277150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.86588449
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.48870621 eV

  energy without entropy =    -1017.48870621  energy(sigma->0) =    -1017.48870621
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2833: real time      0.2962
    SETDIJ:  cpu time      3.7309: real time      3.7329
     EDDAV:  cpu time     28.2090: real time     28.2305
       DOS:  cpu time      0.0110: real time      0.0112
    CHARGE:  cpu time      0.0844: real time      0.0856
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time     32.3223: real time     32.3601

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.2492182E-02  (-0.2751474E-02)
 number of electron     762.0000027 magnetization      -0.0000000
 augmentation part      -16.3912143 magnetization       0.1512242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.41015859
  -exchange      EXHF   =      2070.36937984
  -V(xc)+E(xc)   XCENC  =      1529.32886206
  PAW double counting   =     61429.43248688   -60820.67043045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.98935250
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49119839 eV

  energy without entropy =    -1017.49119839  energy(sigma->0) =    -1017.49119839
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2960: real time      0.3104
    SETDIJ:  cpu time      3.7248: real time      3.7269
     EDDAV:  cpu time     28.0001: real time     28.0199
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0821: real time      0.0821
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1036: real time     32.1399

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.8618483E-03  (-0.1424094E-02)
 number of electron     762.0000027 magnetization      -0.0000000
 augmentation part      -16.3906807 magnetization       0.1472555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.56097195
  -exchange      EXHF   =      2070.42584674
  -V(xc)+E(xc)   XCENC  =      1529.33545770
  PAW double counting   =     61423.57177158   -60814.82083938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.89133929
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49206024 eV

  energy without entropy =    -1017.49206024  energy(sigma->0) =    -1017.49206024
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7218: real time      3.7239
     EDDAV:  cpu time     27.8994: real time     27.9176
       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     31.9963: real time     32.0167

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.7004505E-03  (-0.7926729E-03)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3937056 magnetization       0.1470015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.68861241
  -exchange      EXHF   =      2070.41194597
  -V(xc)+E(xc)   XCENC  =      1529.33437329
  PAW double counting   =     61419.88393645   -60811.13929084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.74312752
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49276069 eV

  energy without entropy =    -1017.49276069  energy(sigma->0) =    -1017.49276069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2958
    SETDIJ:  cpu time      3.7253: real time      3.7270
     EDDAV:  cpu time     28.1336: real time     28.1521
       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     32.2189: real time     32.2547

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) :-0.5695290E-03  (-0.4223435E-03)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3972508 magnetization       0.1472219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.76235531
  -exchange      EXHF   =      2070.41189129
  -V(xc)+E(xc)   XCENC  =      1529.33413905
  PAW double counting   =     61417.88387461   -60809.13498991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.67390431
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49333022 eV

  energy without entropy =    -1017.49333022  energy(sigma->0) =    -1017.49333022
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7214: real time      3.7231
     EDDAV:  cpu time     28.2223: real time     28.2404
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.3201: real time     32.3400

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) :-0.3661807E-03  (-0.3038006E-03)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3996082 magnetization       0.1465244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.77980174
  -exchange      EXHF   =      2070.40722254
  -V(xc)+E(xc)   XCENC  =      1529.33430646
  PAW double counting   =     61416.48893814   -60807.72772066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.66465549
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49369640 eV

  energy without entropy =    -1017.49369640  energy(sigma->0) =    -1017.49369640
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2953
    SETDIJ:  cpu time      3.7158: real time      3.7171
     EDDAV:  cpu time     27.8801: real time     27.8982
       DOS:  cpu time      0.0015: real time      0.0017
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9549: real time     31.9915

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.3668659E-03  (-0.2194862E-03)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3992337 magnetization       0.1446148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.76502300
  -exchange      EXHF   =      2070.40867774
  -V(xc)+E(xc)   XCENC  =      1529.33417116
  PAW double counting   =     61415.76807643   -60806.99685148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.69112847
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49406327 eV

  energy without entropy =    -1017.49406327  energy(sigma->0) =    -1017.49406327
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2775: real time      0.2952
    SETDIJ:  cpu time      3.7232: real time      3.7247
     EDDAV:  cpu time     27.6915: real time     27.7101
       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     31.7729: real time     31.8107

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.3164527E-03  (-0.1865314E-03)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3985622 magnetization       0.1429798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.77260244
  -exchange      EXHF   =      2070.41207196
  -V(xc)+E(xc)   XCENC  =      1529.33404004
  PAW double counting   =     61415.34591565   -60806.57070150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.69111779
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49437972 eV

  energy without entropy =    -1017.49437972  energy(sigma->0) =    -1017.49437972
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2960
    SETDIJ:  cpu time      3.7197: real time      3.7217
     EDDAV:  cpu time     27.8219: real time     27.8413
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0833: real time      0.0833
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9060: real time     31.9442

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.2789105E-03  (-0.1740481E-03)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3983001 magnetization       0.1422027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.79431150
  -exchange      EXHF   =      2070.41368458
  -V(xc)+E(xc)   XCENC  =      1529.33361344
  PAW double counting   =     61415.19828549   -60806.42297323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.67097178
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49465863 eV

  energy without entropy =    -1017.49465863  energy(sigma->0) =    -1017.49465863
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2943
    SETDIJ:  cpu time      3.7230: real time      3.7248
     EDDAV:  cpu time     27.6651: real time     27.6851
       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     31.7469: real time     31.7854

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.2721933E-03  (-0.1463926E-03)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3987304 magnetization       0.1418114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.82190908
  -exchange      EXHF   =      2070.41264651
  -V(xc)+E(xc)   XCENC  =      1529.33325273
  PAW double counting   =     61415.08960911   -60806.31397244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.64257201
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49493082 eV

  energy without entropy =    -1017.49493082  energy(sigma->0) =    -1017.49493082
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2969: real time      0.2971
    SETDIJ:  cpu time      3.7264: real time      3.7282
     EDDAV:  cpu time     27.7641: real time     27.7815
       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     31.8685: real time     31.8877

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.2471534E-03  (-0.1280344E-03)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3989829 magnetization       0.1412234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.84041237
  -exchange      EXHF   =      2070.41328044
  -V(xc)+E(xc)   XCENC  =      1529.33352161
  PAW double counting   =     61415.03396481   -60806.25677889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.62676795
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49517798 eV

  energy without entropy =    -1017.49517798  energy(sigma->0) =    -1017.49517798
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2947
    SETDIJ:  cpu time      3.7242: real time      3.7260
     EDDAV:  cpu time     27.1711: real time     27.1898
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2557: real time     31.2917

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.2315693E-03  (-0.1187212E-03)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3985832 magnetization       0.1403547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.85459346
  -exchange      EXHF   =      2070.41447679
  -V(xc)+E(xc)   XCENC  =      1529.33401348
  PAW double counting   =     61414.99771956   -60806.21917840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.61586188
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49540954 eV

  energy without entropy =    -1017.49540954  energy(sigma->0) =    -1017.49540954
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2773: real time      0.2946
    SETDIJ:  cpu time      3.7188: real time      3.7205
     EDDAV:  cpu time     27.0098: real time     27.0284
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0817: real time      0.0817
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0898: real time     31.1275

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.2173968E-03  (-0.1123569E-03)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3979778 magnetization       0.1395065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.86653949
  -exchange      EXHF   =      2070.41473435
  -V(xc)+E(xc)   XCENC  =      1529.33420834
  PAW double counting   =     61415.00939810   -60806.23131964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.60412296
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49562694 eV

  energy without entropy =    -1017.49562694  energy(sigma->0) =    -1017.49562694
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2956
    SETDIJ:  cpu time      3.7189: real time      3.7207
     EDDAV:  cpu time     26.9836: real time     26.9996
       DOS:  cpu time      0.0013: 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     31.0629: real time     31.0969

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2020881E-03  (-0.1066760E-03)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3974930 magnetization       0.1388656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.88342163
  -exchange      EXHF   =      2070.41556549
  -V(xc)+E(xc)   XCENC  =      1529.33446136
  PAW double counting   =     61415.05080724   -60806.27444379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.58681206
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49582903 eV

  energy without entropy =    -1017.49582903  energy(sigma->0) =    -1017.49582903
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2825: real time      0.2951
    SETDIJ:  cpu time      3.7220: real time      3.7239
     EDDAV:  cpu time     26.9508: real time     26.9689
       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     31.0367: real time     31.0694

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.1909346E-03  (-0.9885252E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3972399 magnetization       0.1383475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.90064277
  -exchange      EXHF   =      2070.41540598
  -V(xc)+E(xc)   XCENC  =      1529.33464290
  PAW double counting   =     61415.09644479   -60806.32197905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.56790619
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49601996 eV

  energy without entropy =    -1017.49601996  energy(sigma->0) =    -1017.49601996
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2942: real time      0.2948
    SETDIJ:  cpu time      3.7258: real time      3.7273
     EDDAV:  cpu time     26.8217: real time     26.8412
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.9225: real time     30.9441

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.1791611E-03  (-0.9111099E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3969662 magnetization       0.1378233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.91630238
  -exchange      EXHF   =      2070.41566852
  -V(xc)+E(xc)   XCENC  =      1529.33498744
  PAW double counting   =     61415.13528297   -60806.36224236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.55160768
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49619913 eV

  energy without entropy =    -1017.49619913  energy(sigma->0) =    -1017.49619913
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2829: real time      0.2960
    SETDIJ:  cpu time      3.7134: real time      3.7149
     EDDAV:  cpu time     26.6692: real time     26.6868
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7464: real time     30.7786

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.1679109E-03  (-0.8546224E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3965937 magnetization       0.1372253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.92984805
  -exchange      EXHF   =      2070.41619947
  -V(xc)+E(xc)   XCENC  =      1529.33543964
  PAW double counting   =     61415.17201704   -60806.40040195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.53778755
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49636704 eV

  energy without entropy =    -1017.49636704  energy(sigma->0) =    -1017.49636704
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2942: real time      0.2943
    SETDIJ:  cpu time      3.7161: real time      3.7181
     EDDAV:  cpu time     26.7981: real time     26.8171
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0825: real time      0.0825
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8929: real time     30.9141

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) :-0.1576412E-03  (-0.8084585E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3961896 magnetization       0.1366392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.94339275
  -exchange      EXHF   =      2070.41658489
  -V(xc)+E(xc)   XCENC  =      1529.33581653
  PAW double counting   =     61415.21075209   -60806.44087372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.52342608
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49652468 eV

  energy without entropy =    -1017.49652468  energy(sigma->0) =    -1017.49652468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2957
    SETDIJ:  cpu time      3.7183: real time      3.7201
     EDDAV:  cpu time     26.8848: real time     26.9046
       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     30.9634: real time     31.0009

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.1479987E-03  (-0.7641060E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3958298 magnetization       0.1361025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.95737856
  -exchange      EXHF   =      2070.41688367
  -V(xc)+E(xc)   XCENC  =      1529.33611851
  PAW double counting   =     61415.25434808   -60806.48642024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.50823851
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49667268 eV

  energy without entropy =    -1017.49667268  energy(sigma->0) =    -1017.49667268
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2954
    SETDIJ:  cpu time      3.7167: real time      3.7185
     EDDAV:  cpu time     26.8978: real time     26.9159
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9749: real time     31.0108

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.1393969E-03  (-0.7159822E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3955227 magnetization       0.1356348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.97125468
  -exchange      EXHF   =      2070.41704649
  -V(xc)+E(xc)   XCENC  =      1529.33638508
  PAW double counting   =     61415.29652184   -60806.53047399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.49305117
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49681207 eV

  energy without entropy =    -1017.49681207  energy(sigma->0) =    -1017.49681207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2948
    SETDIJ:  cpu time      3.7156: real time      3.7176
     EDDAV:  cpu time     26.6144: real time     26.6331
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0824: real time      0.0824
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6922: real time     30.7300

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.1312175E-03  (-0.6705122E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3952232 magnetization       0.1351806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.98433328
  -exchange      EXHF   =      2070.41734281
  -V(xc)+E(xc)   XCENC  =      1529.33670217
  PAW double counting   =     61415.33647311   -60806.57211285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.47902960
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49694329 eV

  energy without entropy =    -1017.49694329  energy(sigma->0) =    -1017.49694329
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2956
    SETDIJ:  cpu time      3.7267: real time      3.7286
     EDDAV:  cpu time     26.6185: real time     26.6371
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7217: real time     30.7423

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.1234744E-03  (-0.6312836E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3949112 magnetization       0.1347144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10892.99670345
  -exchange      EXHF   =      2070.41770969
  -V(xc)+E(xc)   XCENC  =      1529.33705604
  PAW double counting   =     61415.37323425   -60806.61050958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.46586809
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49706677 eV

  energy without entropy =    -1017.49706677  energy(sigma->0) =    -1017.49706677
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2945: real time      0.2951
    SETDIJ:  cpu time      3.7066: real time      3.7078
     EDDAV:  cpu time     26.8477: real time     26.8654
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9298: real time     30.9493

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.1162340E-03  (-0.5961589E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3946073 magnetization       0.1342523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10893.00860413
  -exchange      EXHF   =      2070.41797378
  -V(xc)+E(xc)   XCENC  =      1529.33736714
  PAW double counting   =     61415.40988477   -60806.64882084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.45299808
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49718300 eV

  energy without entropy =    -1017.49718300  energy(sigma->0) =    -1017.49718300
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2775: real time      0.2955
    SETDIJ:  cpu time      3.7227: real time      3.7241
     EDDAV:  cpu time     26.6235: real time     26.6418
       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     30.7032: real time     30.7409

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.1095303E-03  (-0.5629691E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3943330 magnetization       0.1338249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10893.02038372
  -exchange      EXHF   =      2070.41821353
  -V(xc)+E(xc)   XCENC  =      1529.33763843
  PAW double counting   =     61415.44709744   -60806.68767953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.44019303
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49729253 eV

  energy without entropy =    -1017.49729253  energy(sigma->0) =    -1017.49729253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2943: real time      0.2944
    SETDIJ:  cpu time      3.7092: real time      3.7112
     EDDAV:  cpu time     26.6401: real time     26.6583
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7219: real time     30.7421

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.1033574E-03  (-0.5303515E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3940750 magnetization       0.1334133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10893.03177456
  -exchange      EXHF   =      2070.41843139
  -V(xc)+E(xc)   XCENC  =      1529.33789304
  PAW double counting   =     61415.48209696   -60806.72422190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.42783519
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49739589 eV

  energy without entropy =    -1017.49739589  energy(sigma->0) =    -1017.49739589
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2820: real time      0.2946
    SETDIJ:  cpu time      3.7175: real time      3.7194
     EDDAV:  cpu time     26.5437: real time     26.5608
       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     30.6238: real time     30.6553

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.9756398E-04  (-0.4997657E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3938261 magnetization       0.1330253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10893.04253960
  -exchange      EXHF   =      2070.41867285
  -V(xc)+E(xc)   XCENC  =      1529.33815037
  PAW double counting   =     61415.51514928   -60806.75870729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.41623341
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49749345 eV

  energy without entropy =    -1017.49749345  energy(sigma->0) =    -1017.49749345
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2947
    SETDIJ:  cpu time      3.7253: real time      3.7272
     EDDAV:  cpu time     26.6826: real time     26.6999
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7667: real time     30.8027

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.9212186E-04  (-0.4720494E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3935749 magnetization       0.1326357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10893.05278104
  -exchange      EXHF   =      2070.41892358
  -V(xc)+E(xc)   XCENC  =      1529.33841718
  PAW double counting   =     61415.54555450   -60806.79050246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.40521169
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49758557 eV

  energy without entropy =    -1017.49758557  energy(sigma->0) =    -1017.49758557
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2929: real time      0.2936
    SETDIJ:  cpu time      3.7250: real time      3.7265
     EDDAV:  cpu time     26.5149: real time     26.5358
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0822: real time      0.0822
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6171: real time     30.6402

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.8705415E-04  (-0.4467463E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3933388 magnetization       0.1322669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10893.06261262
  -exchange      EXHF   =      2070.41912871
  -V(xc)+E(xc)   XCENC  =      1529.33865518
  PAW double counting   =     61415.57651606   -60806.82282087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.39455344
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49767263 eV

  energy without entropy =    -1017.49767263  energy(sigma->0) =    -1017.49767263
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2997
    SETDIJ:  cpu time      3.7869: real time      3.7888
     EDDAV:  cpu time     26.4537: real time     26.4720
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0789: real time      0.0795
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6001: real time     30.6421

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.8233022E-04  (-0.4225423E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3931170 magnetization       0.1319109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10893.07216342
  -exchange      EXHF   =      2070.41933617
  -V(xc)+E(xc)   XCENC  =      1529.33888202
  PAW double counting   =     61415.60632293   -60806.85394744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.38419958
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49775496 eV

  energy without entropy =    -1017.49775496  energy(sigma->0) =    -1017.49775496
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2952
    SETDIJ:  cpu time      3.7129: real time      3.7148
     EDDAV:  cpu time     26.6005: real time     26.6198
       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     30.6888: real time     30.7102

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.7794668E-04  (-0.3999901E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3929103 magnetization       0.1315782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10893.08134930
  -exchange      EXHF   =      2070.41952315
  -V(xc)+E(xc)   XCENC  =      1529.33909234
  PAW double counting   =     61415.63450185   -60806.88337053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.37424479
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49783290 eV

  energy without entropy =    -1017.49783290  energy(sigma->0) =    -1017.49783290
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2944
    SETDIJ:  cpu time      3.7256: real time      3.7269
     EDDAV:  cpu time     26.3868: real time     26.4049
       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     30.4714: real time     30.5066

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.7383089E-04  (-0.3783816E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3927070 magnetization       0.1312477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10893.09001892
  -exchange      EXHF   =      2070.41971290
  -V(xc)+E(xc)   XCENC  =      1529.33930370
  PAW double counting   =     61415.66063497   -60806.91068451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.36486924
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49790673 eV

  energy without entropy =    -1017.49790673  energy(sigma->0) =    -1017.49790673
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2768: real time      0.2948
    SETDIJ:  cpu time      3.7188: real time      3.7205
     EDDAV:  cpu time     26.4061: real time     26.4234
       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     30.4816: real time     30.5186

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.6998012E-04  (-0.3588914E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3925094 magnetization       0.1309303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10893.09839352
  -exchange      EXHF   =      2070.41991857
  -V(xc)+E(xc)   XCENC  =      1529.33950512
  PAW double counting   =     61415.68584711   -60806.93702585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.35584251
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49797671 eV

  energy without entropy =    -1017.49797671  energy(sigma->0) =    -1017.49797671
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2963
    SETDIJ:  cpu time      3.7264: real time      3.7278
     EDDAV:  cpu time     26.4210: real time     26.4395
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.4269: real time     30.4648

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.6637592E-04  (-0.3403293E-04)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.3925094 magnetization       0.1309303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54927.66494364
  -Hartree energ DENC   =    -10893.10631386
  -exchange      EXHF   =      2070.42007576
  -V(xc)+E(xc)   XCENC  =      1529.33969617
  PAW double counting   =     61415.71053096   -60806.96280935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.34723713
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49804309 eV

  energy without entropy =    -1017.49804309  energy(sigma->0) =    -1017.49804309
  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 -73.5131       2 -73.5781       3 -73.5661       4 -73.6976       5 -73.5098
       6 -73.4924       7 -73.5294       8 -73.5691       9 -70.1631      10 -73.4338
      11 -73.8425      12 -73.6181      13 -73.7270      14 -73.6534      15 -73.5511
      16 -73.5576      17 -71.3520      18 -73.3168      19 -73.7201      20 -73.5625
      21 -73.4438      22 -73.4967      23 -73.8076      24 -73.5813      25 -73.6251
      26 -73.4479      27 -73.5450      28 -73.7075      29 -73.6591      30 -73.6370
      31 -73.5770      32 -73.7934      33 -60.9952      34 -61.1326      35 -61.3385
      36 -61.0398      37 -61.2029      38 -61.3021      39 -61.2120      40 -61.2907
      41 -61.4038      42 -61.3399      43 -61.3625      44 -61.1774      45 -61.3286
      46 -61.2453      47 -61.4749      48 -61.4151      49 -61.4745      50 -61.0517
      51 -61.2351      52 -61.4834      53 -61.5395      54 -60.9384      55 -61.0769
      56 -61.3765      57 -61.4070      58 -61.3577      59 -61.2368      60 -60.9204
      61 -61.2132      62 -61.3195      63 -61.0176      64 -61.2895      65 -61.1322
      66 -61.4141      67 -61.2010      68 -60.9005      69 -60.9371      70 -61.1716
      71 -61.2845      72 -60.8868      73 -61.0156      74 -61.4295      75 -61.3052
      76 -61.4351      77 -61.2549      78 -61.1411      79 -61.1605      80 -61.2366
      81 -61.3335      82 -61.6754      83 -61.3230      84 -61.3206      85 -61.3471
      86 -61.2180      87 -61.1652      88 -61.3142      89 -61.4749      90 -61.5823
      91 -61.4922      92 -61.2867      93 -61.3210      94 -61.1685      95 -61.5073



 E-fermi :   7.6475     XC(G=0):  -9.3652     alpha+bet :-16.8580

 Fermi energy:         7.5821453610

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5744      1.00000
      2     -30.4829      1.00000
      3     -30.4520      1.00000
      4     -30.4255      1.00000
      5     -30.3997      1.00000
      6     -30.3792      1.00000
      7     -30.3634      1.00000
      8     -30.3574      1.00000
      9     -30.3293      1.00000
     10     -30.3155      1.00000
     11     -30.3012      1.00000
     12     -30.2831      1.00000
     13     -30.2759      1.00000
     14     -30.2562      1.00000
     15     -30.2515      1.00000
     16     -30.2434      1.00000
     17     -30.2199      1.00000
     18     -30.2141      1.00000
     19     -30.2058      1.00000
     20     -30.1997      1.00000
     21     -30.1859      1.00000
     22     -30.1754      1.00000
     23     -30.1552      1.00000
     24     -30.1489      1.00000
     25     -30.1407      1.00000
     26     -30.1231      1.00000
     27     -30.0910      1.00000
     28     -30.0797      1.00000
     29     -30.0258      1.00000
     30     -29.9939      1.00000
     31     -28.8694      1.00000
     32     -28.6582      1.00000
     33     -16.1812      1.00000
     34     -16.1617      1.00000
     35     -16.1434      1.00000
     36     -15.9018      1.00000
     37     -15.8342      1.00000
     38     -15.8062      1.00000
     39     -15.7760      1.00000
     40     -15.5768      1.00000
     41     -15.4995      1.00000
     42     -15.4701      1.00000
     43     -15.4453      1.00000
     44     -15.4290      1.00000
     45     -15.4096      1.00000
     46     -15.3743      1.00000
     47     -15.3517      1.00000
     48     -15.3327      1.00000
     49     -15.3156      1.00000
     50     -15.2962      1.00000
     51     -15.2785      1.00000
     52     -15.2578      1.00000
     53     -15.2411      1.00000
     54     -15.2296      1.00000
     55     -15.2037      1.00000
     56     -15.1868      1.00000
     57     -15.1777      1.00000
     58     -15.1523      1.00000
     59     -15.1379      1.00000
     60     -15.0887      1.00000
     61     -15.0657      1.00000
     62     -15.0318      1.00000
     63     -14.9991      1.00000
     64     -14.9761      1.00000
     65     -14.9436      1.00000
     66     -14.9369      1.00000
     67     -14.8699      1.00000
     68     -14.8291      1.00000
     69     -14.6827      1.00000
     70     -14.4881      1.00000
     71     -14.4723      1.00000
     72     -14.4568      1.00000
     73     -14.4439      1.00000
     74     -14.4263      1.00000
     75     -14.3881      1.00000
     76     -14.3720      1.00000
     77     -14.2916      1.00000
     78     -14.2705      1.00000
     79     -14.2419      1.00000
     80     -14.1989      1.00000
     81     -13.9246      1.00000
     82     -13.3265      1.00000
     83     -13.3075      1.00000
     84     -13.2869      1.00000
     85     -13.2637      1.00000
     86     -13.2374      1.00000
     87     -13.2199      1.00000
     88     -13.2075      1.00000
     89     -13.0801      1.00000
     90     -12.9954      1.00000
     91     -12.9801      1.00000
     92     -12.9384      1.00000
     93     -12.8624      1.00000
     94     -12.7873      1.00000
     95     -12.5819      1.00000
     96     -12.1072      1.00000
     97     -12.0911      1.00000
     98     -12.0609      1.00000
     99     -12.0462      1.00000
    100     -12.0057      1.00000
    101     -11.9714      1.00000
    102     -11.9500      1.00000
    103     -11.9199      1.00000
    104     -11.8942      1.00000
    105     -11.8489      1.00000
    106     -11.8122      1.00000
    107     -11.7795      1.00000
    108     -11.7221      1.00000
    109     -11.7063      1.00000
    110     -11.6959      1.00000
    111     -11.6894      1.00000
    112     -11.6825      1.00000
    113     -11.6727      1.00000
    114     -11.6662      1.00000
    115     -11.6544      1.00000
    116     -11.6469      1.00000
    117     -11.6417      1.00000
    118     -11.6234      1.00000
    119     -11.6095      1.00000
    120     -11.6041      1.00000
    121     -11.5979      1.00000
    122     -11.5852      1.00000
    123     -11.5755      1.00000
    124     -11.5595      1.00000
    125     -11.5506      1.00000
    126     -11.5429      1.00000
    127     -11.5341      1.00000
    128     -11.5272      1.00000
    129     -11.5086      1.00000
    130     -11.5054      1.00000
    131     -11.4639      1.00000
    132     -11.4502      1.00000
    133     -11.4324      1.00000
    134     -11.3522      1.00000
    135     -11.3509      1.00000
    136     -11.2873      1.00000
    137     -11.2440      1.00000
    138     -11.1282      1.00000
    139     -11.1070      1.00000
    140     -10.9939      1.00000
    141     -10.9551      1.00000
    142     -10.7734      1.00000
    143     -10.4887      1.00000
    144     -10.1091      1.00000
    145     -10.0624      1.00000
    146     -10.0455      1.00000
    147     -10.0184      1.00000
    148     -10.0007      1.00000
    149      -9.9711      1.00000
    150      -9.9247      1.00000
    151      -9.9075      1.00000
    152      -9.8960      1.00000
    153      -9.8810      1.00000
    154      -9.8308      1.00000
    155      -9.7555      1.00000
    156      -9.6179      1.00000
    157      -9.5933      1.00000
    158      -9.5664      1.00000
    159      -9.5584      1.00000
    160      -9.5202      1.00000
    161      -9.4931      1.00000
    162      -9.4806      1.00000
    163      -9.4483      1.00000
    164      -9.4198      1.00000
    165      -9.3969      1.00000
    166      -9.3582      1.00000
    167      -9.3508      1.00000
    168      -9.2932      1.00000
    169      -9.2675      1.00000
    170      -9.2256      1.00000
    171      -9.2165      1.00000
    172      -9.1786      1.00000
    173      -9.1594      1.00000
    174      -9.1356      1.00000
    175      -9.1199      1.00000
    176      -9.1165      1.00000
    177      -9.0883      1.00000
    178      -9.0602      1.00000
    179      -9.0256      1.00000
    180      -8.9878      1.00000
    181      -8.9757      1.00000
    182      -8.9375      1.00000
    183      -8.8662      1.00000
    184      -8.7763      1.00000
    185      -8.5491      1.00000
    186      -8.4676      1.00000
    187      -8.4165      1.00000
    188      -8.3715      1.00000
    189      -7.7557      1.00000
    190      -7.6768      1.00000
    191      -7.6484      1.00000
    192       0.2071      1.00000
    193       0.2293      1.00000
    194       0.2342      1.00000
    195       0.2464      1.00000
    196       0.2554      1.00000
    197       0.2819      1.00000
    198       1.0736      1.00000
    199       1.0862      1.00000
    200       1.0964      1.00000
    201       1.1190      1.00000
    202       1.1340      1.00000
    203       1.1466      1.00000
    204       1.1640      1.00000
    205       1.1649      1.00000
    206       1.1805      1.00000
    207       1.2121      1.00000
    208       1.2306      1.00000
    209       1.2391      1.00000
    210       1.2515      1.00000
    211       1.2549      1.00000
    212       1.2668      1.00000
    213       1.2893      1.00000
    214       1.3075      1.00000
    215       1.3132      1.00000
    216       1.3327      1.00000
    217       1.3394      1.00000
    218       1.3615      1.00000
    219       1.3827      1.00000
    220       1.3913      1.00000
    221       1.4056      1.00000
    222       1.4461      1.00000
    223       1.4478      1.00000
    224       1.4746      1.00000
    225       1.5166      1.00000
    226       1.5265      1.00000
    227       1.5512      1.00000
    228       1.5596      1.00000
    229       1.5836      1.00000
    230       1.5915      1.00000
    231       1.5996      1.00000
    232       1.6082      1.00000
    233       1.6306      1.00000
    234       1.6495      1.00000
    235       1.6606      1.00000
    236       1.6740      1.00000
    237       1.6868      1.00000
    238       1.6939      1.00000
    239       1.7096      1.00000
    240       1.7334      1.00000
    241       1.7422      1.00000
    242       1.7666      1.00000
    243       1.7915      1.00000
    244       1.7928      1.00000
    245       1.8236      1.00000
    246       1.8316      1.00000
    247       1.8631      1.00000
    248       1.8862      1.00000
    249       1.9045      1.00000
    250       1.9276      1.00000
    251       1.9454      1.00000
    252       1.9512      1.00000
    253       1.9727      1.00000
    254       2.0187      1.00000
    255       2.0442      1.00000
    256       2.0738      1.00000
    257       2.0950      1.00000
    258       2.1311      1.00000
    259       2.1443      1.00000
    260       2.1646      1.00000
    261       2.2053      1.00000
    262       2.2102      1.00000
    263       2.2499      1.00000
    264       2.2993      1.00000
    265       2.3010      1.00000
    266       2.4536      1.00000
    267       2.4764      1.00000
    268       2.4857      1.00000
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    280       2.9033      1.00000
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    300       3.2664      1.00000
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    464       9.0233      0.00000
 Fermi energy:         7.6475194925

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5776      1.00000
      2     -30.4827      1.00000
      3     -30.4567      1.00000
      4     -30.4332      1.00000
      5     -30.4078      1.00000
      6     -30.3828      1.00000
      7     -30.3793      1.00000
      8     -30.3577      1.00000
      9     -30.3378      1.00000
     10     -30.3201      1.00000
     11     -30.3045      1.00000
     12     -30.2859      1.00000
     13     -30.2763      1.00000
     14     -30.2569      1.00000
     15     -30.2516      1.00000
     16     -30.2443      1.00000
     17     -30.2236      1.00000
     18     -30.2170      1.00000
     19     -30.2108      1.00000
     20     -30.2004      1.00000
     21     -30.1874      1.00000
     22     -30.1758      1.00000
     23     -30.1561      1.00000
     24     -30.1484      1.00000
     25     -30.1419      1.00000
     26     -30.1235      1.00000
     27     -30.0913      1.00000
     28     -30.0798      1.00000
     29     -30.0262      1.00000
     30     -29.9942      1.00000
     31     -29.1968      1.00000
     32     -28.2314      1.00000
     33     -16.1821      1.00000
     34     -16.1619      1.00000
     35     -16.1436      1.00000
     36     -15.9024      1.00000
     37     -15.8357      1.00000
     38     -15.8066      1.00000
     39     -15.7768      1.00000
     40     -15.5795      1.00000
     41     -15.5002      1.00000
     42     -15.4703      1.00000
     43     -15.4456      1.00000
     44     -15.4299      1.00000
     45     -15.4097      1.00000
     46     -15.3737      1.00000
     47     -15.3516      1.00000
     48     -15.3334      1.00000
     49     -15.3162      1.00000
     50     -15.2972      1.00000
     51     -15.2788      1.00000
     52     -15.2575      1.00000
     53     -15.2415      1.00000
     54     -15.2321      1.00000
     55     -15.2044      1.00000
     56     -15.1874      1.00000
     57     -15.1789      1.00000
     58     -15.1517      1.00000
     59     -15.1382      1.00000
     60     -15.0884      1.00000
     61     -15.0676      1.00000
     62     -15.0329      1.00000
     63     -14.9960      1.00000
     64     -14.9779      1.00000
     65     -14.9433      1.00000
     66     -14.9370      1.00000
     67     -14.8684      1.00000
     68     -14.8299      1.00000
     69     -14.6863      1.00000
     70     -14.4882      1.00000
     71     -14.4746      1.00000
     72     -14.4587      1.00000
     73     -14.4454      1.00000
     74     -14.4264      1.00000
     75     -14.3895      1.00000
     76     -14.3733      1.00000
     77     -14.2959      1.00000
     78     -14.2749      1.00000
     79     -14.2342      1.00000
     80     -14.1928      1.00000
     81     -13.9280      1.00000
     82     -13.3259      1.00000
     83     -13.3070      1.00000
     84     -13.2857      1.00000
     85     -13.2635      1.00000
     86     -13.2353      1.00000
     87     -13.2192      1.00000
     88     -13.2068      1.00000
     89     -13.0812      1.00000
     90     -12.9960      1.00000
     91     -12.9791      1.00000
     92     -12.9365      1.00000
     93     -12.8607      1.00000
     94     -12.7852      1.00000
     95     -12.5807      1.00000
     96     -12.1074      1.00000
     97     -12.0920      1.00000
     98     -12.0638      1.00000
     99     -12.0474      1.00000
    100     -12.0094      1.00000
    101     -11.9761      1.00000
    102     -11.9504      1.00000
    103     -11.9263      1.00000
    104     -11.8943      1.00000
    105     -11.8530      1.00000
    106     -11.8108      1.00000
    107     -11.7844      1.00000
    108     -11.7270      1.00000
    109     -11.7113      1.00000
    110     -11.6971      1.00000
    111     -11.6904      1.00000
    112     -11.6848      1.00000
    113     -11.6763      1.00000
    114     -11.6703      1.00000
    115     -11.6582      1.00000
    116     -11.6486      1.00000
    117     -11.6411      1.00000
    118     -11.6240      1.00000
    119     -11.6137      1.00000
    120     -11.6075      1.00000
    121     -11.5991      1.00000
    122     -11.5887      1.00000
    123     -11.5778      1.00000
    124     -11.5598      1.00000
    125     -11.5521      1.00000
    126     -11.5448      1.00000
    127     -11.5355      1.00000
    128     -11.5295      1.00000
    129     -11.5100      1.00000
    130     -11.5082      1.00000
    131     -11.4639      1.00000
    132     -11.4569      1.00000
    133     -11.4461      1.00000
    134     -11.3599      1.00000
    135     -11.3566      1.00000
    136     -11.2934      1.00000
    137     -11.2495      1.00000
    138     -11.1721      1.00000
    139     -11.1517      1.00000
    140     -10.9917      1.00000
    141     -10.8884      1.00000
    142     -10.7142      1.00000
    143     -10.4744      1.00000
    144     -10.1093      1.00000
    145     -10.0692      1.00000
    146     -10.0506      1.00000
    147     -10.0218      1.00000
    148     -10.0013      1.00000
    149      -9.9732      1.00000
    150      -9.9356      1.00000
    151      -9.9235      1.00000
    152      -9.8749      1.00000
    153      -9.8608      1.00000
    154      -9.8229      1.00000
    155      -9.7479      1.00000
    156      -9.6170      1.00000
    157      -9.5939      1.00000
    158      -9.5641      1.00000
    159      -9.5589      1.00000
    160      -9.5237      1.00000
    161      -9.4947      1.00000
    162      -9.4837      1.00000
    163      -9.4502      1.00000
    164      -9.4226      1.00000
    165      -9.4022      1.00000
    166      -9.3620      1.00000
    167      -9.3546      1.00000
    168      -9.2928      1.00000
    169      -9.2673      1.00000
    170      -9.2277      1.00000
    171      -9.2159      1.00000
    172      -9.1762      1.00000
    173      -9.1555      1.00000
    174      -9.1417      1.00000
    175      -9.1256      1.00000
    176      -9.1185      1.00000
    177      -9.0924      1.00000
    178      -9.0303      1.00000
    179      -9.0230      1.00000
    180      -8.9842      1.00000
    181      -8.9637      1.00000
    182      -8.9097      1.00000
    183      -8.8169      1.00000
    184      -8.7685      1.00000
    185      -8.5511      1.00000
    186      -8.4636      1.00000
    187      -8.4173      1.00000
    188      -8.3548      1.00000
    189      -7.7586      1.00000
    190      -7.6745      1.00000
    191      -7.6454      1.00000
    192       0.2078      1.00000
    193       0.2298      1.00000
    194       0.2343      1.00000
    195       0.2467      1.00000
    196       0.2553      1.00000
    197       0.2823      1.00000
    198       1.0736      1.00000
    199       1.0870      1.00000
    200       1.0974      1.00000
    201       1.1194      1.00000
    202       1.1348      1.00000
    203       1.1471      1.00000
    204       1.1648      1.00000
    205       1.1649      1.00000
    206       1.1809      1.00000
    207       1.2130      1.00000
    208       1.2306      1.00000
    209       1.2400      1.00000
    210       1.2520      1.00000
    211       1.2552      1.00000
    212       1.2670      1.00000
    213       1.2895      1.00000
    214       1.3083      1.00000
    215       1.3133      1.00000
    216       1.3330      1.00000
    217       1.3399      1.00000
    218       1.3615      1.00000
    219       1.3832      1.00000
    220       1.3917      1.00000
    221       1.4065      1.00000
    222       1.4457      1.00000
    223       1.4482      1.00000
    224       1.4738      1.00000
    225       1.5170      1.00000
    226       1.5268      1.00000
    227       1.5521      1.00000
    228       1.5599      1.00000
    229       1.5847      1.00000
    230       1.5916      1.00000
    231       1.6001      1.00000
    232       1.6085      1.00000
    233       1.6315      1.00000
    234       1.6493      1.00000
    235       1.6609      1.00000
    236       1.6743      1.00000
    237       1.6889      1.00000
    238       1.6939      1.00000
    239       1.7093      1.00000
    240       1.7327      1.00000
    241       1.7406      1.00000
    242       1.7673      1.00000
    243       1.7914      1.00000
    244       1.7931      1.00000
    245       1.8224      1.00000
    246       1.8324      1.00000
    247       1.8636      1.00000
    248       1.8865      1.00000
    249       1.9049      1.00000
    250       1.9279      1.00000
    251       1.9459      1.00000
    252       1.9517      1.00000
    253       1.9739      1.00000
    254       2.0167      1.00000
    255       2.0431      1.00000
    256       2.0730      1.00000
    257       2.0957      1.00000
    258       2.1334      1.00000
    259       2.1439      1.00000
    260       2.1671      1.00000
    261       2.2065      1.00000
    262       2.2115      1.00000
    263       2.2503      1.00000
    264       2.2986      1.00000
    265       2.3021      1.00000
    266       2.4485      1.00000
    267       2.4757      1.00000
    268       2.4858      1.00000
    269       2.5064      1.00000
    270       2.5088      1.00000
    271       2.5365      1.00000
    272       2.5544      1.00000
    273       2.5776      1.00000
    274       2.5960      1.00000
    275       2.6933      1.00000
    276       2.7145      1.00000
    277       2.7220      1.00000
    278       2.8273      1.00000
    279       2.8516      1.00000
    280       2.9030      1.00000
    281       2.9276      1.00000
    282       2.9582      1.00000
    283       2.9672      1.00000
    284       3.0007      1.00000
    285       3.0149      1.00000
    286       3.0310      1.00000
    287       3.0358      1.00000
    288       3.0531      1.00000
    289       3.0781      1.00000
    290       3.0827      1.00000
    291       3.1097      1.00000
    292       3.1148      1.00000
    293       3.1397      1.00000
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    295       3.1603      1.00000
    296       3.2119      1.00000
    297       3.2151      1.00000
    298       3.2390      1.00000
    299       3.2511      1.00000
    300       3.2657      1.00000
    301       3.2785      1.00000
    302       3.2993      1.00000
    303       3.3043      1.00000
    304       3.3173      1.00000
    305       3.3296      1.00000
    306       3.3446      1.00000
    307       3.3616      1.00000
    308       3.3672      1.00000
    309       3.3723      1.00000
    310       3.4000      1.00000
    311       3.4060      1.00000
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    413       8.7621      0.00000
    414       8.7720      0.00000
    415       8.7786      0.00000
    416       8.7791      0.00000
    417       8.7883      0.00000
    418       8.7952      0.00000
    419       8.7998      0.00000
    420       8.8025      0.00000
    421       8.8116      0.00000
    422       8.8147      0.00000
    423       8.8179      0.00000
    424       8.8273      0.00000
    425       8.8300      0.00000
    426       8.8378      0.00000
    427       8.8413      0.00000
    428       8.8443      0.00000
    429       8.8457      0.00000
    430       8.8527      0.00000
    431       8.8561      0.00000
    432       8.8603      0.00000
    433       8.8639      0.00000
    434       8.8696      0.00000
    435       8.8748      0.00000
    436       8.8832      0.00000
    437       8.8881      0.00000
    438       8.8923      0.00000
    439       8.9007      0.00000
    440       8.9058      0.00000
    441       8.9127      0.00000
    442       8.9155      0.00000
    443       8.9176      0.00000
    444       8.9254      0.00000
    445       8.9301      0.00000
    446       8.9370      0.00000
    447       8.9407      0.00000
    448       8.9422      0.00000
    449       8.9516      0.00000
    450       8.9540      0.00000
    451       8.9641      0.00000
    452       8.9673      0.00000
    453       8.9727      0.00000
    454       8.9770      0.00000
    455       8.9781      0.00000
    456       8.9844      0.00000
    457       8.9871      0.00000
    458       8.9942      0.00000
    459       8.9985      0.00000
    460       8.9995      0.00000
    461       9.0014      0.00000
    462       9.0029      0.00000
    463       9.0144      0.00000
    464       9.0204      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 -16.303   0.009   0.000   0.007  -0.005  -0.000  -0.004
-16.303   8.055  -0.005  -0.000  -0.004   0.003   0.000   0.003
  0.009  -0.005  10.560  -0.002   0.000  -5.305   0.002   0.001
  0.000  -0.000  -0.002  10.558   0.011   0.002  -5.303  -0.009
  0.007  -0.004   0.000   0.011  10.558   0.001  -0.009  -5.304
 -0.005   0.003  -5.305   0.002   0.001  14.045  -0.002  -0.001
 -0.000   0.000   0.002  -5.303  -0.009  -0.002  14.043   0.008
 -0.004   0.003   0.001  -0.009  -5.304  -0.001   0.008  14.044
 -0.000  -0.000   0.002  -0.000   0.002  -0.001  -0.000  -0.001
 -0.001   0.000  -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   0.000
  0.006  -0.003  -0.000   0.002  -0.000  -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  -0.004   0.001  -0.005   0.002   0.000   0.002
  0.002  -0.001   0.000  -0.005   0.001  -0.000   0.002   0.000
  0.001  -0.000   0.003  -0.000   0.002  -0.001  -0.000  -0.001
 -0.013   0.005   0.001  -0.004   0.000   0.000   0.002  -0.000
  0.001  -0.000   0.005   0.000  -0.004  -0.002   0.000   0.002
  0.001  -0.000   0.012  -0.000  -0.003  -0.003   0.000   0.001
 -0.004   0.002   0.000  -0.000  -0.001   0.003   0.000  -0.000
  0.000  -0.000   0.008   0.000   0.001  -0.002  -0.001  -0.000
 -0.001   0.000   0.001  -0.016   0.001   0.000   0.004  -0.003
  0.000   0.000   0.001  -0.004   0.008  -0.000   0.005  -0.002
  0.000  -0.000   0.001   0.000  -0.004   0.001  -0.000   0.004
 -0.001   0.000  -0.001  -0.002  -0.012  -0.000   0.001   0.003
  0.001  -0.000   0.011  -0.000  -0.003  -0.003   0.000   0.001
 -0.004   0.002   0.000  -0.000  -0.001   0.003   0.000  -0.000
  0.000  -0.000   0.008   0.000   0.001  -0.002  -0.001  -0.000
 -0.001   0.000   0.001  -0.015   0.001   0.000   0.004  -0.002
  0.000   0.000   0.001  -0.004   0.008  -0.000   0.005  -0.002
  0.000  -0.000   0.001   0.000  -0.004   0.001  -0.000   0.004
 -0.001   0.000  -0.000  -0.002  -0.011  -0.000   0.001   0.003
 pseudopotential strength for first ion, spin component:           2
 21.725 -16.302   0.009   0.000   0.007  -0.005  -0.000  -0.004
-16.302   8.054  -0.005  -0.000  -0.004   0.003   0.000   0.003
  0.009  -0.005  10.559  -0.002   0.000  -5.305   0.002   0.001
  0.000  -0.000  -0.002  10.557   0.011   0.002  -5.302  -0.009
  0.007  -0.004   0.000   0.011  10.556   0.001  -0.009  -5.303
 -0.005   0.003  -5.305   0.002   0.001  14.044  -0.002  -0.001
 -0.000   0.000   0.002  -5.302  -0.009  -0.002  14.042   0.008
 -0.004   0.003   0.001  -0.009  -5.303  -0.001   0.008  14.043
 -0.000  -0.000   0.002  -0.000   0.002  -0.001  -0.000  -0.001
 -0.001   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   0.000
  0.006  -0.003  -0.000   0.002  -0.000  -0.000  -0.001   0.000
 -0.001   0.000  -0.003  -0.000   0.002   0.001  -0.000  -0.001
  0.000   0.000  -0.004   0.001  -0.005   0.002   0.000   0.002
  0.003  -0.001   0.000  -0.005   0.001  -0.000   0.002   0.000
  0.001  -0.000   0.003  -0.000   0.002  -0.001  -0.000  -0.001
 -0.013   0.005   0.001  -0.004   0.000   0.000   0.002  -0.000
  0.001  -0.001   0.005   0.000  -0.004  -0.002   0.000   0.002
  0.001  -0.000   0.012  -0.000  -0.003  -0.004   0.000   0.001
 -0.004   0.002   0.000  -0.000  -0.001   0.003   0.001  -0.000
  0.000  -0.000   0.008   0.000   0.001  -0.002  -0.001  -0.000
 -0.001   0.000   0.001  -0.016   0.001   0.000   0.004  -0.002
  0.000   0.000   0.001  -0.004   0.008  -0.000   0.005  -0.002
  0.000  -0.000   0.001   0.000  -0.003   0.001  -0.000   0.004
 -0.001   0.000  -0.000  -0.001  -0.011  -0.000   0.000   0.002
  0.001  -0.000   0.011  -0.000  -0.003  -0.003   0.000   0.001
 -0.004   0.002   0.000  -0.000  -0.001   0.003   0.001  -0.000
  0.000  -0.000   0.008   0.000   0.001  -0.002  -0.001  -0.000
 -0.001   0.000   0.001  -0.015   0.001   0.000   0.004  -0.002
  0.000   0.000   0.001  -0.004   0.008  -0.000   0.005  -0.002
  0.000  -0.000   0.001   0.000  -0.003   0.001  -0.000   0.004
 -0.001   0.000  -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   0.001   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
 -0.307   0.955   0.013   0.002   0.008  -0.003  -0.001  -0.002   0.004  -0.020  -0.007   0.085  -0.010   0.001  -0.004  -0.001
  0.001   0.013   2.061  -0.001   0.000  -0.083   0.001  -0.000   0.005   0.001  -0.004  -0.016  -0.001  -0.000   0.000  -0.000
  0.000   0.002  -0.001   2.059   0.002   0.001  -0.082  -0.002  -0.015   0.005   0.000   0.001  -0.000  -0.001   0.000   0.000
  0.001   0.008   0.000   0.002   2.060  -0.000  -0.002  -0.082   0.008  -0.015  -0.005   0.002   0.003   0.000  -0.000  -0.000
  0.000  -0.003  -0.083   0.001  -0.000   0.019  -0.000   0.000  -0.002  -0.000   0.001   0.009  -0.000  -0.000  -0.000   0.000
  0.000  -0.001   0.001  -0.082  -0.002  -0.000   0.018   0.002   0.009  -0.002   0.000  -0.001  -0.000   0.002  -0.000   0.000
  0.000  -0.002  -0.000  -0.002  -0.082   0.000   0.002   0.019  -0.003   0.008   0.002  -0.001  -0.000  -0.001   0.001   0.000
  0.000   0.004   0.005  -0.015   0.008  -0.002   0.009  -0.003   0.784   0.089   0.012  -0.023  -0.034   0.155   0.020   0.002
  0.001  -0.020   0.001   0.005  -0.015  -0.000  -0.002   0.008   0.089   0.784   0.016   0.013   0.000   0.020   0.155   0.003
  0.001  -0.007  -0.004   0.000  -0.005   0.001   0.000   0.002   0.012   0.016   0.273  -0.011   0.001   0.002   0.003   0.049
 -0.001   0.085  -0.016   0.001   0.002   0.009  -0.001  -0.001  -0.023   0.013  -0.011   0.772  -0.002  -0.005   0.003  -0.002
  0.000  -0.010  -0.001  -0.000   0.003  -0.000  -0.000  -0.000  -0.034   0.000   0.001  -0.002   0.278  -0.007   0.000   0.000
 -0.000   0.001  -0.000  -0.001   0.000  -0.000   0.002  -0.001   0.155   0.020   0.002  -0.005  -0.007   0.033   0.005   0.001
 -0.000  -0.004   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.020   0.155   0.003   0.003   0.000   0.005   0.033   0.001
 -0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000   0.000   0.002   0.003   0.049  -0.002   0.000   0.001   0.001   0.009
  0.001   0.017  -0.001  -0.000   0.000   0.002  -0.000  -0.000  -0.005   0.003  -0.002   0.152  -0.000  -0.001   0.001  -0.000
 -0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.007   0.000   0.000  -0.000   0.050  -0.002   0.000   0.000
 -0.001   0.062   0.241  -0.000  -0.047  -0.162   0.008   0.024   0.043   0.022  -0.027  -0.076   0.015   0.009   0.005  -0.005
  0.003  -0.321   0.069   0.016  -0.017  -0.077  -0.014   0.018   0.048   0.053  -0.022   0.089   0.098   0.011   0.012  -0.004
  0.000  -0.007   0.179  -0.003   0.017  -0.125  -0.005  -0.010  -0.013  -0.004  -0.006  -0.130   0.007  -0.003   0.000  -0.000
 -0.002  -0.023   0.023  -0.327  -0.041  -0.017   0.211   0.045   0.176  -0.076   0.002  -0.052   0.004   0.034  -0.013   0.000
  0.004  -0.011   0.016   0.009   0.178  -0.009  -0.017  -0.121   0.002  -0.129  -0.004   0.019  -0.000  -0.000  -0.026  -0.001
  0.002   0.003   0.020  -0.007  -0.005  -0.002   0.007  -0.001   0.086   0.012   0.004  -0.004  -0.012   0.018   0.002   0.001
 -0.003  -0.054  -0.029  -0.031  -0.253   0.022   0.032   0.169  -0.061   0.216   0.031  -0.034   0.022  -0.013   0.043   0.006
  0.002  -0.069  -0.306   0.004   0.058   0.184  -0.010  -0.028  -0.047  -0.024   0.029   0.086  -0.014  -0.010  -0.005   0.006
 -0.005   0.357  -0.095  -0.019   0.023   0.087   0.015  -0.020  -0.049  -0.057   0.025  -0.095  -0.110  -0.012  -0.013   0.005
 -0.000   0.006  -0.228   0.002  -0.020   0.142   0.006   0.011   0.014   0.005   0.008   0.144  -0.008   0.003  -0.000   0.001
  0.002   0.025  -0.032   0.412   0.058   0.020  -0.240  -0.052  -0.197   0.086  -0.002   0.058  -0.005  -0.038   0.015  -0.001
 -0.004   0.010  -0.019  -0.014  -0.227   0.011   0.020   0.137  -0.003   0.144   0.005  -0.020   0.000   0.000   0.028   0.001
 -0.002  -0.004  -0.021   0.010   0.006   0.003  -0.008   0.000  -0.095  -0.013  -0.005   0.004   0.015  -0.019  -0.002  -0.001
  0.003   0.061   0.037   0.044   0.320  -0.025  -0.036  -0.192   0.066  -0.239  -0.034   0.037  -0.023   0.014  -0.047  -0.006
 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  -0.000  -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   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   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   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.001  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   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
 -0.000   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  -0.000  -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  -0.001   0.001  -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     -32.56     11.00
 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     0.989
 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        2.034   5.847   0.964   0.793   9.638
    2        2.033   5.841   0.978   0.794   9.646
    3        2.034   5.843   0.972   0.801   9.650
    4        2.033   5.845   0.971   0.793   9.643
    5        2.033   5.848   0.961   0.788   9.630
    6        2.031   5.843   0.945   0.779   9.598
    7        2.033   5.846   0.955   0.790   9.624
    8        2.034   5.847   0.973   0.795   9.650
    9        2.074   5.785   0.763   1.176   9.799
   10        2.031   5.844   0.937   0.777   9.589
   11        2.031   5.842   0.938   0.781   9.592
   12        2.031   5.842   0.941   0.789   9.604
   13        2.033   5.844   0.969   0.789   9.635
   14        2.031   5.845   0.946   0.782   9.604
   15        2.035   5.847   0.972   0.800   9.655
   16        2.033   5.844   0.962   0.795   9.634
   17        2.061   5.805   0.880   1.028   9.774
   18        2.036   5.846   0.982   0.815   9.680
   19        2.033   5.848   0.965   0.791   9.637
   20        2.042   5.824   1.012   0.829   9.708
   21        2.043   5.828   1.038   0.834   9.742
   22        2.035   5.848   0.978   0.799   9.660
   23        2.033   5.846   0.958   0.791   9.626
   24        2.033   5.846   0.961   0.787   9.627
   25        2.033   5.844   0.960   0.793   9.630
   26        2.035   5.850   0.977   0.798   9.660
   27        2.033   5.845   0.971   0.791   9.640
   28        2.033   5.846   0.962   0.793   9.635
   29        2.035   5.850   0.975   0.798   9.658
   30        2.034   5.845   0.971   0.796   9.646
   31        2.035   5.849   0.983   0.798   9.666
   32        2.032   5.843   0.951   0.794   9.620
   33        1.577   3.502   0.000   0.000   5.079
   34        1.576   3.508   0.000   0.000   5.085
   35        1.578   3.513   0.000   0.000   5.090
   36        1.578   3.508   0.000   0.000   5.086
   37        1.577   3.509   0.000   0.000   5.085
   38        1.578   3.510   0.000   0.000   5.088
   39        1.578   3.503   0.000   0.000   5.081
   40        1.577   3.509   0.000   0.000   5.086
   41        1.576   3.508   0.000   0.000   5.084
   42        1.577   3.513   0.000   0.000   5.090
   43        1.577   3.511   0.000   0.000   5.088
   44        1.579   3.519   0.000   0.000   5.098
   45        1.578   3.512   0.000   0.000   5.090
   46        1.580   3.505   0.000   0.000   5.086
   47        1.580   3.523   0.000   0.000   5.103
   48        1.580   3.514   0.000   0.000   5.094
   49        1.579   3.515   0.000   0.000   5.095
   50        1.576   3.495   0.000   0.000   5.071
   51        1.579   3.508   0.000   0.000   5.087
   52        1.582   3.514   0.000   0.000   5.096
   53        1.580   3.522   0.000   0.000   5.102
   54        1.578   3.500   0.000   0.000   5.078
   55        1.577   3.502   0.000   0.000   5.079
   56        1.581   3.517   0.000   0.000   5.098
   57        1.579   3.508   0.000   0.000   5.086
   58        1.578   3.518   0.000   0.000   5.097
   59        1.576   3.507   0.000   0.000   5.083
   60        1.577   3.508   0.000   0.000   5.085
   61        1.579   3.511   0.000   0.000   5.089
   62        1.578   3.509   0.000   0.000   5.087
   63        1.579   3.520   0.000   0.000   5.099
   64        1.578   3.517   0.000   0.000   5.095
   65        1.578   3.502   0.000   0.000   5.080
   66        1.580   3.517   0.000   0.000   5.097
   67        1.577   3.504   0.000   0.000   5.081
   68        1.574   3.503   0.000   0.000   5.077
   69        1.575   3.496   0.000   0.000   5.072
   70        1.577   3.505   0.000   0.000   5.082
   71        1.576   3.503   0.000   0.000   5.079
   72        1.575   3.478   0.000   0.000   5.054
   73        1.577   3.502   0.000   0.000   5.079
   74        1.578   3.515   0.000   0.000   5.092
   75        1.578   3.508   0.000   0.000   5.087
   76        1.579   3.515   0.000   0.000   5.094
   77        1.579   3.524   0.000   0.000   5.103
   78        1.577   3.507   0.000   0.000   5.084
   79        1.576   3.496   0.000   0.000   5.072
   80        1.579   3.501   0.000   0.000   5.080
   81        1.581   3.518   0.000   0.000   5.099
   82        1.581   3.529   0.000   0.000   5.110
   83        1.577   3.495   0.000   0.000   5.071
   84        1.579   3.517   0.000   0.000   5.096
   85        1.577   3.509   0.000   0.000   5.087
   86        1.578   3.504   0.000   0.000   5.082
   87        1.578   3.506   0.000   0.000   5.084
   88        1.577   3.511   0.000   0.000   5.088
   89        1.581   3.524   0.000   0.000   5.105
   90        1.581   3.519   0.000   0.000   5.100
   91        1.578   3.510   0.000   0.000   5.089
   92        1.577   3.509   0.000   0.000   5.087
   93        1.580   3.514   0.000   0.000   5.093
   94        1.576   3.504   0.000   0.000   5.079
   95        1.579   3.515   0.000   0.000   5.094
--------------------------------------------------
tot        164.568 408.020  30.672  26.058 629.318



 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   0.001   0.001
    3       -0.000  -0.000   0.000   0.004   0.004
    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       -0.004  -0.009   0.022   0.886   0.895
   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   0.000   0.000
   13       -0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000  -0.003  -0.003
   15        0.000   0.000  -0.000  -0.002  -0.002
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17       -0.000   0.005  -0.040  -0.629  -0.665
   18       -0.000   0.000  -0.000  -0.000  -0.001
   19        0.000   0.000  -0.000   0.000   0.000
   20       -0.001  -0.000  -0.012  -0.099  -0.111
   21       -0.000  -0.001  -0.006  -0.030  -0.037
   22        0.000   0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000  -0.001
   24       -0.000   0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000  -0.002  -0.002
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28       -0.000   0.000  -0.000  -0.002  -0.002
   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  -0.000  -0.000  -0.000
   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   0.001   0.000   0.000   0.001
   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   0.001   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   0.000   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  -0.002   0.000   0.000  -0.002
   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   0.000   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   0.001   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   0.004   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.011   0.000   0.000  -0.012
   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  -0.003   0.000   0.000  -0.003
   72       -0.000  -0.003   0.000   0.000  -0.003
   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   0.017   0.000   0.000   0.018
   78       -0.000  -0.000   0.000   0.000  -0.000
   79        0.000   0.008   0.000   0.000   0.008
   80        0.000   0.005   0.000   0.000   0.005
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.004   0.000   0.000   0.005
   83        0.000   0.004   0.000   0.000   0.004
   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   0.000   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   0.026  -0.036   0.126   0.111

    CHARGE:  cpu time      0.0757: real time      0.0757
    FORLOC:  cpu time      0.0175: real time      0.0176
    FORHF :  cpu time     55.1334: real time     55.1639
    FORNL :  cpu time      0.6513: real time      0.6527
    STRESS:  cpu time      1.9615: real time      1.9635
    FORCOR:  cpu time      0.2739: real time      0.2743
    FORHAR:  cpu time      0.0276: real time      0.0278
    MIXING:  cpu time      0.0008: real time      0.0009
    OFIELD:  cpu time      0.0014: real time      0.0016

  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  -18212.75896-18345.58761-18369.72525   -54.25006    -6.65077   -54.50561
  Hartree  3685.10571  3609.48787  3598.54572   -37.96146   -11.47096   -31.61286
  E(xc)   -2771.08566 -2771.32954 -2771.40540     0.02824     0.01116    -0.05028
  Local   -1703.59134 -1498.57817 -1463.18989    93.39717    20.45922    84.67616
  n-local   719.22995   722.19157   723.32795    -0.56024     0.16184     0.26312
  augment  -576.10326  -574.97861  -574.89239    -1.79969    -0.71219     0.19268
  Kinetic 15529.18783 15529.57822 15524.99229    -0.31504    -1.43719     0.36832
  Fock     -980.91826  -980.39461  -980.02917     3.94907     1.13758     0.20144
  -------------------------------------------------------------------------------------
  Total      49.23811    50.56122    47.79595     2.48799     1.49869    -0.46703
  in kB      63.83335    65.54866    61.96370     3.22549     1.94293    -0.60547
  external pressure =       63.78 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
 -----------------------------------------------------------------------------------------------
   -.795E+01 -.401E+02 -.279E+02   0.756E+01 0.396E+02 0.279E+02   0.154E+00 0.236E+00 -.157E-01   0.142E-02 0.261E-02 0.130E-02
   0.174E+02 -.750E+00 -.372E+02   -.183E+02 0.184E+01 0.379E+02   0.353E+00 -.503E+00 -.390E+00   -.296E-02 -.200E-02 0.411E-03
   0.211E+02 -.217E+02 0.417E+01   -.218E+02 0.222E+02 -.405E+01   0.613E+00 -.783E+00 0.184E+00   -.385E-02 0.260E-02 0.121E-02
   0.883E+01 -.109E+02 -.388E+02   -.900E+01 0.115E+02 0.392E+02   -.135E-02 -.686E+00 0.647E+00   -.122E-02 0.129E-02 -.858E-03
   -.440E+02 -.407E+02 -.389E+02   0.445E+02 0.409E+02 0.401E+02   0.365E+00 0.236E+00 -.405E+00   0.339E-02 -.381E-02 -.190E-02
   0.258E+02 0.243E+02 -.661E+02   -.253E+02 -.255E+02 0.674E+02   -.358E+00 0.113E+01 -.883E+00   0.320E-02 -.276E-02 -.127E-02
   0.376E+02 0.286E+02 -.107E+02   -.374E+02 -.286E+02 0.120E+02   -.283E+00 -.262E+00 -.726E+00   -.203E-02 0.179E-02 -.657E-03
   -.466E+02 -.634E+02 -.125E+01   0.467E+02 0.635E+02 0.114E+01   0.570E+00 0.567E+00 -.170E+00   0.383E-02 0.417E-02 0.252E-02
   0.309E+02 -.196E+03 -.183E+03   -.320E+02 0.196E+03 0.182E+03   0.178E+01 0.177E+01 0.165E+01   0.382E-02 -.731E-02 0.810E-02
   0.638E+02 0.333E+02 0.632E+01   -.644E+02 -.343E+02 -.532E+01   0.397E+00 0.765E+00 -.793E+00   -.465E-02 -.240E-02 0.253E-02
   0.363E+02 -.647E+02 0.291E+02   -.355E+02 0.654E+02 -.300E+02   -.774E+00 -.311E+00 0.598E+00   -.196E-03 0.390E-02 -.142E-02
   0.710E+02 -.360E+02 0.384E+02   -.721E+02 0.374E+02 -.398E+02   0.630E+00 -.453E+00 0.863E+00   -.442E-02 -.545E-03 -.557E-03
   0.155E+02 -.111E+02 -.220E+02   -.160E+02 0.112E+02 0.217E+02   0.382E+00 -.594E+00 0.625E+00   -.177E-02 0.131E-02 -.128E-02
   0.529E+01 0.227E+02 -.226E+02   -.534E+01 -.227E+02 0.232E+02   -.561E-01 0.241E-02 -.264E+00   -.411E-02 -.142E-02 -.395E-02
   -.102E+02 0.306E+02 -.465E+02   0.111E+02 -.307E+02 0.462E+02   -.631E+00 -.262E+00 0.784E+00   0.216E-02 0.433E-02 -.343E-02
   -.350E+02 -.246E+02 -.412E+00   0.348E+02 0.254E+02 0.892E+00   0.256E+00 0.413E-02 -.689E+00   -.245E-02 -.430E-02 0.248E-02
   -.158E+03 0.144E+03 -.167E+03   0.159E+03 -.144E+03 0.167E+03   0.283E+00 -.311E+00 0.150E+01   0.126E-01 -.620E-02 0.609E-02
   0.264E+02 0.603E+02 0.216E+02   -.259E+02 -.608E+02 -.214E+02   -.526E+00 -.274E+00 -.832E+00   0.322E-02 0.248E-02 0.315E-02
   0.417E+01 -.148E+02 0.119E+02   -.416E+01 0.142E+02 -.122E+02   -.114E+00 0.398E+00 -.316E-01   -.299E-03 0.196E-02 0.776E-03
   -.163E+03 -.130E+03 0.161E+03   0.161E+03 0.129E+03 -.159E+03   0.145E+01 0.606E+00 -.145E+01   0.779E-02 0.825E-03 -.193E-02
   0.860E+02 0.178E+03 0.159E+03   -.842E+02 -.176E+03 -.158E+03   -.573E+00 -.249E+01 -.136E+01   -.169E-02 -.620E-02 -.224E-02
   -.309E+01 0.304E+02 0.262E+02   0.324E+01 -.305E+02 -.265E+02   -.897E-01 -.533E+00 -.201E+00   -.264E-02 0.779E-03 0.622E-03
   -.387E+02 -.227E+02 0.814E+01   0.386E+02 0.223E+02 -.838E+01   0.488E+00 0.425E+00 0.247E+00   0.181E-02 0.215E-02 -.228E-02
   0.257E+02 -.306E+02 0.382E+02   -.252E+02 0.309E+02 -.379E+02   -.638E+00 0.950E-01 0.194E+00   -.119E-03 -.253E-03 -.376E-02
   0.327E+02 0.383E+02 0.404E+02   -.324E+02 -.375E+02 -.389E+02   -.549E+00 -.861E+00 -.136E+01   -.245E-02 -.133E-02 -.216E-02
   -.387E+01 0.411E+02 0.230E+01   0.296E+01 -.413E+02 -.215E+01   0.203E+00 -.619E+00 -.101E-01   -.370E-02 0.450E-02 0.173E-02
   -.555E+02 0.144E+02 0.389E+02   0.542E+02 -.151E+02 -.400E+02   0.760E+00 0.497E+00 0.425E+00   -.211E-02 -.204E-02 0.335E-02
   -.134E+02 0.321E+02 0.299E+02   0.137E+02 -.331E+02 -.309E+02   -.316E+00 0.638E+00 0.594E+00   0.316E-02 0.210E-02 0.246E-02
   -.352E+01 -.255E+02 0.700E+01   0.296E+01 0.261E+02 -.675E+01   0.421E+00 -.287E+00 0.533E-01   -.323E-03 -.147E-02 -.210E-02
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 -----------------------------------------------------------------------------------------------
   -.110E+02 0.262E+01 0.814E+01   0.888E-14 -.359E-12 -.158E-12   0.911E+01 -.188E+01 -.459E+01   0.351E-02 -.882E-03 -.721E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.40097      0.07221     -0.00500        -0.185350     -0.131636     -0.025693
      8.04649      2.76122     -0.05334        -0.518070      0.473925      0.156829
      8.09404      0.06332      2.54233         0.182561     -0.507166      0.285114
      0.02538      0.09513     10.55375        -0.204120     -0.373737      1.241430
      2.62157      2.69279     -0.07686         1.003080      0.451326      0.651413
      5.37950      5.32583      0.02174         0.063782      0.323364      0.202166
      8.07930      8.12172     10.69774        -0.169621     -0.357711      0.305677
      2.63728     -0.09588      2.67463         0.834907      0.839295     -0.335342
      5.20110      2.51774      2.68606         1.813768      1.201904     -0.183172
      8.07100      5.41948      2.69186        -0.080502     -0.010605     -0.015830
      5.41746     10.62261      5.35239        -0.265283      0.282548     -0.091808
      8.05522      2.70355      5.27998        -0.201924      0.809923     -0.327828
      8.03918      0.09938      7.93855        -0.067852     -0.654318      0.581187
      0.00369      5.40705      0.03429        -0.131251      0.086270      0.270496
      2.76980      8.09387      0.03277         0.019524     -0.389578      0.708630
      0.03680      2.67193      2.67321         0.173072      0.800943     -0.445949
      2.58568      5.40550      2.64001         0.587769     -0.077451      0.568241
      5.41268      8.04768      2.71300        -0.176025     -0.899013     -0.874616
     -0.00692      0.04871      5.32868        -0.138056     -0.130931     -0.352219
      2.61562      2.63809      5.46288        -0.265114     -0.053073     -0.369001
      5.36900      5.51334      5.50451         1.082546     -0.256790     -0.487950
      8.08678      8.11653      5.35826         0.048220     -0.807198     -0.528030
      2.68356      0.03829      8.05483         0.575132      0.124095      0.076871
      5.37361      2.70426      7.97343        -0.260385      0.473002      0.618407
      8.05135      5.44562      8.05902        -0.320847     -0.357372     -0.286890
      0.02520      8.15775      2.65311        -0.671991     -0.981266      0.148642
     -0.00404      5.45898      5.38369        -0.403830     -0.045122     -0.549377
      2.66709      8.09402      5.41460        -0.065467     -0.152868     -0.295425
     -0.03634      2.80574      7.96479        -0.011505      0.212432      0.327998
      2.64566      5.48182      8.09866         0.255873     -0.805040      0.382959
      5.35637      8.10923      8.12945         0.579325     -0.164677     -0.034390
      0.02367      8.10108      8.09648        -0.396231      0.063510     -0.185730
      9.44503      4.19716      4.09822        -0.104952     -0.805016     -0.216630
      1.29590      6.82148      4.10931         0.249999     -0.415694     -0.066313
      1.31825      4.21330      6.71644         0.043156     -0.519065      0.219531
      6.64903      6.64277      3.98064         0.365230      0.020889      0.126221
      9.44280      9.44803      3.96772        -0.319694      0.573727      0.167940
      1.39052      1.27518      3.97305        -0.367107      0.298217      0.010350
      6.60126      3.99409      6.61258         0.642767      0.410129      0.679976
      9.38176      6.76349      6.68265         0.241188      0.262800      0.432386
      1.28454      9.55776      6.73624         0.154485     -0.321240      0.022804
      9.34333      4.04646      9.38847         0.183476      0.084095      0.203010
      1.35446      6.78838      9.51224        -0.195294      0.098236     -0.709042
      1.41440      3.96499      1.35251        -0.592005     -0.019125     -0.322941
      4.03506      9.27876      3.96537        -0.242866      0.397969      0.590144
      6.93739      1.02452      4.07000        -1.283120      1.118399      0.016063
      4.00770      6.76468      6.94377         0.109483     -0.155224     -0.541239
      6.71071      9.32874      6.72087        -0.363252      1.067439     -0.338891
      9.42917      1.42645      6.54426        -0.407527      0.084406      0.107088
      3.97232      4.08398      9.22900         0.013320     -0.056758      0.176684
      6.70166      6.71080      9.25515         0.009043      0.453381      0.663114
      9.48917      9.33767      9.38661        -0.097154      0.664738     -0.488396
      1.34225      1.46503      9.22916         0.198765     -0.439721      0.352278
      6.84582      4.15124      1.23299        -0.158842     -0.226874      0.145766
      9.43617      6.86754      1.31996        -0.187054     -0.447892     -0.118514
      1.39748      9.33859      1.33871         0.126004      0.316562     -0.025019
      4.01608      1.34845      6.80382        -0.126159     -0.180663     -0.131136
      4.11037      9.43399      9.43360        -0.359567      0.153279     -0.490691
      6.72602      1.46156      9.31298         0.382278     -0.388915      0.056168
      4.05193      6.65878      1.52680         0.232615      0.513378     -0.527248
      6.79719      9.47988      1.23546        -0.042683      0.077382      0.633223
      9.32984      1.48982      1.15426         0.269649     -0.583358      0.227168
      3.88105      1.32637      1.40178        -0.133844     -0.769831     -0.324276
      6.61390      1.44757      1.33245         0.482013     -0.519989     -0.235120
      9.52523      4.13482      1.44898        -0.349232     -0.041974     -0.559624
      9.44279      1.43847      3.86225         0.154538     -0.082346      0.245284
      1.29843      1.30213      1.17465        -0.370606     -0.074425      0.451371
      4.05690      3.94590      1.21611        -0.036542      0.425682      0.591664
      6.70431      6.79910      1.26058         0.264448     -0.030736      0.055173
      9.47641      9.51265      1.23821        -0.161436      0.266148      0.294546
      3.99563      1.15914      4.17026         0.370815      1.002935     -0.162094
      6.83856      4.01651      4.01221        -1.194881     -0.547026     -0.054344
      9.38390      6.82582      3.99006        -0.118243     -0.116097      0.188942
      6.69065      1.32635      6.62081         0.078890     -0.053178      0.252657
      9.35625      4.12895      6.74004        -0.101591     -0.370755     -0.120315
      9.46447      1.32334      9.15282        -0.394480      0.167074      0.617657
      1.37129      6.66551      1.39631        -0.415744      0.399727     -0.316655
      4.14074      9.40486      1.31421        -0.457396     -0.096891      0.199165
      1.31861      3.90193      4.10200         0.932148      0.511036     -0.156637
      4.01998      6.68582      4.30006        -0.307879     -0.607578     -0.592507
      6.73671      9.20786      3.98286        -0.048900      0.983525      0.230162
      1.32184      1.47305      6.66724         0.118987     -0.182070     -0.149898
      3.97498      4.05584      6.53903        -0.101514     -0.003570     -0.576221
      6.69173      6.81319      6.63935        -0.012753     -0.725393      0.296105
      9.32631      9.47843      6.70587         0.514360     -0.015835     -0.191234
      4.08622      1.40550      9.49153        -0.484144     -0.196421     -0.624960
      6.67020      4.07468      9.33787         0.086868     -0.039476     -0.166616
      9.35531      6.71845      9.40392         0.466635     -0.106152     -0.327786
      1.31668      9.43712      4.02270         0.410210     -0.210705      0.305792
      1.33911      6.89220      6.79585         0.016344     -0.368643      0.005601
      3.97578      9.37502      6.73227         0.251021      0.425733     -0.204296
      1.27347      4.12449      9.38099         0.019579     -0.082785      0.061366
      4.04697      6.75956      9.58056        -0.095488      0.014424     -0.472717
      6.77507      9.50376      9.35155        -0.012127     -0.139073     -0.067948
      1.47219      9.46168      9.42888        -0.430374      0.162201     -0.482900
 -----------------------------------------------------------------------------------
    total drift:                                0.062934      0.055044      0.116213


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1017.49804309 eV

  energy  without entropy=    -1017.49804309  energy(sigma->0) =    -1017.49804309

 d Force = 0.3517938E+01[ 0.125E+01, 0.578E+01]  d Energy = 0.3498685E+01 0.193E-01
 d Force = 0.1059625E+03[ 0.647E+02, 0.147E+03]  d Ewald  = 0.1058979E+03 0.646E-01


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


    POTLOK:  cpu time      3.9605: real time      3.9624


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


 Conjugate gradient step on ions:
 trial-energy change:   -3.498685  1 .order   -3.517938   -5.782652   -1.253225
  (g-gl).g = 0.535E+01      g.g   = 0.739E+01  gl.gl    = 0.248E+02
 g(Force)  = 0.739E+01   g(Stress)= 0.000E+00 ortho     =-0.305E-02
 gamma     =   0.21568
 trial     =   0.78258
 opt step  =   1.00645  (harmonic =   0.99910) maximal distance =0.12046756
 next E    = -1017.676846   (d E  =  -3.67749)


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


    WAVPRE:  cpu time      0.0354: real time      0.1265
    FEWALD:  cpu time      0.0059: real time      0.0059

 real space projection operators:
  total allocation   :      64572.94 KBytes
  max/ min on nodes  :       4803.75       3686.00

    ORTHCH:  cpu time      0.2132: real time      0.2132
     LOOP+:  cpu time   1317.6811: real time   1319.0934


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      0.2699: real time      0.2705
    SETDIJ:  cpu time      3.6917: real time      3.6936
     EDDAV:  cpu time     26.2374: real time     26.2562
       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     30.2785: real time     30.2997

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.1499321E+01  (-0.9116038E+01)
 number of electron     762.0000020 magnetization       0.0000000
 augmentation part      -16.4379585 magnetization       0.1331447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10878.73408149
  -exchange      EXHF   =      2070.12500515
  -V(xc)+E(xc)   XCENC  =      1529.23541794
  PAW double counting   =     61415.73434932   -60806.98767117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.67215416
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.99865615 eV

  energy without entropy =    -1015.99865615  energy(sigma->0) =    -1015.99865615
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2770: real time      0.2949
    SETDIJ:  cpu time      3.7185: real time      3.7198
     EDDAV:  cpu time     27.3571: real time     27.3774
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0761: real time      0.0762
    MIXING:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4308: real time     31.4704

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.1560918E+01  (-0.7694483E+00)
 number of electron     762.0000015 magnetization       0.0000000
 augmentation part      -16.4088355 magnetization       0.1272981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.18236560
  -exchange      EXHF   =      2070.05764651
  -V(xc)+E(xc)   XCENC  =      1529.13278583
  PAW double counting   =     61422.66955673   -60813.82854258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.70913342
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.55957428 eV

  energy without entropy =    -1017.55957428  energy(sigma->0) =    -1017.55957428
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2807: real time      0.2956
    SETDIJ:  cpu time      3.7354: real time      3.7373
     EDDAV:  cpu time     27.9299: real time     27.9488
       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     32.0256: real time     32.0613

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.1199061E+00  (-0.7726713E-01)
 number of electron     762.0000012 magnetization       0.0000000
 augmentation part      -16.3765640 magnetization       0.1147881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.79098053
  -exchange      EXHF   =      2070.46746364
  -V(xc)+E(xc)   XCENC  =      1529.20750689
  PAW double counting   =     61410.15052262   -60801.31298325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.70148797
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67948034 eV

  energy without entropy =    -1017.67948034  energy(sigma->0) =    -1017.67948034
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2954
    SETDIJ:  cpu time      3.7213: real time      3.7232
     EDDAV:  cpu time     27.8237: real time     27.8424
       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     31.9053: real time     31.9403

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.7342936E-02  (-0.1958286E-01)
 number of electron     762.0000010 magnetization       0.0000000
 augmentation part      -16.3785499 magnetization       0.1054035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.86956392
  -exchange      EXHF   =      2070.25028394
  -V(xc)+E(xc)   XCENC  =      1529.20645869
  PAW double counting   =     61398.56417386   -60789.80640073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.31756750
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67213741 eV

  energy without entropy =    -1017.67213741  energy(sigma->0) =    -1017.67213741
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2955
    SETDIJ:  cpu time      3.7197: real time      3.7217
     EDDAV:  cpu time     27.7568: real time     27.7769
       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     31.8358: real time     31.8726

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.3406367E-02  (-0.8216851E-02)
 number of electron     762.0000009 magnetization       0.0000000
 augmentation part      -16.3871755 magnetization       0.1025890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.83322788
  -exchange      EXHF   =      2070.22825230
  -V(xc)+E(xc)   XCENC  =      1529.20082000
  PAW double counting   =     61391.73204939   -60783.01297463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.29094121
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67554377 eV

  energy without entropy =    -1017.67554377  energy(sigma->0) =    -1017.67554377
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2970: real time      0.2974
    SETDIJ:  cpu time      3.7196: real time      3.7217
     EDDAV:  cpu time     28.1724: real time     28.1918
       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     32.2682: real time     32.2902

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.8391117E-03  (-0.2848874E-02)
 number of electron     762.0000008 magnetization       0.0000000
 augmentation part      -16.3864708 magnetization       0.1023088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.91514726
  -exchange      EXHF   =      2070.26513102
  -V(xc)+E(xc)   XCENC  =      1529.20979449
  PAW double counting   =     61386.57962096   -60777.85552496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.26073540
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67638289 eV

  energy without entropy =    -1017.67638289  energy(sigma->0) =    -1017.67638289
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2961
    SETDIJ:  cpu time      3.7189: real time      3.7208
     EDDAV:  cpu time     28.2293: real time     28.2482
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0762: real time      0.0763
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.3071: real time     32.3433

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.9625122E-03  (-0.1321553E-02)
 number of electron     762.0000008 magnetization       0.0000000
 augmentation part      -16.3883068 magnetization       0.1019641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.77067583
  -exchange      EXHF   =      2070.21544785
  -V(xc)+E(xc)   XCENC  =      1529.20564588
  PAW double counting   =     61383.44753019   -60774.72725033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.34852143
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67734540 eV

  energy without entropy =    -1017.67734540  energy(sigma->0) =    -1017.67734540
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2941
    SETDIJ:  cpu time      3.7227: real time      3.7240
     EDDAV:  cpu time     28.2978: real time     28.3160
       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     32.3780: real time     32.4136

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.4493640E-03  (-0.5275103E-03)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3856390 magnetization       0.1002053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.74354205
  -exchange      EXHF   =      2070.23835563
  -V(xc)+E(xc)   XCENC  =      1529.20906903
  PAW double counting   =     61381.33115160   -60772.61021336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.40309388
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67779476 eV

  energy without entropy =    -1017.67779476  energy(sigma->0) =    -1017.67779476
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2980
    SETDIJ:  cpu time      3.7544: real time      3.7562
     EDDAV:  cpu time     28.2334: real time     28.2528
       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     32.3454: real time     32.3855

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) :-0.3178101E-03  (-0.2752162E-03)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3836999 magnetization       0.0982751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.72157587
  -exchange      EXHF   =      2070.23116865
  -V(xc)+E(xc)   XCENC  =      1529.20916306
  PAW double counting   =     61379.97458112   -60771.26251230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.40941549
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67811257 eV

  energy without entropy =    -1017.67811257  energy(sigma->0) =    -1017.67811257
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2961
    SETDIJ:  cpu time      3.7237: real time      3.7255
     EDDAV:  cpu time     28.0478: real time     28.0667
       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     32.1283: real time     32.1666

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.2007938E-03  (-0.1646667E-03)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3825433 magnetization       0.0965637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.76203336
  -exchange      EXHF   =      2070.24211139
  -V(xc)+E(xc)   XCENC  =      1529.21119612
  PAW double counting   =     61379.19524247   -60770.49348030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.37182794
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67831337 eV

  energy without entropy =    -1017.67831337  energy(sigma->0) =    -1017.67831337
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2960
    SETDIJ:  cpu time      3.7177: real time      3.7191
     EDDAV:  cpu time     27.7999: real time     27.8188
       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     31.8916: real time     31.9126

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.1640464E-03  (-0.1171015E-03)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3826734 magnetization       0.0957951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.79425627
  -exchange      EXHF   =      2070.23836109
  -V(xc)+E(xc)   XCENC  =      1529.21141051
  PAW double counting   =     61378.72278818   -60770.02937030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.32788888
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67847741 eV

  energy without entropy =    -1017.67847741  energy(sigma->0) =    -1017.67847741
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2969
    SETDIJ:  cpu time      3.7133: real time      3.7153
     EDDAV:  cpu time     27.8799: real time     27.8997
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.9515: real time     31.9911

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1455176E-03  (-0.8613888E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3829487 magnetization       0.0952954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.81847122
  -exchange      EXHF   =      2070.23795406
  -V(xc)+E(xc)   XCENC  =      1529.21170151
  PAW double counting   =     61378.45497843   -60769.76559857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.29966540
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67862293 eV

  energy without entropy =    -1017.67862293  energy(sigma->0) =    -1017.67862293
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2952
    SETDIJ:  cpu time      3.7194: real time      3.7214
     EDDAV:  cpu time     27.9109: real time     27.9287
       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     32.0038: real time     32.0238

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) :-0.1262151E-03  (-0.7092365E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3831307 magnetization       0.0947832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.83271717
  -exchange      EXHF   =      2070.23715966
  -V(xc)+E(xc)   XCENC  =      1529.21219614
  PAW double counting   =     61378.24611588   -60769.55803641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.28394550
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67874915 eV

  energy without entropy =    -1017.67874915  energy(sigma->0) =    -1017.67874915
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2787: real time      0.2956
    SETDIJ:  cpu time      3.7237: real time      3.7257
     EDDAV:  cpu time     27.6717: real time     27.6929
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7554: real time     31.7955

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.1160741E-03  (-0.6201402E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3828152 magnetization       0.0939925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.83490298
  -exchange      EXHF   =      2070.23688860
  -V(xc)+E(xc)   XCENC  =      1529.21253812
  PAW double counting   =     61378.13177707   -60769.44445929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.28118500
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67886522 eV

  energy without entropy =    -1017.67886522  energy(sigma->0) =    -1017.67886522
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2937
    SETDIJ:  cpu time      3.7210: real time      3.7228
     EDDAV:  cpu time     27.4771: real time     27.4954
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0760: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5580: real time     31.5912

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.1073140E-03  (-0.5754371E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3824216 magnetization       0.0932082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.84145058
  -exchange      EXHF   =      2070.23773747
  -V(xc)+E(xc)   XCENC  =      1529.21280937
  PAW double counting   =     61378.07518429   -60769.38929233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.27443901
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67897253 eV

  energy without entropy =    -1017.67897253  energy(sigma->0) =    -1017.67897253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2941
    SETDIJ:  cpu time      3.7216: real time      3.7234
     EDDAV:  cpu time     27.3397: real time     27.3583
       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     31.4197: real time     31.4557

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.9840813E-04  (-0.5439429E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3821011 magnetization       0.0926238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.85105850
  -exchange      EXHF   =      2070.23825620
  -V(xc)+E(xc)   XCENC  =      1529.21296864
  PAW double counting   =     61378.06645737   -60769.38246565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.26370727
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67907094 eV

  energy without entropy =    -1017.67907094  energy(sigma->0) =    -1017.67907094
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2940
    SETDIJ:  cpu time      3.7143: real time      3.7163
     EDDAV:  cpu time     26.9549: real time     26.9732
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0760: real time      0.0760
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0267: real time     31.0617

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.9275524E-04  (-0.4934574E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3819099 magnetization       0.0921917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.86218047
  -exchange      EXHF   =      2070.23789180
  -V(xc)+E(xc)   XCENC  =      1529.21302781
  PAW double counting   =     61378.06499008   -60769.38263266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.25073851
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67916370 eV

  energy without entropy =    -1017.67916370  energy(sigma->0) =    -1017.67916370
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2963: real time      0.2967
    SETDIJ:  cpu time      3.7211: real time      3.7230
     EDDAV:  cpu time     26.6637: real time     26.6823
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0907: real time      0.0907
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7741: real time     30.7949

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.8636785E-04  (-0.4479776E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3817963 magnetization       0.0917735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.87195756
  -exchange      EXHF   =      2070.23798869
  -V(xc)+E(xc)   XCENC  =      1529.21326283
  PAW double counting   =     61378.07096851   -60769.38977960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.24021119
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67925006 eV

  energy without entropy =    -1017.67925006  energy(sigma->0) =    -1017.67925006
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2954
    SETDIJ:  cpu time      3.7207: real time      3.7225
     EDDAV:  cpu time     26.5663: real time     26.5854
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6469: real time     30.6826

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.8052413E-04  (-0.4175631E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3815772 magnetization       0.0912859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.88032165
  -exchange      EXHF   =      2070.23847808
  -V(xc)+E(xc)   XCENC  =      1529.21360511
  PAW double counting   =     61378.08009067   -60769.39988311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.23177794
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67933059 eV

  energy without entropy =    -1017.67933059  energy(sigma->0) =    -1017.67933059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2945
    SETDIJ:  cpu time      3.7207: real time      3.7225
     EDDAV:  cpu time     26.6261: real time     26.6436
       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     30.7046: real time     30.7397

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.7539594E-04  (-0.3940882E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3813281 magnetization       0.0908073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.88793888
  -exchange      EXHF   =      2070.23861827
  -V(xc)+E(xc)   XCENC  =      1529.21381577
  PAW double counting   =     61378.09203936   -60769.41298323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.22343554
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67940598 eV

  energy without entropy =    -1017.67940598  energy(sigma->0) =    -1017.67940598
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2946
    SETDIJ:  cpu time      3.7222: real time      3.7234
     EDDAV:  cpu time     26.7611: real time     26.7790
       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      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8398: real time     30.8756

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.7062267E-04  (-0.3715345E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3810990 magnetization       0.0903972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.89599765
  -exchange      EXHF   =      2070.23878927
  -V(xc)+E(xc)   XCENC  =      1529.21396820
  PAW double counting   =     61378.11099944   -60769.43321420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.21449993
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67947661 eV

  energy without entropy =    -1017.67947661  energy(sigma->0) =    -1017.67947661
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2957
    SETDIJ:  cpu time      3.7205: real time      3.7223
     EDDAV:  cpu time     26.5272: real time     26.5462
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0966: real time      0.0966
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6249: real time     30.6629

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.6641566E-04  (-0.3463356E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3809152 magnetization       0.0900319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.90407401
  -exchange      EXHF   =      2070.23880576
  -V(xc)+E(xc)   XCENC  =      1529.21409151
  PAW double counting   =     61378.13113331   -60769.45453337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.20544447
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67954302 eV

  energy without entropy =    -1017.67954302  energy(sigma->0) =    -1017.67954302
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2949: real time      0.2950
    SETDIJ:  cpu time      3.7236: real time      3.7255
     EDDAV:  cpu time     26.4467: real time     26.4641
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.5435: real time     30.5628

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.6241409E-04  (-0.3231933E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3807579 magnetization       0.0897017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.91177732
  -exchange      EXHF   =      2070.23898906
  -V(xc)+E(xc)   XCENC  =      1529.21427571
  PAW double counting   =     61378.15179107   -60769.47622551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.19713670
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67960544 eV

  energy without entropy =    -1017.67960544  energy(sigma->0) =    -1017.67960544
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2959
    SETDIJ:  cpu time      3.7192: real time      3.7207
     EDDAV:  cpu time     26.3484: real time     26.3667
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0764: real time      0.0765
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.4242: real time     30.4617

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.5864835E-04  (-0.3035097E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3805857 magnetization       0.0893472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.91881563
  -exchange      EXHF   =      2070.23917948
  -V(xc)+E(xc)   XCENC  =      1529.21447797
  PAW double counting   =     61378.16980724   -60769.49520684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.18958457
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67966409 eV

  energy without entropy =    -1017.67966409  energy(sigma->0) =    -1017.67966409
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2955
    SETDIJ:  cpu time      3.7170: real time      3.7191
     EDDAV:  cpu time     26.4389: real time     26.4574
       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     30.5307: real time     30.5514

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.5519914E-04  (-0.2863211E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3804053 magnetization       0.0890089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.92550321
  -exchange      EXHF   =      2070.23933548
  -V(xc)+E(xc)   XCENC  =      1529.21464355
  PAW double counting   =     61378.18851630   -60769.51487010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.18231956
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67971928 eV

  energy without entropy =    -1017.67971928  energy(sigma->0) =    -1017.67971928
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2774: real time      0.2942
    SETDIJ:  cpu time      3.7206: real time      3.7220
     EDDAV:  cpu time     26.3792: real time     26.3974
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0765
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.4557: real time     30.4920

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.5203655E-04  (-0.2701193E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3802469 magnetization       0.0886986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.93193492
  -exchange      EXHF   =      2070.23941865
  -V(xc)+E(xc)   XCENC  =      1529.21478301
  PAW double counting   =     61378.20802108   -60769.53533847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.17519892
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67977132 eV

  energy without entropy =    -1017.67977132  energy(sigma->0) =    -1017.67977132
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2826: real time      0.2968
    SETDIJ:  cpu time      3.7175: real time      3.7195
     EDDAV:  cpu time     26.4787: real time     26.4956
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.5580: real time     30.5918

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) :-0.4912607E-04  (-0.2543632E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3801119 magnetization       0.0884152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.93805529
  -exchange      EXHF   =      2070.23948177
  -V(xc)+E(xc)   XCENC  =      1529.21490572
  PAW double counting   =     61378.22680095   -60769.55501032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.16842154
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67982045 eV

  energy without entropy =    -1017.67982045  energy(sigma->0) =    -1017.67982045
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2769: real time      0.2956
    SETDIJ:  cpu time      3.7218: real time      3.7238
     EDDAV:  cpu time     26.3578: real time     26.3750
       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     30.4355: real time     30.4733

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.4639465E-04  (-0.2394223E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3799818 magnetization       0.0881417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.94381626
  -exchange      EXHF   =      2070.23960111
  -V(xc)+E(xc)   XCENC  =      1529.21503767
  PAW double counting   =     61378.24408071   -60769.57309134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.16215699
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67986684 eV

  energy without entropy =    -1017.67986684  energy(sigma->0) =    -1017.67986684
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.7182: real time      3.7203
     EDDAV:  cpu time     26.1867: real time     26.2039
       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     30.2794: real time     30.2987

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.4385927E-04  (-0.2264203E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3798504 magnetization       0.0878823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.94932345
  -exchange      EXHF   =      2070.23975368
  -V(xc)+E(xc)   XCENC  =      1529.21517842
  PAW double counting   =     61378.26097659   -60769.59073791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.15623628
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67991070 eV

  energy without entropy =    -1017.67991070  energy(sigma->0) =    -1017.67991070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2938: real time      0.2944
    SETDIJ:  cpu time      3.7215: real time      3.7228
     EDDAV:  cpu time     26.2911: real time     26.3086
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.3873: real time     30.4068

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.4151196E-04  (-0.2142939E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3797328 magnetization       0.0876354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.95447132
  -exchange      EXHF   =      2070.23981231
  -V(xc)+E(xc)   XCENC  =      1529.21529359
  PAW double counting   =     61378.27704280   -60769.60753455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.15057331
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67995221 eV

  energy without entropy =    -1017.67995221  energy(sigma->0) =    -1017.67995221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2774: real time      0.2928
    SETDIJ:  cpu time      3.7284: real time      3.7304
     EDDAV:  cpu time     26.1594: real time     26.1774
       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     30.2438: real time     30.2791

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.3933492E-04  (-0.2028520E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3796234 magnetization       0.0874048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.95931005
  -exchange      EXHF   =      2070.23988826
  -V(xc)+E(xc)   XCENC  =      1529.21540067
  PAW double counting   =     61378.29224108   -60769.62341512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.14527464
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.67999155 eV

  energy without entropy =    -1017.67999155  energy(sigma->0) =    -1017.67999155
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2953
    SETDIJ:  cpu time      3.7206: real time      3.7226
     EDDAV:  cpu time     26.1809: real time     26.1990
       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     30.2752: real time     30.2955

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.3729772E-04  (-0.1920951E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3795268 magnetization       0.0871830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.96384875
  -exchange      EXHF   =      2070.23994984
  -V(xc)+E(xc)   XCENC  =      1529.21549624
  PAW double counting   =     61378.30629613   -60769.63810360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.14029697
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.68002885 eV

  energy without entropy =    -1017.68002885  energy(sigma->0) =    -1017.68002885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2764: real time      0.2953
    SETDIJ:  cpu time      3.7239: real time      3.7254
     EDDAV:  cpu time     26.1099: real time     26.1282
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.1897: real time     30.2283

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.3540846E-04  (-0.1822781E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3794284 magnetization       0.0869739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.96819264
  -exchange      EXHF   =      2070.24006057
  -V(xc)+E(xc)   XCENC  =      1529.21559868
  PAW double counting   =     61378.31994849   -60769.65233494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.13562268
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.68006425 eV

  energy without entropy =    -1017.68006425  energy(sigma->0) =    -1017.68006425
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2845: real time      0.2962
    SETDIJ:  cpu time      3.7187: real time      3.7206
     EDDAV:  cpu time     26.0714: real time     26.0888
       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     30.1533: real time     30.1843

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.3364319E-04  (-0.1730463E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3793426 magnetization       0.0867731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.97223722
  -exchange      EXHF   =      2070.24009567
  -V(xc)+E(xc)   XCENC  =      1529.21568132
  PAW double counting   =     61378.33207501   -60769.66501299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.13117794
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.68009790 eV

  energy without entropy =    -1017.68009790  energy(sigma->0) =    -1017.68009790
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.7610: real time      3.7630
     EDDAV:  cpu time     26.0219: real time     26.0394
       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     30.1568: real time     30.1765

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.3199693E-04  (-0.1644554E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3792584 magnetization       0.0865865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.97602901
  -exchange      EXHF   =      2070.24016748
  -V(xc)+E(xc)   XCENC  =      1529.21576819
  PAW double counting   =     61378.34399871   -60769.67744522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.12706830
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.68012989 eV

  energy without entropy =    -1017.68012989  energy(sigma->0) =    -1017.68012989
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2947
    SETDIJ:  cpu time      3.7186: real time      3.7204
     EDDAV:  cpu time     26.0674: real time     26.0839
       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     30.1447: real time     30.1791

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.3045891E-04  (-0.1564310E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3791857 magnetization       0.0864068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.97957856
  -exchange      EXHF   =      2070.24020703
  -V(xc)+E(xc)   XCENC  =      1529.21583942
  PAW double counting   =     61378.35490817   -60769.68883472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.12317995
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.68016035 eV

  energy without entropy =    -1017.68016035  energy(sigma->0) =    -1017.68016035
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2962: real time      0.2964
    SETDIJ:  cpu time      3.7231: real time      3.7250
     EDDAV:  cpu time     25.9284: real time     25.9458
       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     30.0273: real time     30.0467

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.2900364E-04  (-0.1487989E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3791123 magnetization       0.0862361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.98291244
  -exchange      EXHF   =      2070.24027958
  -V(xc)+E(xc)   XCENC  =      1529.21591699
  PAW double counting   =     61378.36537680   -60769.69974324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.11958531
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.68018936 eV

  energy without entropy =    -1017.68018936  energy(sigma->0) =    -1017.68018936
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2950
    SETDIJ:  cpu time      3.7190: real time      3.7209
     EDDAV:  cpu time     26.0594: real time     26.0771
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.1352: real time     30.1713

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.2766469E-04  (-0.1420705E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3790519 magnetization       0.0860793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.98613622
  -exchange      EXHF   =      2070.24032055
  -V(xc)+E(xc)   XCENC  =      1529.21597921
  PAW double counting   =     61378.37526803   -60769.71004967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.11607718
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.68021702 eV

  energy without entropy =    -1017.68021702  energy(sigma->0) =    -1017.68021702
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2824: real time      0.2952
    SETDIJ:  cpu time      3.7245: real time      3.7259
     EDDAV:  cpu time     25.9234: real time     25.9404
       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     30.0098: real time     30.0410

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.2639322E-04  (-0.1352382E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3789913 magnetization       0.0859282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.98898260
  -exchange      EXHF   =      2070.24034364
  -V(xc)+E(xc)   XCENC  =      1529.21603951
  PAW double counting   =     61378.38405783   -60769.71921434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.11296573
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.68024342 eV

  energy without entropy =    -1017.68024341  energy(sigma->0) =    -1017.68024342
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2941
    SETDIJ:  cpu time      3.7268: real time      3.7282
     EDDAV:  cpu time     25.9081: real time     25.9262
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.9149: real time     29.9497

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.2519824E-04  (-0.1290683E-04)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.3789913 magnetization       0.0859282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54942.81247974
  -Hartree energ DENC   =    -10876.99173630
  -exchange      EXHF   =      2070.24038868
  -V(xc)+E(xc)   XCENC  =      1529.21609429
  PAW double counting   =     61378.39250724   -60769.72801271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.10998808
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.68026861 eV

  energy without entropy =    -1017.68026861  energy(sigma->0) =    -1017.68026861
  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 -73.4924       2 -73.6058       3 -73.5839       4 -73.8342       5 -73.4871
       6 -73.3422       7 -73.4966       8 -73.6319       9 -70.1378      10 -73.2712
      11 -73.9292      12 -73.6359      13 -73.7841      14 -73.6034      15 -73.5985
      16 -73.5591      17 -71.1631      18 -73.2004      19 -73.7938      20 -73.5622
      21 -73.4242      22 -73.3782      23 -73.9032      24 -73.5184      25 -73.5639
      26 -73.3705      27 -73.5737      28 -73.8417      29 -73.7336      30 -73.6873
      31 -73.6849      32 -73.9458      33 -60.8755      34 -61.1664      35 -61.3813
      36 -60.8223      37 -61.0849      38 -61.4235      39 -61.1678      40 -61.3060
      41 -61.5690      42 -61.3983      43 -61.4480      44 -61.1699      45 -61.3677
      46 -61.2958      47 -61.6031      48 -61.4297      49 -61.6110      50 -60.9162
      51 -61.1547      52 -61.5910      53 -61.5921      54 -60.7871      55 -60.9921
      56 -61.4211      57 -61.4498      58 -61.4433      59 -61.2131      60 -60.8082
      61 -61.1621      62 -61.4461      63 -60.9381      64 -61.2745      65 -61.0984
      66 -61.4241      67 -61.2765      68 -60.7712      69 -60.7865      70 -61.1953
      71 -61.3288      72 -60.7175      73 -60.8517      74 -61.4894      75 -61.2747
      76 -61.6348      77 -61.1830      78 -61.1198      79 -61.2109      80 -61.2001
      81 -61.2041      82 -61.7606      83 -61.2867      84 -61.3094      85 -61.4256
      86 -61.1387      87 -61.0449      88 -61.3342      89 -61.5336      90 -61.7733
      91 -61.6589      92 -61.2855      93 -61.3142      94 -61.1877      95 -61.6167



 E-fermi :   7.7128     XC(G=0):  -9.3655     alpha+bet :-16.8580

 Fermi energy:         7.6910571716

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.6666      1.00000
      2     -30.5806      1.00000
      3     -30.5439      1.00000
      4     -30.5134      1.00000
      5     -30.4944      1.00000
      6     -30.4694      1.00000
      7     -30.4291      1.00000
      8     -30.4210      1.00000
      9     -30.3788      1.00000
     10     -30.3487      1.00000
     11     -30.3229      1.00000
     12     -30.3176      1.00000
     13     -30.3077      1.00000
     14     -30.2747      1.00000
     15     -30.2526      1.00000
     16     -30.2436      1.00000
     17     -30.2360      1.00000
     18     -30.2229      1.00000
     19     -30.2153      1.00000
     20     -30.1866      1.00000
     21     -30.1688      1.00000
     22     -30.1647      1.00000
     23     -30.1317      1.00000
     24     -30.1155      1.00000
     25     -30.0996      1.00000
     26     -30.0571      1.00000
     27     -30.0228      1.00000
     28     -29.9629      1.00000
     29     -29.8971      1.00000
     30     -29.8610      1.00000
     31     -28.7345      1.00000
     32     -28.5822      1.00000
     33     -16.2420      1.00000
     34     -16.1996      1.00000
     35     -16.1740      1.00000
     36     -15.9623      1.00000
     37     -15.8713      1.00000
     38     -15.8445      1.00000
     39     -15.8048      1.00000
     40     -15.6340      1.00000
     41     -15.5567      1.00000
     42     -15.5232      1.00000
     43     -15.4929      1.00000
     44     -15.4785      1.00000
     45     -15.4456      1.00000
     46     -15.4151      1.00000
     47     -15.3964      1.00000
     48     -15.3695      1.00000
     49     -15.3540      1.00000
     50     -15.3344      1.00000
     51     -15.2830      1.00000
     52     -15.2675      1.00000
     53     -15.2496      1.00000
     54     -15.2266      1.00000
     55     -15.2190      1.00000
     56     -15.2035      1.00000
     57     -15.1810      1.00000
     58     -15.1424      1.00000
     59     -15.1373      1.00000
     60     -15.0543      1.00000
     61     -15.0375      1.00000
     62     -15.0127      1.00000
     63     -14.9466      1.00000
     64     -14.9374      1.00000
     65     -14.9040      1.00000
     66     -14.8882      1.00000
     67     -14.8096      1.00000
     68     -14.7607      1.00000
     69     -14.6450      1.00000
     70     -14.5207      1.00000
     71     -14.4781      1.00000
     72     -14.4594      1.00000
     73     -14.4254      1.00000
     74     -14.4233      1.00000
     75     -14.3612      1.00000
     76     -14.3208      1.00000
     77     -14.2720      1.00000
     78     -14.2174      1.00000
     79     -14.2060      1.00000
     80     -14.1361      1.00000
     81     -13.8953      1.00000
     82     -13.3113      1.00000
     83     -13.2859      1.00000
     84     -13.2699      1.00000
     85     -13.2649      1.00000
     86     -13.2238      1.00000
     87     -13.2145      1.00000
     88     -13.1688      1.00000
     89     -13.0551      1.00000
     90     -12.9869      1.00000
     91     -12.9522      1.00000
     92     -12.8870      1.00000
     93     -12.8011      1.00000
     94     -12.6994      1.00000
     95     -12.5247      1.00000
     96     -12.1721      1.00000
     97     -12.1621      1.00000
     98     -12.1084      1.00000
     99     -12.0918      1.00000
    100     -12.0494      1.00000
    101     -12.0024      1.00000
    102     -11.9805      1.00000
    103     -11.9337      1.00000
    104     -11.9034      1.00000
    105     -11.8628      1.00000
    106     -11.8386      1.00000
    107     -11.7800      1.00000
    108     -11.7697      1.00000
    109     -11.7534      1.00000
    110     -11.7362      1.00000
    111     -11.7328      1.00000
    112     -11.7191      1.00000
    113     -11.7120      1.00000
    114     -11.6990      1.00000
    115     -11.6785      1.00000
    116     -11.6555      1.00000
    117     -11.6528      1.00000
    118     -11.6479      1.00000
    119     -11.6273      1.00000
    120     -11.6150      1.00000
    121     -11.6018      1.00000
    122     -11.5959      1.00000
    123     -11.5696      1.00000
    124     -11.5625      1.00000
    125     -11.5614      1.00000
    126     -11.5343      1.00000
    127     -11.5193      1.00000
    128     -11.5151      1.00000
    129     -11.5068      1.00000
    130     -11.4967      1.00000
    131     -11.4653      1.00000
    132     -11.4495      1.00000
    133     -11.4255      1.00000
    134     -11.3458      1.00000
    135     -11.3066      1.00000
    136     -11.2884      1.00000
    137     -11.2137      1.00000
    138     -11.0936      1.00000
    139     -11.0784      1.00000
    140     -10.9819      1.00000
    141     -10.9437      1.00000
    142     -10.7464      1.00000
    143     -10.4642      1.00000
    144     -10.1120      1.00000
    145     -10.0630      1.00000
    146     -10.0494      1.00000
    147     -10.0268      1.00000
    148     -10.0123      1.00000
    149      -9.9887      1.00000
    150      -9.9465      1.00000
    151      -9.9138      1.00000
    152      -9.9059      1.00000
    153      -9.8700      1.00000
    154      -9.8293      1.00000
    155      -9.7431      1.00000
    156      -9.6418      1.00000
    157      -9.6184      1.00000
    158      -9.5742      1.00000
    159      -9.5673      1.00000
    160      -9.5281      1.00000
    161      -9.5020      1.00000
    162      -9.4827      1.00000
    163      -9.4497      1.00000
    164      -9.4307      1.00000
    165      -9.4112      1.00000
    166      -9.3764      1.00000
    167      -9.3542      1.00000
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    170      -9.2376      1.00000
    171      -9.2131      1.00000
    172      -9.1797      1.00000
    173      -9.1594      1.00000
    174      -9.1481      1.00000
    175      -9.1178      1.00000
    176      -9.0996      1.00000
    177      -9.0741      1.00000
    178      -9.0636      1.00000
    179      -9.0225      1.00000
    180      -8.9732      1.00000
    181      -8.9596      1.00000
    182      -8.9206      1.00000
    183      -8.8438      1.00000
    184      -8.7446      1.00000
    185      -8.5472      1.00000
    186      -8.4399      1.00000
    187      -8.3871      1.00000
    188      -8.3394      1.00000
    189      -7.7557      1.00000
    190      -7.6620      1.00000
    191      -7.6347      1.00000
    192       0.1828      1.00000
    193       0.2071      1.00000
    194       0.2165      1.00000
    195       0.2187      1.00000
    196       0.2286      1.00000
    197       0.2594      1.00000
    198       1.0358      1.00000
    199       1.0434      1.00000
    200       1.0637      1.00000
    201       1.0895      1.00000
    202       1.1039      1.00000
    203       1.1098      1.00000
    204       1.1329      1.00000
    205       1.1415      1.00000
    206       1.1458      1.00000
    207       1.1923      1.00000
    208       1.2083      1.00000
    209       1.2151      1.00000
    210       1.2304      1.00000
    211       1.2321      1.00000
    212       1.2447      1.00000
    213       1.2725      1.00000
    214       1.2884      1.00000
    215       1.2999      1.00000
    216       1.3089      1.00000
    217       1.3218      1.00000
    218       1.3454      1.00000
    219       1.3677      1.00000
    220       1.3784      1.00000
    221       1.3977      1.00000
    222       1.4135      1.00000
    223       1.4231      1.00000
    224       1.4584      1.00000
    225       1.4996      1.00000
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    229       1.5551      1.00000
    230       1.5835      1.00000
    231       1.5874      1.00000
    232       1.6015      1.00000
    233       1.6220      1.00000
    234       1.6409      1.00000
    235       1.6534      1.00000
    236       1.6708      1.00000
    237       1.6837      1.00000
    238       1.6971      1.00000
    239       1.7145      1.00000
    240       1.7285      1.00000
    241       1.7564      1.00000
    242       1.7736      1.00000
    243       1.7884      1.00000
    244       1.8013      1.00000
    245       1.8262      1.00000
    246       1.8442      1.00000
    247       1.8718      1.00000
    248       1.8920      1.00000
    249       1.8971      1.00000
    250       1.9306      1.00000
    251       1.9470      1.00000
    252       1.9688      1.00000
    253       1.9792      1.00000
    254       2.0127      1.00000
    255       2.0511      1.00000
    256       2.0806      1.00000
    257       2.1038      1.00000
    258       2.1298      1.00000
    259       2.1567      1.00000
    260       2.1764      1.00000
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    263       2.2575      1.00000
    264       2.2919      1.00000
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    266       2.4283      1.00000
    267       2.4591      1.00000
    268       2.4681      1.00000
    269       2.4982      1.00000
    270       2.5123      1.00000
    271       2.5421      1.00000
    272       2.5600      1.00000
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    274       2.6115      1.00000
    275       2.6819      1.00000
    276       2.7052      1.00000
    277       2.7178      1.00000
    278       2.8099      1.00000
    279       2.8425      1.00000
    280       2.8727      1.00000
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    283       2.9449      1.00000
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    294       3.1470      1.00000
    295       3.1594      1.00000
    296       3.2012      1.00000
    297       3.2193      1.00000
    298       3.2384      1.00000
    299       3.2547      1.00000
    300       3.2744      1.00000
    301       3.2755      1.00000
    302       3.2939      1.00000
    303       3.3104      1.00000
    304       3.3160      1.00000
    305       3.3273      1.00000
    306       3.3402      1.00000
    307       3.3572      1.00000
    308       3.3614      1.00000
    309       3.3776      1.00000
    310       3.3991      1.00000
    311       3.3998      1.00000
    312       3.4059      1.00000
    313       3.4320      1.00000
    314       3.4384      1.00000
    315       3.4616      1.00000
    316       3.5069      1.00000
    317       3.5126      1.00000
    318       3.5254      1.00000
    319       3.5567      1.00000
    320       3.5633      1.00000
    321       3.5716      1.00000
    322       3.5839      1.00000
    323       3.6057      1.00000
    324       3.6289      1.00000
    325       3.6326      1.00000
    326       3.6480      1.00000
    327       3.6665      1.00000
    328       3.6823      1.00000
    329       3.7044      1.00000
    330       3.7258      1.00000
    331       3.7274      1.00000
    332       3.7428      1.00000
    333       3.7787      1.00000
    334       3.7922      1.00000
    335       3.8055      1.00000
    336       3.8256      1.00000
    337       3.8286      1.00000
    338       3.8451      1.00000
    339       3.8781      1.00000
    340       3.8859      1.00000
    341       3.9249      1.00000
    342       3.9339      1.00000
    343       3.9535      1.00000
    344       3.9587      1.00000
    345       3.9781      1.00000
    346       4.0040      1.00000
    347       4.0221      1.00000
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    349       4.0492      1.00000
    350       4.0798      1.00000
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    352       4.1389      1.00000
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    354       4.1786      1.00000
    355       4.2018      1.00000
    356       4.2576      1.00000
    357       4.3107      1.00000
    358       4.3578      1.00000
    359       4.3824      1.00000
    360       4.4001      1.00000
    361       4.4241      1.00000
    362       4.4616      1.00000
    363       4.4702      1.00000
    364       4.4790      1.00000
    365       4.4990      1.00000
    366       4.5031      1.00000
    367       4.5136      1.00000
    368       4.5370      1.00000
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    377       4.8831      1.00000
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    381       7.4618      1.00000
    382       8.3927      0.00000
    383       8.4021      0.00000
    384       8.4328      0.00000
    385       8.4441      0.00000
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    387       8.4803      0.00000
    388       8.4976      0.00000
    389       8.5069      0.00000
    390       8.5237      0.00000
    391       8.5431      0.00000
    392       8.5466      0.00000
    393       8.5482      0.00000
    394       8.5613      0.00000
    395       8.5709      0.00000
    396       8.5938      0.00000
    397       8.6083      0.00000
    398       8.6147      0.00000
    399       8.6222      0.00000
    400       8.6275      0.00000
    401       8.6368      0.00000
    402       8.6446      0.00000
    403       8.6472      0.00000
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    413       8.7253      0.00000
    414       8.7309      0.00000
    415       8.7369      0.00000
    416       8.7460      0.00000
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    418       8.7524      0.00000
    419       8.7664      0.00000
    420       8.7694      0.00000
    421       8.7788      0.00000
    422       8.7817      0.00000
    423       8.7919      0.00000
    424       8.7952      0.00000
    425       8.8002      0.00000
    426       8.8032      0.00000
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    428       8.8160      0.00000
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    431       8.8352      0.00000
    432       8.8400      0.00000
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    434       8.8521      0.00000
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    441       8.8863      0.00000
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    446       8.9106      0.00000
    447       8.9185      0.00000
    448       8.9196      0.00000
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    450       8.9285      0.00000
    451       8.9340      0.00000
    452       8.9394      0.00000
    453       8.9430      0.00000
    454       8.9472      0.00000
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    456       8.9571      0.00000
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    459       8.9718      0.00000
    460       8.9756      0.00000
    461       8.9788      0.00000
    462       8.9854      0.00000
    463       8.9919      0.00000
    464       9.0038      0.00000
 Fermi energy:         7.7128448566

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.6679      1.00000
      2     -30.5815      1.00000
      3     -30.5443      1.00000
      4     -30.5138      1.00000
      5     -30.4967      1.00000
      6     -30.4742      1.00000
      7     -30.4345      1.00000
      8     -30.4289      1.00000
      9     -30.3821      1.00000
     10     -30.3788      1.00000
     11     -30.3246      1.00000
     12     -30.3183      1.00000
     13     -30.3080      1.00000
     14     -30.2749      1.00000
     15     -30.2524      1.00000
     16     -30.2453      1.00000
     17     -30.2372      1.00000
     18     -30.2229      1.00000
     19     -30.2173      1.00000
     20     -30.1924      1.00000
     21     -30.1726      1.00000
     22     -30.1648      1.00000
     23     -30.1319      1.00000
     24     -30.1153      1.00000
     25     -30.0989      1.00000
     26     -30.0577      1.00000
     27     -30.0236      1.00000
     28     -29.9630      1.00000
     29     -29.8973      1.00000
     30     -29.8611      1.00000
     31     -29.0719      1.00000
     32     -28.1623      1.00000
     33     -16.2427      1.00000
     34     -16.1996      1.00000
     35     -16.1743      1.00000
     36     -15.9635      1.00000
     37     -15.8723      1.00000
     38     -15.8450      1.00000
     39     -15.8056      1.00000
     40     -15.6352      1.00000
     41     -15.5585      1.00000
     42     -15.5229      1.00000
     43     -15.4932      1.00000
     44     -15.4783      1.00000
     45     -15.4458      1.00000
     46     -15.4150      1.00000
     47     -15.3965      1.00000
     48     -15.3700      1.00000
     49     -15.3546      1.00000
     50     -15.3351      1.00000
     51     -15.2835      1.00000
     52     -15.2679      1.00000
     53     -15.2492      1.00000
     54     -15.2272      1.00000
     55     -15.2194      1.00000
     56     -15.2045      1.00000
     57     -15.1815      1.00000
     58     -15.1429      1.00000
     59     -15.1383      1.00000
     60     -15.0540      1.00000
     61     -15.0400      1.00000
     62     -15.0128      1.00000
     63     -14.9469      1.00000
     64     -14.9351      1.00000
     65     -14.9048      1.00000
     66     -14.8867      1.00000
     67     -14.8116      1.00000
     68     -14.7592      1.00000
     69     -14.6479      1.00000
     70     -14.5203      1.00000
     71     -14.4811      1.00000
     72     -14.4634      1.00000
     73     -14.4250      1.00000
     74     -14.4231      1.00000
     75     -14.3619      1.00000
     76     -14.3212      1.00000
     77     -14.2752      1.00000
     78     -14.2170      1.00000
     79     -14.2049      1.00000
     80     -14.1285      1.00000
     81     -13.8975      1.00000
     82     -13.3102      1.00000
     83     -13.2857      1.00000
     84     -13.2697      1.00000
     85     -13.2640      1.00000
     86     -13.2223      1.00000
     87     -13.2134      1.00000
     88     -13.1685      1.00000
     89     -13.0561      1.00000
     90     -12.9875      1.00000
     91     -12.9518      1.00000
     92     -12.8853      1.00000
     93     -12.7995      1.00000
     94     -12.6983      1.00000
     95     -12.5244      1.00000
     96     -12.1719      1.00000
     97     -12.1628      1.00000
     98     -12.1098      1.00000
     99     -12.0939      1.00000
    100     -12.0528      1.00000
    101     -12.0071      1.00000
    102     -11.9816      1.00000
    103     -11.9382      1.00000
    104     -11.9026      1.00000
    105     -11.8656      1.00000
    106     -11.8395      1.00000
    107     -11.7844      1.00000
    108     -11.7724      1.00000
    109     -11.7543      1.00000
    110     -11.7377      1.00000
    111     -11.7333      1.00000
    112     -11.7193      1.00000
    113     -11.7140      1.00000
    114     -11.7055      1.00000
    115     -11.6865      1.00000
    116     -11.6562      1.00000
    117     -11.6523      1.00000
    118     -11.6510      1.00000
    119     -11.6306      1.00000
    120     -11.6184      1.00000
    121     -11.6050      1.00000
    122     -11.5970      1.00000
    123     -11.5709      1.00000
    124     -11.5658      1.00000
    125     -11.5629      1.00000
    126     -11.5355      1.00000
    127     -11.5212      1.00000
    128     -11.5160      1.00000
    129     -11.5103      1.00000
    130     -11.4968      1.00000
    131     -11.4645      1.00000
    132     -11.4507      1.00000
    133     -11.4404      1.00000
    134     -11.3534      1.00000
    135     -11.3107      1.00000
    136     -11.2917      1.00000
    137     -11.2164      1.00000
    138     -11.1388      1.00000
    139     -11.1251      1.00000
    140     -10.9823      1.00000
    141     -10.8827      1.00000
    142     -10.6997      1.00000
    143     -10.4613      1.00000
    144     -10.1122      1.00000
    145     -10.0702      1.00000
    146     -10.0559      1.00000
    147     -10.0278      1.00000
    148     -10.0147      1.00000
    149      -9.9909      1.00000
    150      -9.9503      1.00000
    151      -9.9361      1.00000
    152      -9.8897      1.00000
    153      -9.8496      1.00000
    154      -9.8250      1.00000
    155      -9.7367      1.00000
    156      -9.6409      1.00000
    157      -9.6188      1.00000
    158      -9.5745      1.00000
    159      -9.5654      1.00000
    160      -9.5316      1.00000
    161      -9.5069      1.00000
    162      -9.4832      1.00000
    163      -9.4498      1.00000
    164      -9.4364      1.00000
    165      -9.4162      1.00000
    166      -9.3812      1.00000
    167      -9.3560      1.00000
    168      -9.2859      1.00000
    169      -9.2654      1.00000
    170      -9.2406      1.00000
    171      -9.2111      1.00000
    172      -9.1796      1.00000
    173      -9.1597      1.00000
    174      -9.1488      1.00000
    175      -9.1187      1.00000
    176      -9.1147      1.00000
    177      -9.0876      1.00000
    178      -9.0333      1.00000
    179      -9.0279      1.00000
    180      -8.9754      1.00000
    181      -8.9450      1.00000
    182      -8.8864      1.00000
    183      -8.7890      1.00000
    184      -8.7306      1.00000
    185      -8.5378      1.00000
    186      -8.4315      1.00000
    187      -8.3907      1.00000
    188      -8.3156      1.00000
    189      -7.7559      1.00000
    190      -7.6600      1.00000
    191      -7.6322      1.00000
    192       0.1834      1.00000
    193       0.2077      1.00000
    194       0.2164      1.00000
    195       0.2190      1.00000
    196       0.2287      1.00000
    197       0.2598      1.00000
    198       1.0364      1.00000
    199       1.0437      1.00000
    200       1.0642      1.00000
    201       1.0899      1.00000
    202       1.1044      1.00000
    203       1.1105      1.00000
    204       1.1327      1.00000
    205       1.1420      1.00000
    206       1.1463      1.00000
    207       1.1934      1.00000
    208       1.2091      1.00000
    209       1.2154      1.00000
    210       1.2304      1.00000
    211       1.2326      1.00000
    212       1.2453      1.00000
    213       1.2726      1.00000
    214       1.2890      1.00000
    215       1.3002      1.00000
    216       1.3088      1.00000
    217       1.3220      1.00000
    218       1.3459      1.00000
    219       1.3683      1.00000
    220       1.3786      1.00000
    221       1.3987      1.00000
    222       1.4135      1.00000
    223       1.4236      1.00000
    224       1.4572      1.00000
    225       1.5000      1.00000
    226       1.5178      1.00000
    227       1.5296      1.00000
    228       1.5435      1.00000
    229       1.5557      1.00000
    230       1.5839      1.00000
    231       1.5873      1.00000
    232       1.6027      1.00000
    233       1.6228      1.00000
    234       1.6406      1.00000
    235       1.6540      1.00000
    236       1.6708      1.00000
    237       1.6853      1.00000
    238       1.6974      1.00000
    239       1.7148      1.00000
    240       1.7287      1.00000
    241       1.7570      1.00000
    242       1.7733      1.00000
    243       1.7877      1.00000
    244       1.8004      1.00000
    245       1.8267      1.00000
    246       1.8447      1.00000
    247       1.8725      1.00000
    248       1.8922      1.00000
    249       1.8970      1.00000
    250       1.9313      1.00000
    251       1.9466      1.00000
    252       1.9695      1.00000
    253       1.9795      1.00000
    254       2.0111      1.00000
    255       2.0499      1.00000
    256       2.0803      1.00000
    257       2.1039      1.00000
    258       2.1307      1.00000
    259       2.1573      1.00000
    260       2.1783      1.00000
    261       2.1971      1.00000
    262       2.2193      1.00000
    263       2.2574      1.00000
    264       2.2948      1.00000
    265       2.3042      1.00000
    266       2.4256      1.00000
    267       2.4585      1.00000
    268       2.4674      1.00000
    269       2.4980      1.00000
    270       2.5128      1.00000
    271       2.5423      1.00000
    272       2.5609      1.00000
    273       2.5846      1.00000
    274       2.6114      1.00000
    275       2.6814      1.00000
    276       2.7050      1.00000
    277       2.7181      1.00000
    278       2.8096      1.00000
    279       2.8432      1.00000
    280       2.8723      1.00000
    281       2.8998      1.00000
    282       2.9339      1.00000
    283       2.9456      1.00000
    284       2.9782      1.00000
    285       2.9880      1.00000
    286       3.0083      1.00000
    287       3.0307      1.00000
    288       3.0415      1.00000
    289       3.0660      1.00000
    290       3.0789      1.00000
    291       3.1066      1.00000
    292       3.1219      1.00000
    293       3.1250      1.00000
    294       3.1475      1.00000
    295       3.1599      1.00000
    296       3.2016      1.00000
    297       3.2205      1.00000
    298       3.2384      1.00000
    299       3.2547      1.00000
    300       3.2743      1.00000
    301       3.2750      1.00000
    302       3.2954      1.00000
    303       3.3104      1.00000
    304       3.3151      1.00000
    305       3.3283      1.00000
    306       3.3401      1.00000
    307       3.3587      1.00000
    308       3.3613      1.00000
    309       3.3770      1.00000
    310       3.3994      1.00000
    311       3.4003      1.00000
    312       3.4041      1.00000
    313       3.4326      1.00000
    314       3.4390      1.00000
    315       3.4627      1.00000
    316       3.5063      1.00000
    317       3.5116      1.00000
    318       3.5260      1.00000
    319       3.5571      1.00000
    320       3.5619      1.00000
    321       3.5718      1.00000
    322       3.5848      1.00000
    323       3.6070      1.00000
    324       3.6299      1.00000
    325       3.6333      1.00000
    326       3.6474      1.00000
    327       3.6673      1.00000
    328       3.6824      1.00000
    329       3.7039      1.00000
    330       3.7258      1.00000
    331       3.7295      1.00000
    332       3.7440      1.00000
    333       3.7797      1.00000
    334       3.7930      1.00000
    335       3.8067      1.00000
    336       3.8267      1.00000
    337       3.8293      1.00000
    338       3.8451      1.00000
    339       3.8786      1.00000
    340       3.8852      1.00000
    341       3.9253      1.00000
    342       3.9342      1.00000
    343       3.9523      1.00000
    344       3.9596      1.00000
    345       3.9800      1.00000
    346       4.0048      1.00000
    347       4.0231      1.00000
    348       4.0367      1.00000
    349       4.0508      1.00000
    350       4.0804      1.00000
    351       4.0893      1.00000
    352       4.1399      1.00000
    353       4.1635      1.00000
    354       4.1784      1.00000
    355       4.2018      1.00000
    356       4.2599      1.00000
    357       4.3126      1.00000
    358       4.3582      1.00000
    359       4.3817      1.00000
    360       4.3995      1.00000
    361       4.4250      1.00000
    362       4.4620      1.00000
    363       4.4710      1.00000
    364       4.4793      1.00000
    365       4.4993      1.00000
    366       4.5025      1.00000
    367       4.5143      1.00000
    368       4.5381      1.00000
    369       4.6225      1.00000
    370       4.6475      1.00000
    371       4.7174      1.00000
    372       4.7639      1.00000
    373       4.7855      1.00000
    374       4.7978      1.00000
    375       4.8287      1.00000
    376       4.8528      1.00000
    377       4.8828      1.00000
    378       4.8916      1.00000
    379       4.9069      1.00000
    380       4.9537      1.00000
    381       7.4665      1.00000
    382       8.3124      0.00000
    383       8.3988      0.00000
    384       8.4135      0.00000
    385       8.4339      0.00000
    386       8.4575      0.00000
    387       8.4600      0.00000
    388       8.4798      0.00000
    389       8.4972      0.00000
    390       8.5065      0.00000
    391       8.5324      0.00000
    392       8.5431      0.00000
    393       8.5448      0.00000
    394       8.5488      0.00000
    395       8.5610      0.00000
    396       8.5693      0.00000
    397       8.5927      0.00000
    398       8.6090      0.00000
    399       8.6135      0.00000
    400       8.6192      0.00000
    401       8.6279      0.00000
    402       8.6372      0.00000
    403       8.6431      0.00000
    404       8.6474      0.00000
    405       8.6544      0.00000
    406       8.6673      0.00000
    407       8.6746      0.00000
    408       8.6856      0.00000
    409       8.6925      0.00000
    410       8.6957      0.00000
    411       8.7081      0.00000
    412       8.7126      0.00000
    413       8.7207      0.00000
    414       8.7252      0.00000
    415       8.7272      0.00000
    416       8.7359      0.00000
    417       8.7404      0.00000
    418       8.7471      0.00000
    419       8.7494      0.00000
    420       8.7641      0.00000
    421       8.7647      0.00000
    422       8.7743      0.00000
    423       8.7874      0.00000
    424       8.7914      0.00000
    425       8.7963      0.00000
    426       8.7984      0.00000
    427       8.8076      0.00000
    428       8.8126      0.00000
    429       8.8195      0.00000
    430       8.8270      0.00000
    431       8.8310      0.00000
    432       8.8364      0.00000
    433       8.8443      0.00000
    434       8.8475      0.00000
    435       8.8497      0.00000
    436       8.8565      0.00000
    437       8.8608      0.00000
    438       8.8647      0.00000
    439       8.8691      0.00000
    440       8.8732      0.00000
    441       8.8807      0.00000
    442       8.8865      0.00000
    443       8.8915      0.00000
    444       8.8957      0.00000
    445       8.9020      0.00000
    446       8.9065      0.00000
    447       8.9110      0.00000
    448       8.9157      0.00000
    449       8.9177      0.00000
    450       8.9259      0.00000
    451       8.9267      0.00000
    452       8.9318      0.00000
    453       8.9396      0.00000
    454       8.9425      0.00000
    455       8.9454      0.00000
    456       8.9500      0.00000
    457       8.9547      0.00000
    458       8.9605      0.00000
    459       8.9677      0.00000
    460       8.9720      0.00000
    461       8.9763      0.00000
    462       8.9828      0.00000
    463       8.9895      0.00000
    464       8.9947      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
 21.723 -16.299   0.012   0.000   0.006  -0.009  -0.001  -0.004
-16.299   8.052  -0.006  -0.000  -0.003   0.005   0.000   0.002
  0.012  -0.006  10.555  -0.002  -0.000  -5.304   0.002   0.001
  0.000  -0.000  -0.002  10.553   0.010   0.002  -5.302  -0.009
  0.006  -0.003  -0.000   0.010  10.553   0.001  -0.009  -5.303
 -0.009   0.005  -5.304   0.002   0.001  14.045  -0.002  -0.002
 -0.001   0.000   0.002  -5.302  -0.009  -0.002  14.043   0.007
 -0.004   0.002   0.001  -0.009  -5.303  -0.002   0.007  14.044
 -0.000  -0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
 -0.001   0.000  -0.000   0.003  -0.000  -0.000  -0.002  -0.000
 -0.000   0.000  -0.002   0.000  -0.001   0.001  -0.000   0.000
  0.006  -0.002  -0.000   0.002  -0.000  -0.000  -0.001  -0.000
 -0.000   0.000  -0.004  -0.000   0.002   0.002   0.000  -0.001
  0.001   0.000  -0.004   0.001  -0.006   0.002   0.000   0.004
  0.002  -0.001   0.000  -0.006   0.001   0.000   0.004   0.000
  0.001  -0.000   0.004  -0.001   0.002  -0.002   0.001  -0.001
 -0.012   0.005   0.001  -0.004   0.000   0.000   0.002   0.000
  0.001  -0.000   0.007   0.000  -0.003  -0.004  -0.000   0.001
  0.001  -0.001   0.012  -0.000  -0.003  -0.003   0.000   0.002
 -0.003   0.002   0.000  -0.001  -0.002   0.003   0.001   0.000
  0.001  -0.000   0.008  -0.000   0.001  -0.002  -0.001  -0.000
 -0.001   0.000   0.001  -0.016   0.001  -0.000   0.004  -0.002
  0.000   0.000   0.001  -0.004   0.008  -0.000   0.005  -0.002
  0.000  -0.000   0.001   0.000  -0.004   0.000  -0.000   0.004
 -0.001   0.000  -0.000  -0.002  -0.012  -0.001   0.001   0.003
  0.001  -0.001   0.011  -0.000  -0.003  -0.003   0.000   0.002
 -0.003   0.002   0.000  -0.001  -0.002   0.003   0.001   0.000
  0.001  -0.000   0.008  -0.000   0.001  -0.002  -0.000  -0.000
 -0.001   0.000   0.001  -0.015   0.001  -0.000   0.004  -0.002
  0.000   0.000   0.001  -0.004   0.008  -0.000   0.005  -0.002
  0.000  -0.000   0.001   0.000  -0.003   0.000  -0.000   0.004
 -0.001   0.000   0.000  -0.002  -0.011  -0.001   0.001   0.003
 pseudopotential strength for first ion, spin component:           2
 21.721 -16.297   0.012   0.000   0.006  -0.009  -0.001  -0.004
-16.297   8.051  -0.006  -0.000  -0.003   0.005   0.000   0.002
  0.012  -0.006  10.553  -0.002  -0.000  -5.303   0.003   0.001
  0.000  -0.000  -0.002  10.552   0.010   0.003  -5.301  -0.009
  0.006  -0.003  -0.000   0.010  10.551   0.001  -0.009  -5.301
 -0.009   0.005  -5.303   0.003   0.001  14.044  -0.002  -0.002
 -0.001   0.000   0.003  -5.301  -0.009  -0.002  14.042   0.007
 -0.004   0.002   0.001  -0.009  -5.301  -0.002   0.007  14.043
 -0.000  -0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
 -0.001   0.001  -0.000   0.003  -0.000  -0.000  -0.002  -0.000
 -0.000   0.000  -0.002   0.000  -0.001   0.001  -0.000   0.000
  0.006  -0.002  -0.000   0.002  -0.000  -0.000  -0.001  -0.000
 -0.001   0.000  -0.004  -0.000   0.002   0.002   0.000  -0.001
  0.001   0.000  -0.004   0.001  -0.006   0.002   0.000   0.004
  0.003  -0.001   0.000  -0.006   0.001   0.000   0.004   0.000
  0.001  -0.000   0.004  -0.001   0.002  -0.002   0.001  -0.001
 -0.012   0.005   0.001  -0.004   0.000   0.000   0.002   0.000
  0.001  -0.001   0.007   0.000  -0.003  -0.004  -0.000   0.001
  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   0.003   0.001  -0.000
  0.001  -0.000   0.008  -0.000   0.001  -0.002  -0.001  -0.000
 -0.001   0.000   0.001  -0.016   0.001   0.000   0.004  -0.002
  0.000   0.000   0.001  -0.004   0.008  -0.000   0.005  -0.002
  0.000  -0.000   0.001   0.000  -0.003   0.000  -0.001   0.004
 -0.001   0.000   0.000  -0.001  -0.011  -0.001   0.000   0.002
  0.002  -0.001   0.011  -0.000  -0.003  -0.003   0.000   0.001
 -0.003   0.002   0.000  -0.001  -0.001   0.003   0.001  -0.000
  0.001  -0.000   0.008  -0.000   0.001  -0.002  -0.001  -0.000
 -0.001   0.000   0.001  -0.015   0.001   0.000   0.004  -0.002
  0.000   0.000   0.001  -0.004   0.008  -0.000   0.005  -0.002
  0.000  -0.000   0.001   0.000  -0.003   0.000  -0.000   0.004
 -0.001   0.000   0.000  -0.001  -0.011  -0.001   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.308   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.001   0.001  -0.001   0.001  -0.000  -0.000  -0.000
 -0.308   0.955   0.016   0.002   0.008  -0.005  -0.001  -0.002   0.005  -0.017  -0.006   0.082  -0.009   0.002  -0.003  -0.001
  0.001   0.016   2.061  -0.000   0.000  -0.083   0.001  -0.000   0.004   0.002  -0.003  -0.014   0.001  -0.000   0.000  -0.000
  0.000   0.002  -0.000   2.059   0.002   0.001  -0.082  -0.002  -0.013   0.008  -0.002   0.001  -0.000  -0.000   0.000  -0.000
  0.001   0.008   0.000   0.002   2.060  -0.000  -0.002  -0.082   0.011  -0.012  -0.005   0.003   0.003   0.000  -0.000  -0.000
  0.000  -0.005  -0.083   0.001  -0.000   0.019  -0.000   0.000  -0.002  -0.001   0.001   0.007  -0.001  -0.000  -0.000   0.000
  0.000  -0.001   0.001  -0.082  -0.002  -0.000   0.018   0.002   0.007  -0.004   0.001  -0.000  -0.000   0.001  -0.001   0.000
  0.000  -0.002  -0.000  -0.002  -0.082   0.000   0.002   0.018  -0.006   0.007   0.002  -0.002  -0.000  -0.001   0.001   0.000
  0.000   0.005   0.004  -0.013   0.011  -0.002   0.007  -0.006   0.782   0.086   0.012  -0.018  -0.033   0.155   0.019   0.002
  0.001  -0.017   0.002   0.008  -0.012  -0.001  -0.004   0.007   0.086   0.783   0.015   0.014   0.001   0.019   0.155   0.003
  0.001  -0.006  -0.003  -0.002  -0.005   0.001   0.001   0.002   0.012   0.015   0.272  -0.011   0.000   0.002   0.003   0.049
 -0.001   0.082  -0.014   0.001   0.003   0.007  -0.000  -0.002  -0.018   0.014  -0.011   0.772  -0.003  -0.004   0.004  -0.002
  0.001  -0.009   0.001  -0.000   0.003  -0.001  -0.000  -0.000  -0.033   0.001   0.000  -0.003   0.277  -0.007   0.000   0.000
 -0.000   0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.001   0.155   0.019   0.002  -0.004  -0.007   0.032   0.005   0.001
 -0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.001   0.001   0.019   0.155   0.003   0.004   0.000   0.005   0.033   0.001
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.002   0.003   0.049  -0.002   0.000   0.001   0.001   0.009
  0.001   0.017  -0.001  -0.000   0.000   0.001  -0.000  -0.000  -0.004   0.004  -0.002   0.151  -0.000  -0.001   0.001  -0.000
  0.000  -0.002   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.007   0.000   0.000  -0.000   0.050  -0.002   0.000   0.000
 -0.002   0.112   0.240   0.002  -0.048  -0.161   0.006   0.022   0.041   0.038  -0.034  -0.043   0.041   0.009   0.008  -0.007
  0.004  -0.258   0.067   0.017  -0.014  -0.074  -0.016   0.013   0.089   0.038  -0.019   0.190   0.102   0.021   0.009  -0.004
  0.000   0.028   0.180  -0.006   0.019  -0.125  -0.006  -0.010  -0.016  -0.006   0.020  -0.104   0.008  -0.004  -0.000   0.004
 -0.001  -0.049   0.022  -0.326  -0.039  -0.014   0.210   0.044   0.139  -0.110   0.015  -0.043   0.003   0.026  -0.021   0.003
  0.004  -0.015   0.018   0.007   0.180  -0.010  -0.016  -0.121   0.030  -0.104  -0.006   0.016   0.000   0.005  -0.020  -0.001
  0.002   0.005   0.022  -0.008  -0.005  -0.003   0.008  -0.000   0.089   0.024   0.005  -0.005  -0.001   0.018   0.005   0.001
 -0.003  -0.049  -0.026  -0.030  -0.254   0.022   0.031   0.168  -0.081   0.187   0.030  -0.047   0.015  -0.017   0.037   0.006
  0.003  -0.122  -0.305   0.002   0.059   0.183  -0.007  -0.026  -0.045  -0.041   0.036   0.050  -0.044  -0.009  -0.009   0.007
 -0.005   0.287  -0.091  -0.020   0.019   0.084   0.017  -0.014  -0.093  -0.041   0.021  -0.204  -0.114  -0.022  -0.010   0.004
  0.000  -0.033  -0.230   0.006  -0.022   0.143   0.006   0.011   0.017   0.008  -0.021   0.115  -0.010   0.004   0.001  -0.005
  0.001   0.054  -0.031   0.411   0.056   0.017  -0.239  -0.050  -0.156   0.123  -0.017   0.048  -0.004  -0.029   0.023  -0.003
 -0.004   0.014  -0.021  -0.012  -0.229   0.011   0.019   0.138  -0.034   0.116   0.007  -0.018  -0.000  -0.006   0.022   0.001
 -0.002  -0.006  -0.024   0.010   0.007   0.003  -0.008   0.000  -0.098  -0.027  -0.006   0.005   0.003  -0.020  -0.005  -0.001
  0.003   0.056   0.032   0.042   0.321  -0.024  -0.035  -0.191   0.088  -0.208  -0.034   0.051  -0.016   0.019  -0.040  -0.006
 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  -0.000  -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  -0.001  -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   0.001  -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   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.001   0.001  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   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
 -0.000   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  -0.000  -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  -0.001   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     -32.65     10.99
 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     0.984     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        2.034   5.847   0.963   0.793   9.636
    2        2.032   5.841   0.973   0.793   9.639
    3        2.033   5.843   0.967   0.798   9.641
    4        2.032   5.844   0.962   0.790   9.629
    5        2.033   5.847   0.957   0.787   9.625
    6        2.032   5.844   0.949   0.782   9.606
    7        2.033   5.847   0.956   0.789   9.625
    8        2.033   5.847   0.967   0.793   9.639
    9        2.073   5.789   0.776   1.165   9.803
   10        2.031   5.844   0.938   0.778   9.592
   11        2.030   5.841   0.928   0.777   9.576
   12        2.031   5.842   0.935   0.786   9.592
   13        2.033   5.845   0.971   0.791   9.640
   14        2.032   5.846   0.952   0.786   9.617
   15        2.034   5.847   0.966   0.797   9.644
   16        2.033   5.845   0.964   0.797   9.639
   17        2.061   5.807   0.854   1.040   9.763
   18        2.037   5.846   0.985   0.817   9.684
   19        2.033   5.848   0.964   0.791   9.636
   20        2.042   5.826   1.010   0.832   9.709
   21        2.042   5.829   1.032   0.829   9.732
   22        2.036   5.849   0.987   0.804   9.677
   23        2.032   5.845   0.955   0.789   9.622
   24        2.033   5.847   0.964   0.789   9.632
   25        2.034   5.845   0.964   0.795   9.638
   26        2.036   5.851   0.982   0.802   9.671
   27        2.033   5.845   0.964   0.788   9.628
   28        2.032   5.845   0.955   0.790   9.622
   29        2.035   5.850   0.974   0.798   9.657
   30        2.033   5.845   0.969   0.795   9.643
   31        2.034   5.848   0.971   0.793   9.645
   32        2.031   5.843   0.944   0.789   9.607
   33        1.575   3.495   0.000   0.000   5.070
   34        1.577   3.510   0.000   0.000   5.087
   35        1.577   3.513   0.000   0.000   5.090
   36        1.577   3.501   0.000   0.000   5.079
   37        1.576   3.503   0.000   0.000   5.079
   38        1.578   3.516   0.000   0.000   5.094
   39        1.578   3.502   0.000   0.000   5.081
   40        1.577   3.510   0.000   0.000   5.087
   41        1.577   3.511   0.000   0.000   5.088
   42        1.578   3.516   0.000   0.000   5.094
   43        1.577   3.513   0.000   0.000   5.091
   44        1.579   3.520   0.000   0.000   5.099
   45        1.578   3.512   0.000   0.000   5.090
   46        1.580   3.507   0.000   0.000   5.088
   47        1.580   3.526   0.000   0.000   5.107
   48        1.579   3.513   0.000   0.000   5.092
   49        1.580   3.521   0.000   0.000   5.101
   50        1.575   3.489   0.000   0.000   5.064
   51        1.578   3.505   0.000   0.000   5.083
   52        1.581   3.515   0.000   0.000   5.096
   53        1.580   3.521   0.000   0.000   5.101
   54        1.578   3.497   0.000   0.000   5.075
   55        1.577   3.502   0.000   0.000   5.079
   56        1.581   3.519   0.000   0.000   5.099
   57        1.579   3.509   0.000   0.000   5.087
   58        1.579   3.519   0.000   0.000   5.098
   59        1.576   3.505   0.000   0.000   5.081
   60        1.577   3.505   0.000   0.000   5.082
   61        1.578   3.510   0.000   0.000   5.088
   62        1.579   3.514   0.000   0.000   5.093
   63        1.578   3.516   0.000   0.000   5.094
   64        1.578   3.519   0.000   0.000   5.097
   65        1.578   3.504   0.000   0.000   5.082
   66        1.580   3.516   0.000   0.000   5.096
   67        1.577   3.505   0.000   0.000   5.082
   68        1.574   3.501   0.000   0.000   5.075
   69        1.575   3.495   0.000   0.000   5.070
   70        1.577   3.505   0.000   0.000   5.083
   71        1.576   3.503   0.000   0.000   5.078
   72        1.574   3.471   0.000   0.000   5.045
   73        1.577   3.497   0.000   0.000   5.073
   74        1.578   3.517   0.000   0.000   5.095
   75        1.578   3.505   0.000   0.000   5.083
   76        1.580   3.522   0.000   0.000   5.102
   77        1.578   3.522   0.000   0.000   5.100
   78        1.577   3.507   0.000   0.000   5.084
   79        1.576   3.501   0.000   0.000   5.077
   80        1.578   3.499   0.000   0.000   5.077
   81        1.581   3.513   0.000   0.000   5.094
   82        1.581   3.530   0.000   0.000   5.111
   83        1.576   3.493   0.000   0.000   5.069
   84        1.579   3.518   0.000   0.000   5.097
   85        1.578   3.512   0.000   0.000   5.090
   86        1.577   3.500   0.000   0.000   5.077
   87        1.577   3.502   0.000   0.000   5.080
   88        1.577   3.513   0.000   0.000   5.090
   89        1.581   3.524   0.000   0.000   5.105
   90        1.582   3.524   0.000   0.000   5.106
   91        1.579   3.514   0.000   0.000   5.092
   92        1.577   3.509   0.000   0.000   5.086
   93        1.580   3.512   0.000   0.000   5.092
   94        1.576   3.503   0.000   0.000   5.079
   95        1.578   3.515   0.000   0.000   5.093
--------------------------------------------------
tot        164.557 408.011  30.598  26.040 629.205



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.004   0.005
    2       -0.000  -0.000   0.000   0.002   0.002
    3       -0.000  -0.000   0.000   0.005   0.005
    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       -0.003  -0.009   0.025   0.864   0.878
   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   0.001   0.001
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000  -0.003  -0.003
   15        0.000   0.000  -0.000  -0.002  -0.003
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.000   0.006  -0.036  -0.658  -0.689
   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  -0.010  -0.104  -0.114
   21       -0.000  -0.001  -0.004  -0.021  -0.026
   22        0.000   0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000  -0.001
   24       -0.000   0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000  -0.002  -0.002
   27       -0.000   0.000   0.000  -0.001  -0.001
   28       -0.000   0.000  -0.000  -0.003  -0.003
   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  -0.000  -0.000  -0.000
   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   0.001   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   0.000   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   0.000   0.000   0.000   0.000
   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   0.001   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   0.004   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.012   0.000   0.000  -0.013
   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  -0.003   0.000   0.000  -0.003
   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   0.016   0.000   0.000   0.017
   78       -0.000  -0.000   0.000   0.000  -0.000
   79        0.000   0.008   0.000   0.000   0.008
   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   0.005   0.000   0.000   0.005
   83        0.000   0.004   0.000   0.000   0.004
   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   0.000   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   0.023  -0.025   0.080   0.075

    CHARGE:  cpu time      0.0750: real time      0.0750
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.9217: real time     54.9544
    FORNL :  cpu time      0.6473: real time      0.6479
    STRESS:  cpu time      1.9633: real time      1.9644
    FORCOR:  cpu time      0.2710: real time      0.2711
    FORHAR:  cpu time      0.0245: real time      0.0245
    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  -18230.30763-18350.13072-18362.78068   -61.17647    -3.68606   -38.70694
  Hartree  3669.11473  3607.00418  3600.88442   -39.11501    -8.16643   -22.04067
  E(xc)   -2770.97011 -2771.21348 -2771.27145    -0.00235     0.01625    -0.02944
  Local   -1670.07272 -1491.46221 -1472.29525   101.64204    13.93729    59.38129
  n-local   719.38459   722.41090   723.26293    -0.32200     0.25486     0.15544
  augment  -575.78291  -574.69864  -574.59962    -1.75503    -0.72577     0.06870
  Kinetic 15527.40596 15527.53899 15523.72506    -0.78705    -1.44893     0.38001
  Fock     -980.67960  -980.15863  -979.94153     4.15788     1.20083     0.24925
  -------------------------------------------------------------------------------------
  Total      48.26440    49.46248    47.15597     2.64201     1.38204    -0.54236
  in kB      62.57101    64.12424    61.13403     3.42515     1.79171    -0.70312
  external pressure =       62.61 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
 -----------------------------------------------------------------------------------------------
   -.335E+01 -.444E+02 -.276E+02   0.297E+01 0.441E+02 0.277E+02   0.114E+00 0.393E+00 0.297E-01   0.877E-03 0.106E-02 0.814E-03
   0.317E+02 -.508E+01 -.379E+02   -.329E+02 0.644E+01 0.387E+02   0.111E+00 -.388E+00 -.369E+00   -.129E-02 -.946E-03 0.415E-03
   0.262E+02 -.190E+02 0.190E+01   -.268E+02 0.191E+02 -.157E+01   0.523E+00 -.733E+00 0.691E-01   -.197E-02 0.130E-02 0.549E-03
   0.580E+00 -.675E+01 -.359E+02   -.678E+00 0.715E+01 0.365E+02   0.959E-01 -.673E+00 0.449E+00   -.724E-03 0.506E-03 -.262E-03
   -.541E+02 -.390E+02 -.389E+02   0.549E+02 0.393E+02 0.399E+02   0.401E+00 0.181E+00 -.334E+00   0.129E-02 -.163E-02 -.920E-03
   0.300E+02 0.323E+02 -.640E+02   -.293E+02 -.334E+02 0.654E+02   -.374E+00 0.888E+00 -.803E+00   0.156E-02 -.964E-03 -.545E-03
   0.368E+02 0.265E+02 -.123E+02   -.370E+02 -.269E+02 0.138E+02   -.178E+00 -.238E+00 -.684E+00   -.910E-03 0.842E-03 -.150E-03
   -.527E+02 -.610E+02 -.228E+00   0.530E+02 0.612E+02 -.973E-01   0.577E+00 0.484E+00 -.215E+00   0.184E-02 0.159E-02 0.994E-03
   0.403E+02 -.187E+03 -.180E+03   -.415E+02 0.187E+03 0.179E+03   0.168E+01 0.140E+01 0.162E+01   0.429E-02 -.481E-02 0.515E-02
   0.674E+02 0.343E+02 -.106E+02   -.681E+02 -.351E+02 0.115E+02   0.280E+00 0.689E+00 -.510E+00   -.204E-02 -.119E-02 0.113E-02
   0.348E+02 -.580E+02 0.296E+02   -.339E+02 0.587E+02 -.308E+02   -.682E+00 -.461E+00 0.733E+00   0.191E-03 0.176E-02 -.927E-03
   0.694E+02 -.519E+02 0.461E+02   -.706E+02 0.534E+02 -.476E+02   0.605E+00 -.159E+00 0.699E+00   -.219E-02 -.280E-03 -.589E-03
   0.249E+02 -.529E+01 -.204E+02   -.256E+02 0.531E+01 0.202E+02   0.241E+00 -.650E+00 0.566E+00   -.797E-03 0.572E-03 -.555E-03
   0.168E+00 0.216E+02 -.239E+02   -.293E+00 -.214E+02 0.247E+02   -.790E-02 -.207E-01 -.231E+00   -.179E-02 -.573E-03 -.156E-02
   -.158E+02 0.289E+02 -.441E+02   0.167E+02 -.292E+02 0.441E+02   -.473E+00 -.228E+00 0.639E+00   0.953E-03 0.177E-02 -.134E-02
   -.295E+02 -.269E+02 -.331E+01   0.292E+02 0.279E+02 0.384E+01   0.108E+00 -.435E-01 -.647E+00   -.150E-02 -.186E-02 0.957E-03
   -.162E+03 0.139E+03 -.150E+03   0.163E+03 -.139E+03 0.150E+03   0.428E+00 -.264E+00 0.114E+01   0.507E-02 -.240E-02 0.259E-02
   0.237E+02 0.604E+02 0.147E+02   -.229E+02 -.612E+02 -.146E+02   -.386E+00 -.334E+00 -.664E+00   0.153E-02 0.126E-02 0.125E-02
   0.242E+01 -.883E+01 0.178E+02   -.272E+01 0.813E+01 -.183E+02   -.755E-01 0.257E+00 -.156E+00   -.410E-03 0.766E-03 0.230E-03
   -.166E+03 -.125E+03 0.153E+03   0.164E+03 0.125E+03 -.152E+03   0.146E+01 0.455E+00 -.126E+01   0.342E-02 0.104E-03 -.388E-03
   0.797E+02 0.173E+03 0.159E+03   -.777E+02 -.170E+03 -.159E+03   -.544E+00 -.238E+01 -.131E+01   -.323E-03 -.282E-02 -.954E-03
   -.454E+01 0.337E+02 0.303E+02   0.440E+01 -.339E+02 -.311E+02   0.111E+00 -.592E+00 -.299E+00   -.117E-02 0.401E-03 0.133E-03
   -.391E+02 -.256E+02 0.413E+01   0.393E+02 0.255E+02 -.417E+01   0.347E+00 0.441E+00 0.282E+00   0.811E-03 0.815E-03 -.899E-03
   0.293E+02 -.327E+02 0.333E+02   -.289E+02 0.333E+02 -.327E+02   -.623E+00 0.983E-01 0.258E+00   0.161E-03 -.116E-03 -.170E-02
   0.368E+02 0.337E+02 0.426E+02   -.367E+02 -.331E+02 -.412E+02   -.500E+00 -.737E+00 -.131E+01   -.106E-02 -.576E-03 -.929E-03
   -.599E+00 0.392E+02 -.450E+01   -.593E+00 -.396E+02 0.463E+01   0.112E+00 -.550E+00 0.896E-01   -.170E-02 0.191E-02 0.678E-03
   -.414E+02 0.206E+02 0.427E+02   0.398E+02 -.213E+02 -.440E+02   0.556E+00 0.299E+00 0.311E+00   -.113E-02 -.799E-03 0.137E-02
   -.195E+02 0.317E+02 0.354E+02   0.199E+02 -.327E+02 -.367E+02   -.245E+00 0.495E+00 0.471E+00   0.136E-02 0.921E-03 0.975E-03
   -.102E+02 -.286E+02 0.135E+02   0.971E+01 0.295E+02 -.132E+02   0.502E+00 -.227E+00 -.180E+00   -.363E-03 -.616E-03 -.831E-03
   -.300E+02 0.485E+02 0.255E+02   0.307E+02 -.496E+02 -.246E+02   -.129E+00 -.221E+00 -.176E+00   0.121E-02 -.878E-03 -.156E-02
   -.816E+01 0.849E+01 -.957E+00   0.877E+01 -.882E+01 0.175E+01   0.278E+00 -.162E-01 -.425E+00   0.558E-03 0.312E-03 -.918E-03
   0.549E+01 0.122E+02 0.156E+02   -.602E+01 -.125E+02 -.152E+02   -.507E-01 0.175E+00 -.438E+00   -.545E-03 0.613E-03 -.646E-03
   0.947E+01 0.159E+02 0.959E+01   -.932E+01 -.167E+02 -.105E+02   -.147E+00 0.732E-01 0.849E+00   -.127E-02 -.584E-03 0.450E-03
   -.363E+02 0.414E+02 0.144E+02   0.364E+02 -.410E+02 -.159E+02   0.183E+00 -.623E+00 0.139E+01   -.474E-03 0.938E-03 0.151E-02
   -.422E+02 0.215E+01 0.292E+02   0.436E+02 -.257E+01 -.294E+02   -.124E+01 -.241E-01 0.388E+00   0.571E-03 -.554E-03 -.103E-03
   0.219E+02 0.567E+02 0.597E+01   -.210E+02 -.569E+02 -.516E+01   -.644E+00 0.290E-01 -.465E+00   -.266E-03 -.571E-03 0.482E-03
   0.221E+02 -.793E+01 0.208E+01   -.237E+02 0.754E+01 -.206E+01   0.125E+01 0.975E+00 0.219E+00   -.725E-03 0.630E-03 0.211E-03
   -.390E+02 -.433E+02 0.141E+02   0.398E+02 0.443E+02 -.143E+02   -.826E+00 -.728E+00 0.311E+00   0.578E-03 -.872E-04 0.529E-03
   0.424E+01 -.304E+00 0.393E+02   -.196E+01 0.534E+00 -.401E+02   -.148E+01 0.817E-01 0.113E+01   -.642E-03 -.345E-03 -.837E-03
   0.293E+00 0.359E+01 0.702E+00   -.675E+00 -.340E+01 -.310E+00   0.709E+00 0.163E+00 0.143E+00   -.601E-03 -.405E-04 -.380E-04
   -.278E+01 0.735E+01 0.101E+02   0.227E+01 -.811E+01 -.105E+02   0.620E+00 0.308E+00 0.350E+00   0.136E-03 0.493E-03 -.748E-04
   -.969E+00 -.380E+01 -.126E+02   0.191E+01 0.509E+01 0.124E+02   -.584E+00 -.120E+01 0.357E+00   -.625E-03 -.413E-03 -.412E-03
   -.133E+01 0.483E+01 -.581E+01   0.940E+00 -.460E+01 0.706E+01   0.194E+00 0.117E-01 -.182E+01   0.170E-05 0.137E-03 -.933E-03
   -.334E+02 -.409E+01 -.311E+02   0.333E+02 0.451E+01 0.308E+02   -.425E+00 -.388E+00 0.765E-01   -.546E-03 -.164E-02 -.881E-03
   0.175E+01 -.894E+01 -.189E+01   -.226E+01 0.933E+01 0.195E+01   0.810E-01 0.167E+00 0.622E+00   0.764E-03 0.105E-02 0.350E-03
   0.576E+02 -.621E+02 0.817E+01   -.586E+02 0.635E+02 -.690E+01   -.113E+00 -.445E+00 -.105E+01   -.120E-02 0.837E-03 -.516E-03
   -.191E+01 0.270E+02 0.356E+02   0.195E+01 -.262E+02 -.372E+02   -.232E-01 -.652E+00 0.845E+00   0.621E-03 -.442E-03 -.386E-03
   0.160E+02 -.890E+01 -.583E+01   -.156E+02 0.783E+01 0.739E+01   -.816E+00 0.188E+01 -.146E+01   -.152E-03 0.340E-03 -.264E-03
   0.768E+01 -.173E+02 0.432E+01   -.708E+01 0.176E+02 -.306E+01   -.761E+00 -.167E+00 -.874E+00   -.483E-03 0.529E-04 -.209E-03
   -.105E+02 0.777E+01 -.869E+01   0.115E+02 -.856E+01 0.957E+01   -.969E+00 0.724E+00 -.702E+00   0.534E-03 -.455E-03 -.896E-03
   0.142E+02 0.425E+01 -.269E+02   -.150E+02 -.436E+01 0.293E+02   0.639E+00 0.619E+00 -.180E+01   -.971E-05 -.482E-04 -.428E-03
   0.229E+02 -.154E+02 0.517E+01   -.255E+02 0.167E+02 -.536E+01   0.232E+01 -.620E+00 -.257E+00   -.450E-03 0.391E-03 -.221E-03
   -.147E+02 -.106E+02 0.666E+00   0.146E+02 0.113E+02 -.184E+01   0.131E+00 -.106E+01 0.130E+01   0.128E-03 -.120E-03 -.460E-03
   0.453E+02 0.291E+02 -.698E+02   -.467E+02 -.310E+02 0.728E+02   0.120E+01 0.125E+01 -.268E+01   -.123E-03 -.894E-03 0.901E-03
   0.159E+02 0.205E+02 -.141E+02   -.165E+02 -.211E+02 0.149E+02   0.337E+00 0.183E+00 -.853E+00   -.110E-02 0.209E-03 0.219E-04
   0.333E+01 -.160E+02 0.181E+02   -.530E+01 0.174E+02 -.211E+02   0.188E+01 -.754E+00 0.250E+01   0.197E-04 0.101E-02 0.338E-04
   -.210E+02 -.192E+02 0.467E+02   0.222E+02 0.184E+02 -.487E+02   -.124E+01 0.375E+00 0.156E+01   0.428E-03 0.503E-03 -.791E-03
   0.624E+01 -.145E+02 0.787E+00   -.735E+01 0.156E+02 -.171E+00   0.616E+00 -.930E+00 -.108E+01   0.481E-03 0.548E-03 -.346E-03
   0.452E+01 -.293E+01 -.147E+02   -.516E+01 0.240E+01 0.154E+02   0.103E+01 0.103E+00 -.598E+00   -.106E-03 -.195E-04 -.650E-04
   -.825E+01 0.468E+02 -.335E+02   0.880E+01 -.474E+02 0.327E+02   -.496E+00 0.101E+01 0.304E+00   0.186E-02 0.603E-03 -.331E-03
   0.194E+02 0.696E+01 -.261E+02   -.211E+02 -.863E+01 0.271E+02   0.156E+01 0.160E+01 -.367E+00   -.859E-04 0.896E-03 0.356E-03
   -.551E+01 -.489E+01 -.181E+02   0.785E+01 0.422E+01 0.195E+02   -.170E+01 0.368E-01 -.111E+01   -.943E-03 -.225E-03 0.234E-03
   0.972E+00 -.285E+02 -.199E+02   -.250E+01 0.281E+02 0.174E+02   0.110E+01 -.268E+00 0.194E+01   0.138E-02 -.416E-03 0.125E-02
   0.172E+01 -.418E+02 -.239E+02   0.145E+00 0.431E+02 0.231E+02   -.104E+01 -.169E+01 0.452E+00   -.575E-03 0.115E-04 0.141E-02
   0.210E+02 0.144E+02 -.105E+02   -.221E+02 -.155E+02 0.108E+02   0.822E+00 0.714E+00 -.873E+00   -.127E-02 -.641E-03 0.148E-03
   0.192E+02 -.115E+02 0.126E+01   -.207E+02 0.100E+02 0.212E+00   0.135E+01 0.119E+01 -.102E+01   -.923E-03 -.995E-04 0.199E-03
   -.187E+02 -.949E+01 -.378E+02   0.204E+02 0.920E+01 0.400E+02   -.186E+01 0.923E-01 -.160E+01   0.174E-03 -.383E-03 0.128E-03
   -.122E+02 -.109E+02 -.960E+02   0.115E+02 0.112E+02 0.968E+02   0.430E+00 -.292E-01 -.290E+00   0.165E-02 -.107E-02 0.104E-03
   0.126E+02 0.227E+02 -.148E+02   -.125E+02 -.231E+02 0.147E+02   0.139E+00 0.503E+00 0.811E-01   0.192E-03 -.710E-04 0.275E-03
   -.144E+01 -.782E+01 -.777E+01   0.230E+01 0.704E+01 0.762E+01   -.815E+00 0.108E+01 0.154E+00   -.745E-03 0.649E-03 0.118E-03
   -.137E+02 -.930E+02 0.722E+01   0.118E+02 0.930E+02 -.714E+01   0.184E+01 0.734E+00 -.107E+00   0.128E-02 0.138E-02 -.403E-03
   0.122E+03 0.129E+02 0.299E+02   -.125E+03 -.117E+02 -.315E+02   0.159E+01 -.157E+01 0.144E+01   -.162E-02 -.103E-02 0.241E-03
   0.369E+01 0.209E+02 0.608E+01   -.326E+01 -.210E+02 -.665E+01   -.314E+00 0.320E-02 0.771E+00   -.107E-02 0.486E-04 0.448E-03
   0.305E+02 -.312E+02 0.280E+02   -.315E+02 0.323E+02 -.290E+02   0.909E+00 -.111E+01 0.101E+01   -.364E-03 0.342E-03 -.593E-03
   0.263E+02 0.374E+01 0.324E+02   -.277E+02 -.344E+01 -.345E+02   0.126E+01 -.688E+00 0.174E+01   -.649E-03 -.381E-03 -.169E-03
   0.219E+02 -.127E+02 -.228E+02   -.228E+02 0.136E+02 0.240E+02   0.541E+00 -.705E+00 -.405E+00   -.458E-03 -.184E-04 -.217E-03
   -.161E+02 0.784E+01 -.973E+01   0.151E+02 -.538E+01 0.792E+01   0.713E+00 -.187E+01 0.130E+01   -.689E-03 0.102E-02 -.875E-03
   -.846E+01 -.705E+01 -.193E+02   0.927E+01 0.785E+01 0.198E+02   -.122E+01 -.733E+00 -.403E+00   0.796E-03 0.117E-02 0.305E-03
   -.840E+02 -.268E+02 0.121E+02   0.830E+02 0.284E+02 -.120E+02   0.158E+01 -.106E+01 -.128E+00   0.502E-03 -.162E-02 0.176E-02
   0.157E+02 0.939E+02 0.550E+02   -.169E+02 -.931E+02 -.593E+02   0.637E+00 -.106E+01 0.344E+01   0.159E-02 -.103E-02 0.130E-02
   -.243E+01 -.317E+02 0.219E+02   0.464E+01 0.340E+02 -.233E+02   -.210E+01 -.845E+00 0.141E+01   -.170E-03 0.764E-03 0.946E-04
   -.805E+01 0.172E+01 -.104E+01   0.564E+01 -.483E+01 0.443E+01   0.213E+01 0.247E+01 -.303E+01   0.431E-03 0.124E-03 -.279E-03
   -.464E+00 0.166E+01 0.808E+02   -.210E+00 -.114E+01 -.786E+02   0.467E+00 -.442E+00 -.248E+01   0.791E-03 -.587E-03 -.153E-02
   0.821E-01 0.211E+02 0.276E+01   0.172E+01 -.189E+02 -.922E+00   -.172E+01 -.243E+01 -.118E+01   -.300E-03 -.346E-03 -.352E-03
   -.180E+02 0.120E+02 0.575E+00   0.196E+02 -.130E+02 -.150E+00   -.833E+00 0.939E+00 -.320E+00   -.438E-03 0.363E-03 -.130E-03
   -.563E+01 -.177E+02 0.251E+01   0.618E+01 0.185E+02 -.323E+01   -.920E+00 -.963E+00 0.136E+00   0.455E-03 -.908E-04 -.312E-03
   0.177E+02 0.793E+01 0.145E+01   -.182E+02 -.836E+01 -.192E+01   0.576E+00 0.208E+00 0.238E+00   -.460E-04 -.373E-03 -.414E-03
   -.478E+01 0.880E+01 -.167E+01   0.525E+01 -.871E+01 0.231E+01   0.882E-01 0.337E-01 -.893E+00   -.601E-03 0.560E-04 -.443E-03
   -.161E+02 0.986E+01 -.185E+02   0.155E+02 -.108E+02 0.202E+02   0.955E+00 0.821E+00 -.105E+01   0.148E-03 0.911E-03 0.439E-03
   -.628E+01 0.253E+02 0.229E+02   0.572E+01 -.267E+02 -.240E+02   0.531E+00 0.101E+01 0.103E+01   0.214E-03 -.279E-04 0.110E-03
   -.113E+02 -.171E+02 0.139E+02   0.121E+02 0.176E+02 -.135E+02   -.523E+00 -.571E-01 -.468E+00   0.433E-03 0.490E-03 -.225E-03
   -.169E+02 0.370E+01 -.256E+01   0.174E+02 -.421E+01 0.206E+01   -.509E+00 0.356E+00 0.377E+00   0.916E-04 -.507E-03 -.902E-03
   -.104E+02 0.278E+02 -.431E+01   0.115E+02 -.293E+02 0.329E+01   -.115E+01 0.155E+01 0.324E+00   0.614E-03 0.175E-05 -.860E-03
   -.225E+01 -.601E+01 0.850E+00   0.273E+01 0.629E+01 -.106E+01   -.486E+00 -.317E+00 -.713E-03   -.786E-04 0.416E-03 -.122E-03
   -.487E+01 0.867E+01 -.766E+01   0.510E+01 -.102E+02 0.870E+01   -.623E+00 0.147E+01 -.132E+01   0.620E-04 0.524E-03 -.431E-03
 -----------------------------------------------------------------------------------------------
   -.110E+02 0.427E+01 0.877E+01   -.409E-12 0.194E-12 0.119E-12   0.910E+01 -.335E+01 -.518E+01   0.236E-02 -.217E-02 -.148E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.40375      0.05713     -0.01145        -0.220688      0.152442      0.147230
      8.06538      2.74864     -0.05681        -1.146359      0.919607      0.242483
      8.09469      0.07142      2.55183         0.098824     -0.844567      0.358652
      0.01673      0.09466     10.56812        -0.001806     -0.472799      1.261496
      2.61815      2.69351     -0.07069         1.392488      0.571823      0.599146
      5.37831      5.33920      0.01682         0.186645      0.104669      0.377490
      8.08623      8.12655     10.69591        -0.440688     -0.644774      0.569177
      2.63247     -0.08905      2.68740         1.079912      0.798069     -0.618102
      5.22789      2.53071      2.66708         1.639542      1.357813     -0.091479
      8.07860      5.41798      2.67985        -0.354495      0.138281      0.223106
      5.40876     10.64067      5.34778         0.002254      0.117174     -0.195026
      8.05701      2.68694      5.29186        -0.366173      1.374803     -0.699528
      8.05522      0.10233      7.94413        -0.500433     -0.821688      0.522972
      0.00068      5.40677      0.02524        -0.141881      0.127419      0.546434
      2.75586      8.09517      0.02974         0.270147     -0.573667      0.940737
      0.04640      2.67613      2.66484        -0.107198      1.003161     -0.333596
      2.58071      5.40301      2.65828         0.762701      0.071010      0.148031
      5.40215      8.05408      2.70318         0.250984     -1.205034     -0.778929
     -0.00117      0.05979      5.33697        -0.414931     -0.378995     -0.727295
      2.60162      2.63705      5.45179         0.054204      0.146432     -0.231073
      5.36731      5.51044      5.50519         1.383613     -0.335055     -0.796631
      8.08369      8.11831      5.37923         0.023929     -0.961953     -1.207175
      2.68596      0.03103      8.04726         0.624299      0.486378      0.340567
      5.37671      2.70189      7.96298        -0.338861      0.719662      0.970807
      8.05273      5.44393      8.06304        -0.544191     -0.403025     -0.283000
      0.03308      8.15427      2.65171        -1.078210     -1.152379      0.256167
      0.01104      5.46244      5.39374        -0.928964     -0.239903     -0.900936
      2.66380      8.09402      5.42421         0.088290     -0.289647     -0.787664
     -0.04367      2.79315      7.98439         0.195324      0.602880      0.070627
      2.63690      5.49359      8.08735         0.542737     -1.365310      0.759402
      5.34698      8.11314      8.11910         0.995382     -0.362333      0.245903
      0.02500      8.10454      8.09417        -0.606492     -0.018457     -0.093819
      9.44983      4.18640      4.07576        -0.016737     -0.777264      0.079557
      1.29551      6.80563      4.10069         0.320102     -0.260232      0.177586
      1.31713      4.20188      6.71905         0.002836     -0.452545      0.233203
      6.66146      6.65644      3.97370         0.173365     -0.168969      0.289269
      9.43125      9.44630      3.96332        -0.142334      0.754354      0.283857
      1.37572      1.28637      3.96181        -0.200008      0.172090      0.165954
      6.61331      4.00039      6.62508         0.597109      0.341092      0.557262
      9.38001      6.75414      6.68033         0.448430      0.391736      0.565909
      1.28339      9.55735      6.73204         0.207203     -0.419126      0.078559
      9.34175      4.04949      9.38988         0.275737     -0.093126      0.203984
      1.35106      6.78139      9.50974        -0.174154      0.257278     -0.866464
      1.40418      3.96585      1.34618        -0.568848     -0.037621     -0.268307
      4.03748      9.27398      3.96523        -0.419047      0.590492      0.787911
      6.92764      1.04632      4.07096        -1.218891      0.916560      0.063584
      4.01277      6.75306      6.93991         0.017701      0.076902     -0.571622
      6.72082      9.33306      6.71217        -0.593224      1.117854     -0.126006
      9.42276      1.42648      6.54380        -0.282159      0.033036      0.260408
      3.97914      4.07855      9.23156        -0.171166      0.050252      0.066942
      6.70858      6.71315      9.27900        -0.084678      0.608724      0.312399
      9.47655      9.34960      9.37979         0.109701      0.660532     -0.495178
      1.34757      1.46921      9.23744         0.011576     -0.591015      0.309715
      6.84180      4.16052      1.23917        -0.043394     -0.499648     -0.010071
      9.43611      6.86087      1.32055        -0.157274     -0.369780     -0.237269
      1.39376      9.33377      1.34359         0.195713      0.510334     -0.144857
      4.01522      1.35735      6.80397        -0.193438     -0.406857     -0.259922
      4.10901      9.43941      9.43638        -0.417000      0.017914     -0.641085
      6.72083      1.45653      9.31360         0.558800     -0.423596      0.072955
      4.05972      6.66150      1.51551         0.001338      0.557278     -0.501316
      6.79248      9.47676      1.24225         0.030028      0.159233      0.566535
      9.32736      1.48615      1.15542         0.395901     -0.637990      0.197586
      3.88977      1.32157      1.40209        -0.291066     -0.808358     -0.330385
      6.61247      1.44496      1.33419         0.689715     -0.584242     -0.355219
      9.51532      4.14388      1.44471        -0.189824     -0.290823     -0.693477
      9.45212      1.43893      3.86245         0.060778     -0.138617      0.301248
      1.29769      1.30557      1.18806        -0.439268     -0.196078      0.357820
      4.06038      3.95598      1.23391        -0.189829      0.306244      0.506271
      6.71083      6.78969      1.26196         0.267266      0.164154     -0.005605
      9.47310      9.50246      1.25387        -0.084972      0.461144      0.031167
      4.00377      1.18520      4.16112         0.231930      0.806238     -0.048070
      6.80520      4.00861      4.00632        -0.945045     -0.589700      0.144531
      9.37842      6.82855      3.98504         0.086318     -0.164787      0.316003
      6.69609      1.33080      6.63464         0.081343     -0.139681      0.108647
      9.35311      4.12928      6.74726         0.051954     -0.502608     -0.148928
      9.45852      1.32655      9.15913        -0.300255      0.175257      0.699314
      1.35626      6.67518      1.39372        -0.217720      0.315148     -0.322667
      4.14325      9.39968      1.32173        -0.618487     -0.033225      0.069599
      1.33422      3.91443      4.09668         0.863212      0.407496     -0.090152
      4.02142      6.66845      4.28089        -0.449132     -0.454282     -0.316680
      6.74391      9.19061      3.98475        -0.215005      1.396210      0.262067
      1.31977      1.46884      6.66800         0.045159     -0.267882     -0.109082
      3.97468      4.05469      6.53607        -0.144985      0.021076     -0.640477
      6.70281      6.80315      6.63786        -0.199416     -0.600608      0.487282
      9.32614      9.48472      6.69272         0.696478      0.014169      0.057516
      4.08614      1.41043      9.48521        -0.517835     -0.341569     -0.588686
      6.66785      4.08308      9.33890         0.238737     -0.191135     -0.201942
      9.35772      6.70930      9.40347         0.586674      0.123113     -0.392636
      1.31408      9.42614      4.01949         0.521869     -0.030668      0.491720
      1.33745      6.88535      6.78859         0.036816     -0.243940      0.051376
      3.97568      9.37360      6.72936         0.208298      0.407678     -0.171549
      1.27779      4.12390      9.38920        -0.057103     -0.105444     -0.076868
      4.05064      6.74965      9.58045        -0.295338      0.309238     -0.669754
      6.78014      9.49415      9.35745        -0.079101     -0.089802     -0.220358
      1.46714      9.45947      9.42517        -0.495256      0.166358     -0.489280
 -----------------------------------------------------------------------------------
    total drift:                                0.070768     -0.046992      0.078613


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1017.68026861 eV

  energy  without entropy=    -1017.68026861  energy(sigma->0) =    -1017.68026861

 d Force = 0.1802924E+00[ 0.208E-02, 0.359E+00]  d Energy = 0.1822255E+00-0.193E-02
 d Force = 0.1514940E+02[ 0.118E+02, 0.185E+02]  d Ewald  = 0.1514754E+02 0.186E-02


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


    POTLOK:  cpu time      3.9646: real time      3.9665


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




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


    WAVPRE:  cpu time      0.0277: real time      0.0916
    FEWALD:  cpu time      0.0045: real time      0.0045

 real space projection operators:
  total allocation   :      64579.69 KBytes
  max/ min on nodes  :       4803.62       3687.88

    ORTHCH:  cpu time      0.2124: real time      0.2124
     LOOP+:  cpu time   1304.8583: real time   1306.2183


--------------------------------------- Ionic step       15  -------------------------------------------




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


    POTLOK:  cpu time      0.2664: real time      0.2671
    SETDIJ:  cpu time      3.6976: real time      3.6992
     EDDAV:  cpu time     26.2639: real time     26.2823
       DOS:  cpu time      0.0013: real time      0.0023
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.3068: real time     30.3284

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) : 0.1364558E+02  (-0.8336184E+02)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.5120778 magnetization       0.0806028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10799.80290705
  -exchange      EXHF   =      2067.91820034
  -V(xc)+E(xc)   XCENC  =      1528.63856021
  PAW double counting   =     61378.40027577   -60769.73611293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4678.47454407
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.03466578 eV

  energy without entropy =    -1004.03466578  energy(sigma->0) =    -1004.03466578
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2814: real time      0.2960
    SETDIJ:  cpu time      3.7186: real time      3.7207
     EDDAV:  cpu time     27.4014: real time     27.4194
       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     31.4816: real time     31.5162

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.1439584E+02  (-0.7016392E+01)
 number of electron     762.0000029 magnetization       0.0000000
 augmentation part      -16.5055597 magnetization       0.0757114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10779.60607660
  -exchange      EXHF   =      2065.89638781
  -V(xc)+E(xc)   XCENC  =      1527.53926036
  PAW double counting   =     61456.98392801   -60848.18179158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4710.08407479
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.43050484 eV

  energy without entropy =    -1018.43050484  energy(sigma->0) =    -1018.43050484
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2791: real time      0.2942
    SETDIJ:  cpu time      3.7232: real time      3.7253
     EDDAV:  cpu time     27.6673: real time     27.6878
       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     31.7485: real time     31.7864

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.1132432E+01  (-0.6839348E+00)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.3068914 magnetization       0.0535105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10793.89864595
  -exchange      EXHF   =      2072.20151358
  -V(xc)+E(xc)   XCENC  =      1528.55816692
  PAW double counting   =     61399.51075553   -60790.34059436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4704.61599479
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.56293711 eV

  energy without entropy =    -1019.56293711  energy(sigma->0) =    -1019.56293711
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2951
    SETDIJ:  cpu time      3.7315: real time      3.7336
     EDDAV:  cpu time     28.0564: real time     28.0769
       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     32.1461: real time     32.1852

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.7015979E-01  (-0.1622618E+00)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2608719 magnetization       0.0440922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10798.71591070
  -exchange      EXHF   =      2070.54400266
  -V(xc)+E(xc)   XCENC  =      1528.76692755
  PAW double counting   =     61334.43073717   -60725.54311133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.99728462
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.49277732 eV

  energy without entropy =    -1019.49277732  energy(sigma->0) =    -1019.49277732
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2942
    SETDIJ:  cpu time      3.7270: real time      3.7288
     EDDAV:  cpu time     27.7451: real time     27.7651
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8333: real time     31.8676

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.2328285E-01  (-0.7186369E-01)
 number of electron     762.0000039 magnetization       0.0000000
 augmentation part      -16.3340167 magnetization       0.0389028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10797.97778146
  -exchange      EXHF   =      2069.46527066
  -V(xc)+E(xc)   XCENC  =      1528.63922936
  PAW double counting   =     61294.38298680   -60685.87850838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.16911911
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.51606018 eV

  energy without entropy =    -1019.51606018  energy(sigma->0) =    -1019.51606018
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2948
    SETDIJ:  cpu time      3.7203: real time      3.7222
     EDDAV:  cpu time     28.3544: real time     28.3736
       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     32.4480: real time     32.4691

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.9838589E-02  (-0.2464138E-01)
 number of electron     762.0000040 magnetization       0.0000000
 augmentation part      -16.3296027 magnetization       0.0384616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10799.60484957
  -exchange      EXHF   =      2070.26227961
  -V(xc)+E(xc)   XCENC  =      1528.75288197
  PAW double counting   =     61265.22645517   -60656.73933515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.44519274
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.52589877 eV

  energy without entropy =    -1019.52589877  energy(sigma->0) =    -1019.52589877
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2962
    SETDIJ:  cpu time      3.7203: real time      3.7217
     EDDAV:  cpu time     28.1306: real time     28.1506
       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      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2106: real time     32.2470

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.7869942E-02  (-0.1091652E-01)
 number of electron     762.0000041 magnetization       0.0000000
 augmentation part      -16.3387306 magnetization       0.0395682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10799.48164730
  -exchange      EXHF   =      2069.92259038
  -V(xc)+E(xc)   XCENC  =      1528.74746544
  PAW double counting   =     61246.75873685   -60638.29483894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.20793708
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.53376871 eV

  energy without entropy =    -1019.53376871  energy(sigma->0) =    -1019.53376871
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2953
    SETDIJ:  cpu time      3.7235: real time      3.7256
     EDDAV:  cpu time     28.2806: real time     28.3008
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0761: real time      0.0761
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.3605: real time     32.4002

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) :-0.3360061E-02  (-0.4122453E-02)
 number of electron     762.0000041 magnetization       0.0000000
 augmentation part      -16.3357660 magnetization       0.0373390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10799.44771288
  -exchange      EXHF   =      2069.98282384
  -V(xc)+E(xc)   XCENC  =      1528.76189016
  PAW double counting   =     61235.74266796   -60627.28450770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.31415209
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.53712877 eV

  energy without entropy =    -1019.53712877  energy(sigma->0) =    -1019.53712877
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2963
    SETDIJ:  cpu time      3.7290: real time      3.7308
     EDDAV:  cpu time     28.2313: real time     28.2509
       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     32.3205: real time     32.3567

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.2335079E-02  (-0.2167358E-02)
 number of electron     762.0000041 magnetization       0.0000000
 augmentation part      -16.3344078 magnetization       0.0338516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10799.38040405
  -exchange      EXHF   =      2069.94865608
  -V(xc)+E(xc)   XCENC  =      1528.75983313
  PAW double counting   =     61228.50777230   -60620.06574723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.33143603
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.53946385 eV

  energy without entropy =    -1019.53946385  energy(sigma->0) =    -1019.53946385
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2958
    SETDIJ:  cpu time      3.7211: real time      3.7224
     EDDAV:  cpu time     28.1686: real time     28.1889
       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     32.2476: real time     32.2856

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1338490E-02  (-0.1234090E-02)
 number of electron     762.0000041 magnetization       0.0000000
 augmentation part      -16.3307108 magnetization       0.0303302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10799.57095750
  -exchange      EXHF   =      2070.02489207
  -V(xc)+E(xc)   XCENC  =      1528.77133881
  PAW double counting   =     61224.96416068   -60616.54113322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.21096513
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54080234 eV

  energy without entropy =    -1019.54080234  energy(sigma->0) =    -1019.54080234
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2959
    SETDIJ:  cpu time      3.7164: real time      3.7183
     EDDAV:  cpu time     27.7837: real time     27.8029
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8753: real time     31.8969

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.9564456E-03  (-0.7966713E-03)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3300923 magnetization       0.0287341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10799.67460998
  -exchange      EXHF   =      2069.99546856
  -V(xc)+E(xc)   XCENC  =      1528.77003021
  PAW double counting   =     61222.49044037   -60614.08626438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.05868550
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54175878 eV

  energy without entropy =    -1019.54175878  energy(sigma->0) =    -1019.54175878
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2940
    SETDIJ:  cpu time      3.7245: real time      3.7266
     EDDAV:  cpu time     28.0307: real time     28.0515
       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     32.1125: real time     32.1507

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) :-0.7206901E-03  (-0.5221365E-03)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3308948 magnetization       0.0273696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10799.77888111
  -exchange      EXHF   =      2070.00668582
  -V(xc)+E(xc)   XCENC  =      1528.77194595
  PAW double counting   =     61221.47791380   -60613.08580041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.95620547
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54247947 eV

  energy without entropy =    -1019.54247947  energy(sigma->0) =    -1019.54247947
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2961
    SETDIJ:  cpu time      3.7172: real time      3.7192
     EDDAV:  cpu time     28.0343: real time     28.0548
       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     32.1257: real time     32.1485

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.5531539E-03  (-0.3718624E-03)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3310811 magnetization       0.0261419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10799.87114089
  -exchange      EXHF   =      2070.00826620
  -V(xc)+E(xc)   XCENC  =      1528.77392801
  PAW double counting   =     61220.66349463   -60612.27479590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.86464663
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54303263 eV

  energy without entropy =    -1019.54303263  energy(sigma->0) =    -1019.54303263
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2956
    SETDIJ:  cpu time      3.7180: real time      3.7199
     EDDAV:  cpu time     27.9934: real time     28.0125
       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     32.0703: real time     32.1077

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.4376896E-03  (-0.2821333E-03)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3301896 magnetization       0.0246579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10799.91377656
  -exchange      EXHF   =      2070.00878375
  -V(xc)+E(xc)   XCENC  =      1528.77497509
  PAW double counting   =     61220.36068644   -60611.97515371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.82084728
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54347032 eV

  energy without entropy =    -1019.54347032  energy(sigma->0) =    -1019.54347032
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2781: real time      0.2948
    SETDIJ:  cpu time      3.7207: real time      3.7224
     EDDAV:  cpu time     27.7099: real time     27.7284
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0764
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7874: real time     31.8243

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.3579060E-03  (-0.2283238E-03)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3291604 magnetization       0.0232323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10799.96100102
  -exchange      EXHF   =      2070.01072028
  -V(xc)+E(xc)   XCENC  =      1528.77586099
  PAW double counting   =     61220.16642038   -60611.78494146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.77274934
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54382822 eV

  energy without entropy =    -1019.54382822  energy(sigma->0) =    -1019.54382822
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2953
    SETDIJ:  cpu time      3.7130: real time      3.7147
     EDDAV:  cpu time     27.7983: real time     27.8171
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0921: real time      0.0921
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.8854: real time     31.9210

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.2947836E-03  (-0.1902894E-03)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3282183 magnetization       0.0219262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.00250814
  -exchange      EXHF   =      2070.01289178
  -V(xc)+E(xc)   XCENC  =      1528.77657489
  PAW double counting   =     61220.15778050   -60611.78163599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.72908800
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54412301 eV

  energy without entropy =    -1019.54412301  energy(sigma->0) =    -1019.54412301
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2973
    SETDIJ:  cpu time      3.7154: real time      3.7173
     EDDAV:  cpu time     27.7829: real time     27.8019
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8568: real time     31.8960

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.2475560E-03  (-0.1562773E-03)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3273994 magnetization       0.0208260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.04719517
  -exchange      EXHF   =      2070.01448563
  -V(xc)+E(xc)   XCENC  =      1528.77730884
  PAW double counting   =     61220.15822155   -60611.78706235
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.68199101
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54437056 eV

  energy without entropy =    -1019.54437056  energy(sigma->0) =    -1019.54437056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2957
    SETDIJ:  cpu time      3.7167: real time      3.7188
     EDDAV:  cpu time     27.6062: real time     27.6250
       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     31.6977: real time     31.7186

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.2085171E-03  (-0.1280520E-03)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3266828 magnetization       0.0198058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.08368847
  -exchange      EXHF   =      2070.01548218
  -V(xc)+E(xc)   XCENC  =      1528.77805547
  PAW double counting   =     61220.20936550   -60611.84288529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.64277042
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54457908 eV

  energy without entropy =    -1019.54457908  energy(sigma->0) =    -1019.54457908
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2951
    SETDIJ:  cpu time      3.7179: real time      3.7193
     EDDAV:  cpu time     27.3520: real time     27.3720
       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     31.4282: real time     31.4660

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.1762533E-03  (-0.1061363E-03)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3260172 magnetization       0.0188721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.11582002
  -exchange      EXHF   =      2070.01639160
  -V(xc)+E(xc)   XCENC  =      1528.77881349
  PAW double counting   =     61220.24812611   -60611.88588750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.60824097
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54475533 eV

  energy without entropy =    -1019.54475533  energy(sigma->0) =    -1019.54475533
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2946
    SETDIJ:  cpu time      3.7131: real time      3.7151
     EDDAV:  cpu time     27.3008: real time     27.3195
       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     31.3710: real time     31.4077

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.1503096E-03  (-0.8973573E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3253970 magnetization       0.0179711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.14261513
  -exchange      EXHF   =      2070.01722874
  -V(xc)+E(xc)   XCENC  =      1528.77949858
  PAW double counting   =     61220.30692352   -60611.94871633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.57908698
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54490564 eV

  energy without entropy =    -1019.54490564  energy(sigma->0) =    -1019.54490564
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2966
    SETDIJ:  cpu time      3.7214: real time      3.7228
     EDDAV:  cpu time     27.0905: real time     27.1099
       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     31.1713: real time     31.2079

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) :-0.1297405E-03  (-0.7654928E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3248295 magnetization       0.0171905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.16620766
  -exchange      EXHF   =      2070.01786232
  -V(xc)+E(xc)   XCENC  =      1528.78006830
  PAW double counting   =     61220.36452925   -60612.01006652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.55308303
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54503538 eV

  energy without entropy =    -1019.54503538  energy(sigma->0) =    -1019.54503538
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2831: real time      0.3024
    SETDIJ:  cpu time      3.7207: real time      3.7221
     EDDAV:  cpu time     27.1694: real time     27.1878
       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     31.2518: real time     31.2908

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.1130056E-03  (-0.6585596E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3243255 magnetization       0.0165048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.18661864
  -exchange      EXHF   =      2070.01837651
  -V(xc)+E(xc)   XCENC  =      1528.78055909
  PAW double counting   =     61220.41899342   -60612.06798769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.53033303
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54514839 eV

  energy without entropy =    -1019.54514839  energy(sigma->0) =    -1019.54514839
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2952
    SETDIJ:  cpu time      3.7247: real time      3.7265
     EDDAV:  cpu time     26.9609: real time     26.9785
       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     31.0591: real time     31.0786

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.9919757E-04  (-0.5683564E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3239704 magnetization       0.0159456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.20446486
  -exchange      EXHF   =      2070.01882922
  -V(xc)+E(xc)   XCENC  =      1528.78100581
  PAW double counting   =     61220.46580443   -60612.11788966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.51039447
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54524759 eV

  energy without entropy =    -1019.54524759  energy(sigma->0) =    -1019.54524759
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2962
    SETDIJ:  cpu time      3.7221: real time      3.7239
     EDDAV:  cpu time     26.9983: real time     27.0163
       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      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0781: real time     31.1151

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.8782765E-04  (-0.4973286E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3236058 magnetization       0.0154062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.21995647
  -exchange      EXHF   =      2070.01934489
  -V(xc)+E(xc)   XCENC  =      1528.78140268
  PAW double counting   =     61220.50909397   -60612.16377024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.49331218
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54533541 eV

  energy without entropy =    -1019.54533541  energy(sigma->0) =    -1019.54533541
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2951
    SETDIJ:  cpu time      3.7190: real time      3.7210
     EDDAV:  cpu time     26.7478: real time     26.7660
       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     30.8418: real time     30.8622

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.7855480E-04  (-0.4384554E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3232799 magnetization       0.0149249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.23305071
  -exchange      EXHF   =      2070.01962254
  -V(xc)+E(xc)   XCENC  =      1528.78173922
  PAW double counting   =     61220.54815389   -60612.20513973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.47860114
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54541397 eV

  energy without entropy =    -1019.54541397  energy(sigma->0) =    -1019.54541397
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2908: real time      0.2952
    SETDIJ:  cpu time      3.7276: real time      3.7295
     EDDAV:  cpu time     26.6897: real time     26.7082
       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     30.7868: real time     30.8117

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.7090792E-04  (-0.3912059E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3229474 magnetization       0.0145132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.24407887
  -exchange      EXHF   =      2070.01988395
  -V(xc)+E(xc)   XCENC  =      1528.78203104
  PAW double counting   =     61220.58374267   -60612.24278549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.46614013
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54548488 eV

  energy without entropy =    -1019.54548488  energy(sigma->0) =    -1019.54548488
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2953
    SETDIJ:  cpu time      3.7269: real time      3.7289
     EDDAV:  cpu time     26.6176: real time     26.6348
       DOS:  cpu time      0.0013: 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     30.7054: real time     30.7380

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) :-0.6442344E-04  (-0.3509299E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3227391 magnetization       0.0141305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.25339101
  -exchange      EXHF   =      2070.02006184
  -V(xc)+E(xc)   XCENC  =      1528.78230060
  PAW double counting   =     61220.61840870   -60612.27936413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.45542725
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54554930 eV

  energy without entropy =    -1019.54554930  energy(sigma->0) =    -1019.54554930
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2963
    SETDIJ:  cpu time      3.7277: real time      3.7291
     EDDAV:  cpu time     26.5038: real time     26.5226
       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      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.5891: real time     30.6275

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.5893533E-04  (-0.3179487E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3225608 magnetization       0.0137917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.26149642
  -exchange      EXHF   =      2070.02030830
  -V(xc)+E(xc)   XCENC  =      1528.78252137
  PAW double counting   =     61220.64600597   -60612.30853182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.44627759
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54560824 eV

  energy without entropy =    -1019.54560824  energy(sigma->0) =    -1019.54560824
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2941: real time      0.2942
    SETDIJ:  cpu time      3.7218: real time      3.7238
     EDDAV:  cpu time     26.5004: real time     26.5175
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0771
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.5949: real time     30.6145

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.5437781E-04  (-0.2907216E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3224156 magnetization       0.0134771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.26831552
  -exchange      EXHF   =      2070.02046301
  -V(xc)+E(xc)   XCENC  =      1528.78269830
  PAW double counting   =     61220.66823917   -60612.33208130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.43852822
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54566261 eV

  energy without entropy =    -1019.54566261  energy(sigma->0) =    -1019.54566261
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2935: real time      0.2936
    SETDIJ:  cpu time      3.7184: real time      3.7202
     EDDAV:  cpu time     26.3632: real time     26.3817
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.4544: real time     30.4750

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.5046880E-04  (-0.2671584E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3222669 magnetization       0.0132122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.27403319
  -exchange      EXHF   =      2070.02061037
  -V(xc)+E(xc)   XCENC  =      1528.78284370
  PAW double counting   =     61220.68694499   -60612.35186797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.43207293
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54571308 eV

  energy without entropy =    -1019.54571308  energy(sigma->0) =    -1019.54571308
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2958
    SETDIJ:  cpu time      3.7256: real time      3.7277
     EDDAV:  cpu time     26.3051: real time     26.3232
       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     30.3902: real time     30.4253

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.4705849E-04  (-0.2472795E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3221401 magnetization       0.0129902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.27878607
  -exchange      EXHF   =      2070.02072102
  -V(xc)+E(xc)   XCENC  =      1528.78297115
  PAW double counting   =     61220.70365923   -60612.36953233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.42665509
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54576014 eV

  energy without entropy =    -1019.54576014  energy(sigma->0) =    -1019.54576014
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2961
    SETDIJ:  cpu time      3.7204: real time      3.7219
     EDDAV:  cpu time     26.1664: real time     26.1848
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.2608: real time     30.2813

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.4404051E-04  (-0.2297946E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3220336 magnetization       0.0127843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.28274386
  -exchange      EXHF   =      2070.02081596
  -V(xc)+E(xc)   XCENC  =      1528.78308705
  PAW double counting   =     61220.71893981   -60612.38563962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.42212547
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54580418 eV

  energy without entropy =    -1019.54580418  energy(sigma->0) =    -1019.54580418
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2964
    SETDIJ:  cpu time      3.7199: real time      3.7217
     EDDAV:  cpu time     26.2211: real time     26.2385
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0929: real time      0.0929
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.3151: real time     30.3520

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) :-0.4137964E-04  (-0.2149590E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3219575 magnetization       0.0125977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.28604034
  -exchange      EXHF   =      2070.02088747
  -V(xc)+E(xc)   XCENC  =      1528.78317552
  PAW double counting   =     61220.73260346   -60612.40000962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.41832401
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54584556 eV

  energy without entropy =    -1019.54584556  energy(sigma->0) =    -1019.54584556
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2828: real time      0.2982
    SETDIJ:  cpu time      3.7315: real time      3.7333
     EDDAV:  cpu time     26.0648: real time     26.0818
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.1576: real time     30.1919

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.3899972E-04  (-0.2016209E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3218980 magnetization       0.0124373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.28884356
  -exchange      EXHF   =      2070.02097406
  -V(xc)+E(xc)   XCENC  =      1528.78324781
  PAW double counting   =     61220.74335234   -60612.41133150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.41514567
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54588456 eV

  energy without entropy =    -1019.54588456  energy(sigma->0) =    -1019.54588456
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2988: real time      0.2996
    SETDIJ:  cpu time      3.7221: real time      3.7234
     EDDAV:  cpu time     26.0078: real time     26.0255
       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     30.1080: real time     30.1277

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.3685872E-04  (-0.1898058E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3218474 magnetization       0.0122989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.29113377
  -exchange      EXHF   =      2070.02102281
  -V(xc)+E(xc)   XCENC  =      1528.78330476
  PAW double counting   =     61220.75156000   -60612.42000440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.41253277
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54592142 eV

  energy without entropy =    -1019.54592142  energy(sigma->0) =    -1019.54592142
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2950
    SETDIJ:  cpu time      3.7139: real time      3.7151
     EDDAV:  cpu time     25.8577: real time     25.8737
       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     29.9290: real time     29.9635

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.3489334E-04  (-0.1790481E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3217996 magnetization       0.0121706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.29300916
  -exchange      EXHF   =      2070.02108837
  -V(xc)+E(xc)   XCENC  =      1528.78335498
  PAW double counting   =     61220.75833460   -60612.42716037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.41042668
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54595631 eV

  energy without entropy =    -1019.54595631  energy(sigma->0) =    -1019.54595631
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2924: real time      0.2930
    SETDIJ:  cpu time      3.7195: real time      3.7208
     EDDAV:  cpu time     25.9615: real time     25.9792
       DOS:  cpu time      0.0013: 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     30.0529: real time     30.0725

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.3309718E-04  (-0.1695014E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3217597 magnetization       0.0120610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.29450993
  -exchange      EXHF   =      2070.02112591
  -V(xc)+E(xc)   XCENC  =      1528.78339175
  PAW double counting   =     61220.76414714   -60612.43329240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.40871382
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54598941 eV

  energy without entropy =    -1019.54598941  energy(sigma->0) =    -1019.54598941
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2953
    SETDIJ:  cpu time      3.7273: real time      3.7287
     EDDAV:  cpu time     25.8397: real time     25.8565
       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     29.9236: real time     29.9595

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.3143752E-04  (-0.1606095E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3217276 magnetization       0.0119650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.29574900
  -exchange      EXHF   =      2070.02116600
  -V(xc)+E(xc)   XCENC  =      1528.78342422
  PAW double counting   =     61220.76934214   -60612.43875721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.40730896
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54602085 eV

  energy without entropy =    -1019.54602085  energy(sigma->0) =    -1019.54602085
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2948
    SETDIJ:  cpu time      3.7149: real time      3.7162
     EDDAV:  cpu time     25.9827: real time     26.0006
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0771: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.0565: real time     30.0913

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.2991643E-04  (-0.1527567E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3217016 magnetization       0.0118808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.29672954
  -exchange      EXHF   =      2070.02118712
  -V(xc)+E(xc)   XCENC  =      1528.78344619
  PAW double counting   =     61220.77348042   -60612.44311795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.40617895
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54605076 eV

  energy without entropy =    -1019.54605076  energy(sigma->0) =    -1019.54605076
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2957
    SETDIJ:  cpu time      3.7148: real time      3.7166
     EDDAV:  cpu time     25.7671: real time     25.7844
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.7622: real time     29.7978

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2847257E-04  (-0.1449326E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3217016 magnetization       0.0118808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55025.09109605
  -Hartree energ DENC   =    -10800.29758301
  -exchange      EXHF   =      2070.02123279
  -V(xc)+E(xc)   XCENC  =      1528.78346968
  PAW double counting   =     61220.77703964   -60612.44685914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.40524115
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.54607924 eV

  energy without entropy =    -1019.54607924  energy(sigma->0) =    -1019.54607924
  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 -73.5911       2 -73.7038       3 -73.5858       4 -73.6429       5 -73.5941
       6 -73.6333       7 -73.6953       8 -73.5766       9 -70.2310      10 -73.6766
      11 -73.7150      12 -73.6990      13 -73.5451      14 -73.5559      15 -73.6173
      16 -73.5415      17 -70.3533      18 -73.4464      19 -73.5461      20 -73.6477
      21 -73.6044      22 -73.4958      23 -73.5748      24 -73.6030      25 -73.6603
      26 -73.5139      27 -73.7726      28 -73.7075      29 -73.5941      30 -73.6560
      31 -73.7710      32 -73.7167      33 -61.1662      34 -61.2505      35 -61.2920
      36 -61.1991      37 -61.0764      38 -61.3374      39 -61.3550      40 -61.3514
      41 -61.1543      42 -61.4391      43 -61.2564      44 -61.2682      45 -61.2144
      46 -61.1898      47 -61.4063      48 -61.2574      49 -61.2658      50 -61.1641
      51 -61.3270      52 -61.4348      53 -61.1677      54 -61.2051      55 -61.3360
      56 -61.2630      57 -61.2683      58 -61.3516      59 -61.1399      60 -61.1471
      61 -61.2625      62 -61.3333      63 -60.9789      64 -61.3366      65 -61.3193
      66 -61.2213      67 -61.1812      68 -61.0292      69 -61.2658      70 -61.3225
      71 -61.2101      72 -61.0858      73 -61.2851      74 -61.1862      75 -61.2670
      76 -61.3641      77 -61.2094      78 -61.2144      79 -61.3648      80 -61.1822
      81 -61.0529      82 -61.4531      83 -61.2500      84 -61.5743      85 -61.2048
      86 -61.1205      87 -61.2881      88 -61.3016      89 -61.2673      90 -61.5145
      91 -61.3845      92 -61.2223      93 -61.3409      94 -61.2723      95 -61.1865



 E-fermi :   7.7875     XC(G=0):  -9.3667     alpha+bet :-16.8580

 Fermi energy:         7.7004834200

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5328      1.00000
      2     -30.4288      1.00000
      3     -30.4100      1.00000
      4     -30.3989      1.00000
      5     -30.3839      1.00000
      6     -30.3599      1.00000
      7     -30.3543      1.00000
      8     -30.3445      1.00000
      9     -30.3337      1.00000
     10     -30.3152      1.00000
     11     -30.3068      1.00000
     12     -30.2953      1.00000
     13     -30.2913      1.00000
     14     -30.2813      1.00000
     15     -30.2706      1.00000
     16     -30.2590      1.00000
     17     -30.2478      1.00000
     18     -30.2414      1.00000
     19     -30.2268      1.00000
     20     -30.2216      1.00000
     21     -30.2143      1.00000
     22     -30.2033      1.00000
     23     -30.1877      1.00000
     24     -30.1788      1.00000
     25     -30.1679      1.00000
     26     -30.1584      1.00000
     27     -30.1371      1.00000
     28     -30.1321      1.00000
     29     -30.1284      1.00000
     30     -30.0932      1.00000
     31     -28.6193      1.00000
     32     -28.2665      1.00000
     33     -16.1243      1.00000
     34     -16.0965      1.00000
     35     -16.0822      1.00000
     36     -15.8187      1.00000
     37     -15.7611      1.00000
     38     -15.7454      1.00000
     39     -15.7255      1.00000
     40     -15.5054      1.00000
     41     -15.4071      1.00000
     42     -15.3840      1.00000
     43     -15.3533      1.00000
     44     -15.3389      1.00000
     45     -15.3207      1.00000
     46     -15.3004      1.00000
     47     -15.2910      1.00000
     48     -15.2833      1.00000
     49     -15.2695      1.00000
     50     -15.2485      1.00000
     51     -15.2369      1.00000
     52     -15.2131      1.00000
     53     -15.2007      1.00000
     54     -15.1931      1.00000
     55     -15.1750      1.00000
     56     -15.1643      1.00000
     57     -15.1494      1.00000
     58     -15.1238      1.00000
     59     -15.1148      1.00000
     60     -15.0970      1.00000
     61     -15.0809      1.00000
     62     -15.0606      1.00000
     63     -15.0296      1.00000
     64     -15.0107      1.00000
     65     -14.9726      1.00000
     66     -14.9459      1.00000
     67     -14.8986      1.00000
     68     -14.8613      1.00000
     69     -14.6549      1.00000
     70     -14.4911      1.00000
     71     -14.4813      1.00000
     72     -14.4238      1.00000
     73     -14.4046      1.00000
     74     -14.3786      1.00000
     75     -14.3613      1.00000
     76     -14.3437      1.00000
     77     -14.2977      1.00000
     78     -14.2730      1.00000
     79     -14.2560      1.00000
     80     -14.2347      1.00000
     81     -13.9159      1.00000
     82     -13.2865      1.00000
     83     -13.2428      1.00000
     84     -13.2328      1.00000
     85     -13.2233      1.00000
     86     -13.2033      1.00000
     87     -13.1730      1.00000
     88     -13.1619      1.00000
     89     -13.0250      1.00000
     90     -12.9312      1.00000
     91     -12.9037      1.00000
     92     -12.8739      1.00000
     93     -12.8194      1.00000
     94     -12.7763      1.00000
     95     -12.5502      1.00000
     96     -12.0594      1.00000
     97     -12.0405      1.00000
     98     -12.0310      1.00000
     99     -12.0210      1.00000
    100     -11.9984      1.00000
    101     -11.9827      1.00000
    102     -11.9795      1.00000
    103     -11.9438      1.00000
    104     -11.9341      1.00000
    105     -11.8984      1.00000
    106     -11.8237      1.00000
    107     -11.7927      1.00000
    108     -11.7209      1.00000
    109     -11.7139      1.00000
    110     -11.6930      1.00000
    111     -11.6834      1.00000
    112     -11.6676      1.00000
    113     -11.6614      1.00000
    114     -11.6535      1.00000
    115     -11.6462      1.00000
    116     -11.6306      1.00000
    117     -11.6287      1.00000
    118     -11.6179      1.00000
    119     -11.6137      1.00000
    120     -11.6062      1.00000
    121     -11.5979      1.00000
    122     -11.5899      1.00000
    123     -11.5858      1.00000
    124     -11.5834      1.00000
    125     -11.5746      1.00000
    126     -11.5678      1.00000
    127     -11.5556      1.00000
    128     -11.5505      1.00000
    129     -11.5473      1.00000
    130     -11.5338      1.00000
    131     -11.5158      1.00000
    132     -11.5095      1.00000
    133     -11.4655      1.00000
    134     -11.4010      1.00000
    135     -11.3781      1.00000
    136     -11.3270      1.00000
    137     -11.3168      1.00000
    138     -11.0937      1.00000
    139     -11.0381      1.00000
    140     -10.9888      1.00000
    141     -10.9440      1.00000
    142     -10.7555      1.00000
    143     -10.4463      1.00000
    144     -10.0983      1.00000
    145     -10.0701      1.00000
    146     -10.0374      1.00000
    147     -10.0196      1.00000
    148     -10.0074      1.00000
    149      -9.9741      1.00000
    150      -9.9489      1.00000
    151      -9.9229      1.00000
    152      -9.9026      1.00000
    153      -9.8689      1.00000
    154      -9.8330      1.00000
    155      -9.7206      1.00000
    156      -9.6208      1.00000
    157      -9.6040      1.00000
    158      -9.5686      1.00000
    159      -9.5545      1.00000
    160      -9.5295      1.00000
    161      -9.5195      1.00000
    162      -9.5082      1.00000
    163      -9.4850      1.00000
    164      -9.4357      1.00000
    165      -9.4174      1.00000
    166      -9.3906      1.00000
    167      -9.3492      1.00000
    168      -9.3115      1.00000
    169      -9.2935      1.00000
    170      -9.2691      1.00000
    171      -9.2445      1.00000
    172      -9.2380      1.00000
    173      -9.2270      1.00000
    174      -9.2101      1.00000
    175      -9.1765      1.00000
    176      -9.1645      1.00000
    177      -9.1437      1.00000
    178      -9.0945      1.00000
    179      -9.0692      1.00000
    180      -9.0162      1.00000
    181      -8.9908      1.00000
    182      -8.9220      1.00000
    183      -8.8438      1.00000
    184      -8.7489      1.00000
    185      -8.5868      1.00000
    186      -8.4667      1.00000
    187      -8.4281      1.00000
    188      -8.3776      1.00000
    189      -7.7722      1.00000
    190      -7.6777      1.00000
    191      -7.6565      1.00000
    192       0.2409      1.00000
    193       0.2534      1.00000
    194       0.2586      1.00000
    195       0.2687      1.00000
    196       0.2769      1.00000
    197       0.2850      1.00000
    198       1.1472      1.00000
    199       1.1579      1.00000
    200       1.1626      1.00000
    201       1.1782      1.00000
    202       1.1804      1.00000
    203       1.2033      1.00000
    204       1.2094      1.00000
    205       1.2163      1.00000
    206       1.2351      1.00000
    207       1.2398      1.00000
    208       1.2544      1.00000
    209       1.2833      1.00000
    210       1.2895      1.00000
    211       1.3042      1.00000
    212       1.3172      1.00000
    213       1.3206      1.00000
    214       1.3281      1.00000
    215       1.3434      1.00000
    216       1.3600      1.00000
    217       1.3772      1.00000
    218       1.3871      1.00000
    219       1.3999      1.00000
    220       1.4056      1.00000
    221       1.4424      1.00000
    222       1.4484      1.00000
    223       1.4774      1.00000
    224       1.5380      1.00000
    225       1.5534      1.00000
    226       1.5834      1.00000
    227       1.5929      1.00000
    228       1.6029      1.00000
    229       1.6182      1.00000
    230       1.6247      1.00000
    231       1.6319      1.00000
    232       1.6414      1.00000
    233       1.6617      1.00000
    234       1.6666      1.00000
    235       1.6817      1.00000
    236       1.6875      1.00000
    237       1.6950      1.00000
    238       1.7032      1.00000
    239       1.7149      1.00000
    240       1.7183      1.00000
    241       1.7482      1.00000
    242       1.7649      1.00000
    243       1.7813      1.00000
    244       1.7970      1.00000
    245       1.8288      1.00000
    246       1.8383      1.00000
    247       1.8705      1.00000
    248       1.8737      1.00000
    249       1.8846      1.00000
    250       1.9120      1.00000
    251       1.9339      1.00000
    252       1.9570      1.00000
    253       1.9776      1.00000
    254       1.9953      1.00000
    255       2.0208      1.00000
    256       2.0264      1.00000
    257       2.0897      1.00000
    258       2.1124      1.00000
    259       2.1331      1.00000
    260       2.1396      1.00000
    261       2.1845      1.00000
    262       2.2013      1.00000
    263       2.2245      1.00000
    264       2.2578      1.00000
    265       2.2662      1.00000
    266       2.4421      1.00000
    267       2.4900      1.00000
    268       2.5060      1.00000
    269       2.5107      1.00000
    270       2.5164      1.00000
    271       2.5282      1.00000
    272       2.5499      1.00000
    273       2.5656      1.00000
    274       2.5755      1.00000
    275       2.6947      1.00000
    276       2.7232      1.00000
    277       2.7335      1.00000
    278       2.8358      1.00000
    279       2.8986      1.00000
    280       2.9347      1.00000
    281       2.9677      1.00000
    282       2.9855      1.00000
    283       2.9979      1.00000
    284       3.0230      1.00000
    285       3.0528      1.00000
    286       3.0569      1.00000
    287       3.0669      1.00000
    288       3.0805      1.00000
    289       3.1151      1.00000
    290       3.1207      1.00000
    291       3.1236      1.00000
    292       3.1431      1.00000
    293       3.1560      1.00000
    294       3.1620      1.00000
    295       3.1999      1.00000
    296       3.2163      1.00000
    297       3.2306      1.00000
    298       3.2392      1.00000
    299       3.2485      1.00000
    300       3.2566      1.00000
    301       3.2855      1.00000
    302       3.3098      1.00000
    303       3.3185      1.00000
    304       3.3283      1.00000
    305       3.3320      1.00000
    306       3.3399      1.00000
    307       3.3617      1.00000
    308       3.3726      1.00000
    309       3.3809      1.00000
    310       3.3916      1.00000
    311       3.4014      1.00000
    312       3.4145      1.00000
    313       3.4255      1.00000
    314       3.4346      1.00000
    315       3.4680      1.00000
    316       3.4766      1.00000
    317       3.4834      1.00000
    318       3.5014      1.00000
    319       3.5206      1.00000
    320       3.5337      1.00000
    321       3.5530      1.00000
    322       3.5670      1.00000
    323       3.6146      1.00000
    324       3.6243      1.00000
    325       3.6384      1.00000
    326       3.6603      1.00000
    327       3.6634      1.00000
    328       3.6842      1.00000
    329       3.6953      1.00000
    330       3.7170      1.00000
    331       3.7530      1.00000
    332       3.7839      1.00000
    333       3.7960      1.00000
    334       3.8024      1.00000
    335       3.8322      1.00000
    336       3.8504      1.00000
    337       3.8578      1.00000
    338       3.8670      1.00000
    339       3.8740      1.00000
    340       3.8880      1.00000
    341       3.8982      1.00000
    342       3.9028      1.00000
    343       3.9261      1.00000
    344       3.9343      1.00000
    345       3.9453      1.00000
    346       3.9463      1.00000
    347       3.9682      1.00000
    348       3.9892      1.00000
    349       3.9999      1.00000
    350       4.0114      1.00000
    351       4.0173      1.00000
    352       4.0315      1.00000
    353       4.0731      1.00000
    354       4.0838      1.00000
    355       4.1212      1.00000
    356       4.1362      1.00000
    357       4.2926      1.00000
    358       4.3606      1.00000
    359       4.3782      1.00000
    360       4.3908      1.00000
    361       4.4081      1.00000
    362       4.4187      1.00000
    363       4.4417      1.00000
    364       4.4501      1.00000
    365       4.4660      1.00000
    366       4.4719      1.00000
    367       4.4816      1.00000
    368       4.5158      1.00000
    369       4.6123      1.00000
    370       4.6460      1.00000
    371       4.6602      1.00000
    372       4.7030      1.00000
    373       4.7076      1.00000
    374       4.7223      1.00000
    375       4.7451      1.00000
    376       4.7564      1.00000
    377       4.7638      1.00000
    378       4.7752      1.00000
    379       4.8019      1.00000
    380       4.8157      1.00000
    381       7.4669      1.00000
    382       8.4848      0.00000
    383       8.4921      0.00000
    384       8.5009      0.00000
    385       8.5160      0.00000
    386       8.5697      0.00000
    387       8.5784      0.00000
    388       8.5844      0.00000
    389       8.5933      0.00000
    390       8.5974      0.00000
    391       8.6104      0.00000
    392       8.6214      0.00000
    393       8.6342      0.00000
    394       8.6401      0.00000
    395       8.6513      0.00000
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    405       8.7084      0.00000
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    407       8.7183      0.00000
    408       8.7215      0.00000
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    410       8.7402      0.00000
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    449       8.9246      0.00000
    450       8.9319      0.00000
    451       8.9433      0.00000
    452       8.9483      0.00000
    453       8.9517      0.00000
    454       8.9598      0.00000
    455       8.9716      0.00000
    456       8.9717      0.00000
    457       8.9734      0.00000
    458       8.9783      0.00000
    459       8.9817      0.00000
    460       8.9866      0.00000
    461       8.9934      0.00000
    462       8.9981      0.00000
    463       9.0042      0.00000
    464       9.0089      0.00000
 Fermi energy:         7.7875210094

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5338      1.00000
      2     -30.4318      1.00000
      3     -30.4120      1.00000
      4     -30.4006      1.00000
      5     -30.3852      1.00000
      6     -30.3606      1.00000
      7     -30.3561      1.00000
      8     -30.3446      1.00000
      9     -30.3341      1.00000
     10     -30.3157      1.00000
     11     -30.3071      1.00000
     12     -30.2954      1.00000
     13     -30.2921      1.00000
     14     -30.2818      1.00000
     15     -30.2704      1.00000
     16     -30.2591      1.00000
     17     -30.2476      1.00000
     18     -30.2417      1.00000
     19     -30.2269      1.00000
     20     -30.2214      1.00000
     21     -30.2143      1.00000
     22     -30.2032      1.00000
     23     -30.1879      1.00000
     24     -30.1793      1.00000
     25     -30.1681      1.00000
     26     -30.1587      1.00000
     27     -30.1369      1.00000
     28     -30.1322      1.00000
     29     -30.1294      1.00000
     30     -30.0935      1.00000
     31     -28.6648      1.00000
     32     -28.2041      1.00000
     33     -16.1244      1.00000
     34     -16.0970      1.00000
     35     -16.0825      1.00000
     36     -15.8186      1.00000
     37     -15.7614      1.00000
     38     -15.7459      1.00000
     39     -15.7261      1.00000
     40     -15.5058      1.00000
     41     -15.4069      1.00000
     42     -15.3841      1.00000
     43     -15.3533      1.00000
     44     -15.3398      1.00000
     45     -15.3199      1.00000
     46     -15.3002      1.00000
     47     -15.2914      1.00000
     48     -15.2834      1.00000
     49     -15.2693      1.00000
     50     -15.2492      1.00000
     51     -15.2372      1.00000
     52     -15.2134      1.00000
     53     -15.2012      1.00000
     54     -15.1932      1.00000
     55     -15.1754      1.00000
     56     -15.1654      1.00000
     57     -15.1497      1.00000
     58     -15.1237      1.00000
     59     -15.1147      1.00000
     60     -15.0982      1.00000
     61     -15.0823      1.00000
     62     -15.0603      1.00000
     63     -15.0291      1.00000
     64     -15.0100      1.00000
     65     -14.9760      1.00000
     66     -14.9474      1.00000
     67     -14.8962      1.00000
     68     -14.8567      1.00000
     69     -14.6545      1.00000
     70     -14.4907      1.00000
     71     -14.4826      1.00000
     72     -14.4233      1.00000
     73     -14.4047      1.00000
     74     -14.3795      1.00000
     75     -14.3641      1.00000
     76     -14.3438      1.00000
     77     -14.3013      1.00000
     78     -14.2704      1.00000
     79     -14.2571      1.00000
     80     -14.2266      1.00000
     81     -13.9130      1.00000
     82     -13.2866      1.00000
     83     -13.2429      1.00000
     84     -13.2328      1.00000
     85     -13.2218      1.00000
     86     -13.2027      1.00000
     87     -13.1739      1.00000
     88     -13.1610      1.00000
     89     -13.0261      1.00000
     90     -12.9315      1.00000
     91     -12.9033      1.00000
     92     -12.8742      1.00000
     93     -12.8167      1.00000
     94     -12.7763      1.00000
     95     -12.5499      1.00000
     96     -12.0597      1.00000
     97     -12.0412      1.00000
     98     -12.0322      1.00000
     99     -12.0223      1.00000
    100     -11.9979      1.00000
    101     -11.9829      1.00000
    102     -11.9790      1.00000
    103     -11.9440      1.00000
    104     -11.9362      1.00000
    105     -11.9003      1.00000
    106     -11.8252      1.00000
    107     -11.7918      1.00000
    108     -11.7223      1.00000
    109     -11.7139      1.00000
    110     -11.6936      1.00000
    111     -11.6843      1.00000
    112     -11.6680      1.00000
    113     -11.6620      1.00000
    114     -11.6533      1.00000
    115     -11.6469      1.00000
    116     -11.6310      1.00000
    117     -11.6293      1.00000
    118     -11.6181      1.00000
    119     -11.6138      1.00000
    120     -11.6063      1.00000
    121     -11.5979      1.00000
    122     -11.5900      1.00000
    123     -11.5855      1.00000
    124     -11.5838      1.00000
    125     -11.5752      1.00000
    126     -11.5680      1.00000
    127     -11.5559      1.00000
    128     -11.5509      1.00000
    129     -11.5479      1.00000
    130     -11.5342      1.00000
    131     -11.5164      1.00000
    132     -11.5095      1.00000
    133     -11.4646      1.00000
    134     -11.3992      1.00000
    135     -11.3837      1.00000
    136     -11.3311      1.00000
    137     -11.3095      1.00000
    138     -11.0990      1.00000
    139     -11.0494      1.00000
    140     -11.0459      1.00000
    141     -10.8939      1.00000
    142     -10.7336      1.00000
    143     -10.4574      1.00000
    144     -10.0986      1.00000
    145     -10.0703      1.00000
    146     -10.0386      1.00000
    147     -10.0231      1.00000
    148     -10.0077      1.00000
    149      -9.9777      1.00000
    150      -9.9538      1.00000
    151      -9.9225      1.00000
    152      -9.8872      1.00000
    153      -9.8648      1.00000
    154      -9.8464      1.00000
    155      -9.7166      1.00000
    156      -9.6182      1.00000
    157      -9.6043      1.00000
    158      -9.5700      1.00000
    159      -9.5532      1.00000
    160      -9.5298      1.00000
    161      -9.5196      1.00000
    162      -9.5146      1.00000
    163      -9.4804      1.00000
    164      -9.4360      1.00000
    165      -9.4190      1.00000
    166      -9.3956      1.00000
    167      -9.3520      1.00000
    168      -9.3145      1.00000
    169      -9.2953      1.00000
    170      -9.2712      1.00000
    171      -9.2425      1.00000
    172      -9.2371      1.00000
    173      -9.2254      1.00000
    174      -9.2079      1.00000
    175      -9.1743      1.00000
    176      -9.1641      1.00000
    177      -9.1431      1.00000
    178      -9.0733      1.00000
    179      -9.0415      1.00000
    180      -9.0216      1.00000
    181      -8.9891      1.00000
    182      -8.9260      1.00000
    183      -8.8423      1.00000
    184      -8.7616      1.00000
    185      -8.5722      1.00000
    186      -8.4655      1.00000
    187      -8.4369      1.00000
    188      -8.3693      1.00000
    189      -7.7705      1.00000
    190      -7.6814      1.00000
    191      -7.6606      1.00000
    192       0.2414      1.00000
    193       0.2529      1.00000
    194       0.2585      1.00000
    195       0.2685      1.00000
    196       0.2769      1.00000
    197       0.2851      1.00000
    198       1.1473      1.00000
    199       1.1580      1.00000
    200       1.1625      1.00000
    201       1.1782      1.00000
    202       1.1804      1.00000
    203       1.2031      1.00000
    204       1.2096      1.00000
    205       1.2168      1.00000
    206       1.2356      1.00000
    207       1.2401      1.00000
    208       1.2550      1.00000
    209       1.2832      1.00000
    210       1.2896      1.00000
    211       1.3041      1.00000
    212       1.3172      1.00000
    213       1.3205      1.00000
    214       1.3279      1.00000
    215       1.3438      1.00000
    216       1.3599      1.00000
    217       1.3772      1.00000
    218       1.3868      1.00000
    219       1.3998      1.00000
    220       1.4060      1.00000
    221       1.4417      1.00000
    222       1.4487      1.00000
    223       1.4774      1.00000
    224       1.5368      1.00000
    225       1.5539      1.00000
    226       1.5829      1.00000
    227       1.5928      1.00000
    228       1.6031      1.00000
    229       1.6184      1.00000
    230       1.6246      1.00000
    231       1.6321      1.00000
    232       1.6412      1.00000
    233       1.6622      1.00000
    234       1.6674      1.00000
    235       1.6819      1.00000
    236       1.6864      1.00000
    237       1.6952      1.00000
    238       1.7029      1.00000
    239       1.7155      1.00000
    240       1.7186      1.00000
    241       1.7481      1.00000
    242       1.7651      1.00000
    243       1.7819      1.00000
    244       1.7963      1.00000
    245       1.8284      1.00000
    246       1.8371      1.00000
    247       1.8696      1.00000
    248       1.8730      1.00000
    249       1.8859      1.00000
    250       1.9125      1.00000
    251       1.9346      1.00000
    252       1.9558      1.00000
    253       1.9773      1.00000
    254       1.9943      1.00000
    255       2.0201      1.00000
    256       2.0261      1.00000
    257       2.0874      1.00000
    258       2.1119      1.00000
    259       2.1329      1.00000
    260       2.1414      1.00000
    261       2.1852      1.00000
    262       2.2019      1.00000
    263       2.2263      1.00000
    264       2.2614      1.00000
    265       2.2653      1.00000
    266       2.4413      1.00000
    267       2.4902      1.00000
    268       2.5055      1.00000
    269       2.5103      1.00000
    270       2.5164      1.00000
    271       2.5277      1.00000
    272       2.5495      1.00000
    273       2.5662      1.00000
    274       2.5759      1.00000
    275       2.6943      1.00000
    276       2.7227      1.00000
    277       2.7343      1.00000
    278       2.8351      1.00000
    279       2.8989      1.00000
    280       2.9351      1.00000
    281       2.9674      1.00000
    282       2.9850      1.00000
    283       2.9981      1.00000
    284       3.0237      1.00000
    285       3.0537      1.00000
    286       3.0575      1.00000
    287       3.0665      1.00000
    288       3.0806      1.00000
    289       3.1150      1.00000
    290       3.1200      1.00000
    291       3.1242      1.00000
    292       3.1437      1.00000
    293       3.1561      1.00000
    294       3.1602      1.00000
    295       3.2001      1.00000
    296       3.2162      1.00000
    297       3.2309      1.00000
    298       3.2397      1.00000
    299       3.2491      1.00000
    300       3.2565      1.00000
    301       3.2844      1.00000
    302       3.3098      1.00000
    303       3.3177      1.00000
    304       3.3282      1.00000
    305       3.3315      1.00000
    306       3.3391      1.00000
    307       3.3607      1.00000
    308       3.3719      1.00000
    309       3.3821      1.00000
    310       3.3915      1.00000
    311       3.4009      1.00000
    312       3.4146      1.00000
    313       3.4245      1.00000
    314       3.4342      1.00000
    315       3.4672      1.00000
    316       3.4765      1.00000
    317       3.4826      1.00000
    318       3.5013      1.00000
    319       3.5200      1.00000
    320       3.5324      1.00000
    321       3.5527      1.00000
    322       3.5707      1.00000
    323       3.6175      1.00000
    324       3.6240      1.00000
    325       3.6391      1.00000
    326       3.6607      1.00000
    327       3.6644      1.00000
    328       3.6859      1.00000
    329       3.6964      1.00000
    330       3.7170      1.00000
    331       3.7524      1.00000
    332       3.7842      1.00000
    333       3.7957      1.00000
    334       3.8020      1.00000
    335       3.8325      1.00000
    336       3.8509      1.00000
    337       3.8578      1.00000
    338       3.8664      1.00000
    339       3.8733      1.00000
    340       3.8879      1.00000
    341       3.8986      1.00000
    342       3.9037      1.00000
    343       3.9264      1.00000
    344       3.9318      1.00000
    345       3.9445      1.00000
    346       3.9469      1.00000
    347       3.9704      1.00000
    348       3.9892      1.00000
    349       3.9987      1.00000
    350       4.0111      1.00000
    351       4.0159      1.00000
    352       4.0321      1.00000
    353       4.0770      1.00000
    354       4.0834      1.00000
    355       4.1206      1.00000
    356       4.1360      1.00000
    357       4.2913      1.00000
    358       4.3588      1.00000
    359       4.3762      1.00000
    360       4.3907      1.00000
    361       4.4084      1.00000
    362       4.4178      1.00000
    363       4.4402      1.00000
    364       4.4505      1.00000
    365       4.4664      1.00000
    366       4.4734      1.00000
    367       4.4818      1.00000
    368       4.5151      1.00000
    369       4.6124      1.00000
    370       4.6455      1.00000
    371       4.6613      1.00000
    372       4.7032      1.00000
    373       4.7075      1.00000
    374       4.7224      1.00000
    375       4.7431      1.00000
    376       4.7561      1.00000
    377       4.7638      1.00000
    378       4.7747      1.00000
    379       4.8025      1.00000
    380       4.8190      1.00000
    381       7.5478      1.00000
    382       8.4711      0.00000
    383       8.4904      0.00000
    384       8.5002      0.00000
    385       8.5139      0.00000
    386       8.5647      0.00000
    387       8.5695      0.00000
    388       8.5787      0.00000
    389       8.5869      0.00000
    390       8.5948      0.00000
    391       8.6037      0.00000
    392       8.6183      0.00000
    393       8.6337      0.00000
    394       8.6394      0.00000
    395       8.6506      0.00000
    396       8.6546      0.00000
    397       8.6562      0.00000
    398       8.6615      0.00000
    399       8.6704      0.00000
    400       8.6763      0.00000
    401       8.6805      0.00000
    402       8.6853      0.00000
    403       8.6914      0.00000
    404       8.6945      0.00000
    405       8.7063      0.00000
    406       8.7087      0.00000
    407       8.7176      0.00000
    408       8.7227      0.00000
    409       8.7292      0.00000
    410       8.7394      0.00000
    411       8.7437      0.00000
    412       8.7542      0.00000
    413       8.7594      0.00000
    414       8.7679      0.00000
    415       8.7734      0.00000
    416       8.7783      0.00000
    417       8.7798      0.00000
    418       8.7840      0.00000
    419       8.7873      0.00000
    420       8.7900      0.00000
    421       8.7940      0.00000
    422       8.7995      0.00000
    423       8.8049      0.00000
    424       8.8087      0.00000
    425       8.8106      0.00000
    426       8.8148      0.00000
    427       8.8158      0.00000
    428       8.8243      0.00000
    429       8.8252      0.00000
    430       8.8322      0.00000
    431       8.8340      0.00000
    432       8.8416      0.00000
    433       8.8469      0.00000
    434       8.8528      0.00000
    435       8.8567      0.00000
    436       8.8588      0.00000
    437       8.8612      0.00000
    438       8.8677      0.00000
    439       8.8695      0.00000
    440       8.8746      0.00000
    441       8.8792      0.00000
    442       8.8810      0.00000
    443       8.8930      0.00000
    444       8.8944      0.00000
    445       8.9088      0.00000
    446       8.9131      0.00000
    447       8.9160      0.00000
    448       8.9209      0.00000
    449       8.9241      0.00000
    450       8.9315      0.00000
    451       8.9419      0.00000
    452       8.9488      0.00000
    453       8.9495      0.00000
    454       8.9593      0.00000
    455       8.9699      0.00000
    456       8.9724      0.00000
    457       8.9735      0.00000
    458       8.9774      0.00000
    459       8.9801      0.00000
    460       8.9875      0.00000
    461       8.9917      0.00000
    462       8.9991      0.00000
    463       9.0025      0.00000
    464       9.0069      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
 21.745 -16.320   0.012   0.003   0.007  -0.009  -0.002  -0.004
-16.320   8.068  -0.006  -0.002  -0.004   0.005   0.001   0.003
  0.012  -0.006  10.580   0.000   0.001  -5.312   0.000  -0.000
  0.003  -0.002   0.000  10.579   0.009   0.000  -5.311  -0.007
  0.007  -0.004   0.001   0.009  10.579  -0.000  -0.007  -5.312
 -0.009   0.005  -5.312   0.000  -0.000  14.044  -0.000  -0.000
 -0.002   0.001   0.000  -5.311  -0.007  -0.000  14.044   0.006
 -0.004   0.003  -0.000  -0.007  -5.312  -0.000   0.006  14.045
  0.001  -0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.000  -0.000   0.001   0.003  -0.000  -0.000  -0.002  -0.000
 -0.000   0.000  -0.002   0.001  -0.001   0.001  -0.001   0.000
  0.005  -0.002  -0.000   0.002   0.001  -0.000  -0.001  -0.000
 -0.000   0.000  -0.003  -0.000   0.002   0.002  -0.000  -0.001
 -0.001   0.001  -0.004   0.000  -0.006   0.002   0.000   0.004
 -0.000   0.000  -0.002  -0.006   0.000   0.001   0.004   0.000
  0.001  -0.000   0.004  -0.002   0.002  -0.003   0.001  -0.001
 -0.010   0.004   0.000  -0.004  -0.002   0.000   0.002   0.001
  0.000  -0.000   0.007   0.000  -0.004  -0.004   0.000   0.001
  0.002  -0.001   0.012   0.000  -0.003  -0.004   0.000   0.002
 -0.002   0.001   0.000  -0.000  -0.001   0.002   0.001   0.001
  0.001  -0.000   0.009  -0.001   0.001  -0.002   0.000  -0.000
 -0.001   0.000   0.001  -0.015   0.001  -0.001   0.004  -0.002
 -0.000  -0.000   0.001  -0.003   0.009  -0.000   0.004  -0.002
  0.000  -0.000   0.002   0.001  -0.003  -0.000  -0.000   0.003
 -0.000   0.000  -0.000  -0.001  -0.011  -0.001   0.000   0.003
  0.002  -0.001   0.012   0.000  -0.003  -0.004   0.000   0.002
 -0.002   0.001   0.000  -0.000  -0.001   0.002   0.001   0.001
  0.001  -0.000   0.009  -0.001   0.001  -0.002   0.000  -0.000
 -0.001   0.000   0.001  -0.015   0.001  -0.001   0.004  -0.002
 -0.000  -0.000   0.001  -0.003   0.008  -0.000   0.004  -0.002
  0.000  -0.000   0.002   0.001  -0.003  -0.000  -0.000   0.003
 -0.000   0.000  -0.000  -0.001  -0.011  -0.001   0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 21.743 -16.319   0.012   0.003   0.007  -0.009  -0.002  -0.004
-16.319   8.066  -0.006  -0.002  -0.004   0.005   0.001   0.003
  0.012  -0.006  10.579   0.000   0.001  -5.311   0.000  -0.000
  0.003  -0.002   0.000  10.578   0.009   0.000  -5.310  -0.007
  0.007  -0.004   0.001   0.009  10.577  -0.000  -0.007  -5.310
 -0.009   0.005  -5.311   0.000  -0.000  14.044  -0.000  -0.000
 -0.002   0.001   0.000  -5.310  -0.007  -0.000  14.043   0.006
 -0.004   0.003  -0.000  -0.007  -5.310  -0.000   0.006  14.044
  0.000  -0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.000  -0.000   0.001   0.003  -0.000  -0.000  -0.002  -0.000
 -0.000  -0.000  -0.002   0.001  -0.001   0.001  -0.001   0.000
  0.005  -0.002  -0.000   0.002   0.001  -0.000  -0.001  -0.000
 -0.000   0.000  -0.003  -0.000   0.002   0.002  -0.000  -0.001
 -0.001   0.001  -0.004   0.000  -0.006   0.002   0.000   0.004
 -0.000   0.000  -0.002  -0.006   0.000   0.001   0.004   0.000
  0.000  -0.000   0.004  -0.003   0.002  -0.003   0.001  -0.001
 -0.010   0.004   0.000  -0.004  -0.002   0.000   0.002   0.001
  0.001  -0.000   0.007   0.000  -0.004  -0.005   0.000   0.001
  0.002  -0.001   0.013   0.000  -0.003  -0.004  -0.000   0.001
 -0.002   0.001   0.000  -0.000  -0.001   0.002   0.001   0.000
  0.001  -0.000   0.009  -0.001   0.001  -0.002   0.000  -0.000
 -0.001   0.000   0.001  -0.015   0.000  -0.000   0.004  -0.002
 -0.000  -0.000   0.001  -0.003   0.008  -0.000   0.004  -0.002
  0.001  -0.000   0.002   0.001  -0.003  -0.001  -0.001   0.003
 -0.000   0.000  -0.000  -0.001  -0.011  -0.001   0.000   0.002
  0.002  -0.001   0.012   0.000  -0.003  -0.004  -0.000   0.001
 -0.002   0.001   0.000  -0.000  -0.001   0.002   0.001   0.000
  0.001  -0.000   0.009  -0.001   0.001  -0.002   0.000  -0.000
 -0.001   0.000   0.001  -0.015   0.000  -0.000   0.004  -0.002
 -0.000  -0.000   0.001  -0.003   0.008  -0.000   0.004  -0.002
  0.001  -0.000   0.002   0.001  -0.003  -0.001  -0.001   0.003
 -0.000   0.000  -0.000  -0.001  -0.010  -0.001   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.308   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
 -0.308   0.944   0.014   0.003   0.007  -0.006  -0.001  -0.001   0.012  -0.000  -0.003   0.070  -0.003   0.003   0.001  -0.000
  0.001   0.014   2.060  -0.000   0.000  -0.082   0.000  -0.000   0.003   0.003  -0.000  -0.008   0.002  -0.000   0.000   0.000
  0.000   0.003  -0.000   2.059   0.002   0.000  -0.082  -0.002  -0.007   0.009  -0.002   0.001  -0.001  -0.000   0.000  -0.000
  0.001   0.007   0.000   0.002   2.060  -0.000  -0.002  -0.083   0.011  -0.006  -0.003   0.003   0.004   0.001  -0.000  -0.000
  0.000  -0.006  -0.082   0.000  -0.000   0.018  -0.000   0.000  -0.001  -0.001   0.000   0.004  -0.001  -0.000  -0.000   0.000
  0.000  -0.001   0.000  -0.082  -0.002  -0.000   0.018   0.001   0.004  -0.005   0.001  -0.000   0.000   0.001  -0.001   0.000
  0.000  -0.001  -0.000  -0.002  -0.083   0.000   0.001   0.018  -0.006   0.003   0.001  -0.002  -0.001  -0.001   0.001   0.000
 -0.000   0.012   0.003  -0.007   0.011  -0.001   0.004  -0.006   0.765   0.073   0.008   0.001  -0.029   0.150   0.016   0.002
  0.001  -0.000   0.003   0.009  -0.006  -0.001  -0.005   0.003   0.073   0.767   0.010   0.017   0.003   0.016   0.150   0.002
  0.000  -0.003  -0.000  -0.002  -0.003   0.000   0.001   0.001   0.008   0.010   0.266  -0.007   0.000   0.002   0.002   0.048
 -0.001   0.070  -0.008   0.001   0.003   0.004  -0.000  -0.002   0.001   0.017  -0.007   0.764  -0.003   0.000   0.004  -0.001
 -0.000  -0.003   0.002  -0.001   0.004  -0.001   0.000  -0.001  -0.029   0.003   0.000  -0.003   0.271  -0.006   0.001   0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.001  -0.001   0.150   0.016   0.002   0.000  -0.006   0.031   0.004   0.000
  0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.001   0.016   0.150   0.002   0.004   0.001   0.004   0.031   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.002   0.002   0.048  -0.001   0.000   0.000   0.000   0.009
  0.001   0.014  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000   0.004  -0.001   0.150  -0.000   0.000   0.001  -0.000
  0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.006   0.001   0.000  -0.000   0.048  -0.001   0.000   0.000
 -0.001   0.118   0.249   0.007  -0.035  -0.159  -0.001   0.016   0.025   0.027  -0.028   0.012   0.049   0.004   0.005  -0.006
  0.003  -0.141   0.057   0.017  -0.001  -0.062  -0.018  -0.003   0.071   0.009   0.000   0.227   0.109   0.014   0.002  -0.000
 -0.001   0.059   0.186  -0.003   0.014  -0.124  -0.007  -0.009  -0.011  -0.015   0.043  -0.048   0.004  -0.003  -0.003   0.008
  0.001  -0.043   0.013  -0.313  -0.032  -0.005   0.204   0.036   0.082  -0.106   0.018  -0.020   0.006   0.016  -0.021   0.003
  0.003  -0.007   0.013   0.009   0.183  -0.009  -0.016  -0.122   0.052  -0.048  -0.002  -0.001   0.003   0.010  -0.010  -0.000
  0.003  -0.002   0.021   0.006  -0.004  -0.003   0.001  -0.000   0.094   0.021   0.004   0.003   0.001   0.019   0.004   0.001
 -0.003  -0.023  -0.029  -0.026  -0.235   0.023   0.026   0.159  -0.079   0.141   0.018  -0.041   0.007  -0.017   0.028   0.003
  0.002  -0.129  -0.315  -0.007   0.044   0.181   0.001  -0.018  -0.028  -0.030   0.029  -0.013  -0.052  -0.005  -0.006   0.006
 -0.003   0.155  -0.078  -0.021   0.001   0.070   0.020   0.003  -0.079  -0.012  -0.000  -0.244  -0.122  -0.016  -0.002   0.000
  0.001  -0.066  -0.236   0.002  -0.017   0.141   0.008   0.010   0.011   0.017  -0.047   0.052  -0.005   0.003   0.003  -0.009
 -0.002   0.049  -0.018   0.397   0.046   0.006  -0.233  -0.041  -0.090   0.117  -0.020   0.024  -0.007  -0.018   0.023  -0.003
 -0.003   0.006  -0.016  -0.015  -0.233   0.010   0.018   0.140  -0.058   0.053   0.002  -0.000  -0.004  -0.011   0.011   0.000
 -0.003   0.002  -0.023  -0.006   0.006   0.004  -0.001  -0.000  -0.103  -0.024  -0.004  -0.004   0.000  -0.021  -0.004  -0.001
  0.003   0.029   0.037   0.036   0.300  -0.025  -0.030  -0.182   0.085  -0.155  -0.020   0.047  -0.007   0.018  -0.031  -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   0.001  -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  -0.001   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   0.000   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  -0.001   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   0.001   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  -0.001   0.001   0.001  -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  -0.000  -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  -0.000  -0.000   0.000  -0.000   0.000   0.000   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   0.001   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  -0.001  -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   0.001  -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     -32.51     10.99
 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   5.846   0.948   0.785   9.612
    2        2.032   5.842   0.962   0.787   9.623
    3        2.032   5.845   0.955   0.790   9.622
    4        2.032   5.845   0.956   0.788   9.621
    5        2.031   5.845   0.937   0.777   9.590
    6        2.032   5.845   0.948   0.783   9.607
    7        2.032   5.846   0.948   0.784   9.610
    8        2.032   5.845   0.953   0.787   9.617
    9        2.070   5.800   0.774   1.148   9.792
   10        2.031   5.844   0.936   0.779   9.591
   11        2.030   5.842   0.930   0.777   9.579
   12        2.030   5.842   0.928   0.777   9.576
   13        2.034   5.847   0.969   0.793   9.643
   14        2.034   5.849   0.970   0.795   9.648
   15        2.032   5.845   0.949   0.789   9.615
   16        2.034   5.847   0.967   0.800   9.647
   17        2.069   5.813   0.783   1.131   9.796
   18        2.034   5.845   0.966   0.804   9.650
   19        2.034   5.848   0.962   0.789   9.633
   20        2.041   5.828   1.023   0.813   9.705
   21        2.041   5.831   1.021   0.817   9.710
   22        2.035   5.848   0.973   0.798   9.653
   23        2.033   5.846   0.957   0.791   9.627
   24        2.032   5.845   0.948   0.782   9.607
   25        2.034   5.847   0.963   0.792   9.636
   26        2.034   5.849   0.967   0.795   9.645
   27        2.030   5.843   0.944   0.777   9.595
   28        2.031   5.845   0.946   0.783   9.605
   29        2.034   5.848   0.965   0.793   9.640
   30        2.032   5.845   0.959   0.789   9.625
   31        2.031   5.845   0.948   0.781   9.606
   32        2.031   5.844   0.945   0.786   9.606
   33        1.575   3.498   0.000   0.000   5.073
   34        1.578   3.518   0.000   0.000   5.096
   35        1.577   3.507   0.000   0.000   5.083
   36        1.578   3.507   0.000   0.000   5.085
   37        1.576   3.504   0.000   0.000   5.080
   38        1.578   3.515   0.000   0.000   5.094
   39        1.579   3.509   0.000   0.000   5.088
   40        1.577   3.510   0.000   0.000   5.087
   41        1.576   3.502   0.000   0.000   5.077
   42        1.579   3.520   0.000   0.000   5.099
   43        1.577   3.507   0.000   0.000   5.084
   44        1.580   3.524   0.000   0.000   5.103
   45        1.576   3.503   0.000   0.000   5.079
   46        1.578   3.507   0.000   0.000   5.086
   47        1.578   3.512   0.000   0.000   5.090
   48        1.578   3.507   0.000   0.000   5.084
   49        1.578   3.510   0.000   0.000   5.088
   50        1.576   3.499   0.000   0.000   5.075
   51        1.577   3.507   0.000   0.000   5.085
   52        1.580   3.513   0.000   0.000   5.093
   53        1.577   3.503   0.000   0.000   5.080
   54        1.578   3.510   0.000   0.000   5.088
   55        1.578   3.515   0.000   0.000   5.094
   56        1.578   3.510   0.000   0.000   5.088
   57        1.578   3.505   0.000   0.000   5.083
   58        1.578   3.514   0.000   0.000   5.092
   59        1.575   3.501   0.000   0.000   5.077
   60        1.579   3.517   0.000   0.000   5.095
   61        1.578   3.510   0.000   0.000   5.087
   62        1.577   3.510   0.000   0.000   5.087
   63        1.577   3.509   0.000   0.000   5.086
   64        1.579   3.522   0.000   0.000   5.100
   65        1.579   3.512   0.000   0.000   5.091
   66        1.578   3.507   0.000   0.000   5.085
   67        1.577   3.505   0.000   0.000   5.083
   68        1.575   3.507   0.000   0.000   5.082
   69        1.577   3.511   0.000   0.000   5.088
   70        1.578   3.513   0.000   0.000   5.091
   71        1.575   3.497   0.000   0.000   5.072
   72        1.574   3.488   0.000   0.000   5.062
   73        1.578   3.510   0.000   0.000   5.088
   74        1.576   3.505   0.000   0.000   5.082
   75        1.577   3.503   0.000   0.000   5.080
   76        1.579   3.516   0.000   0.000   5.095
   77        1.577   3.521   0.000   0.000   5.098
   78        1.578   3.509   0.000   0.000   5.087
   79        1.578   3.513   0.000   0.000   5.091
   80        1.577   3.499   0.000   0.000   5.075
   81        1.578   3.500   0.000   0.000   5.078
   82        1.580   3.520   0.000   0.000   5.100
   83        1.575   3.486   0.000   0.000   5.060
   84        1.580   3.526   0.000   0.000   5.106
   85        1.577   3.509   0.000   0.000   5.086
   86        1.577   3.500   0.000   0.000   5.077
   87        1.578   3.509   0.000   0.000   5.087
   88        1.577   3.510   0.000   0.000   5.087
   89        1.578   3.511   0.000   0.000   5.089
   90        1.580   3.515   0.000   0.000   5.095
   91        1.578   3.508   0.000   0.000   5.086
   92        1.577   3.508   0.000   0.000   5.085
   93        1.579   3.508   0.000   0.000   5.087
   94        1.577   3.506   0.000   0.000   5.083
   95        1.576   3.501   0.000   0.000   5.077
--------------------------------------------------
tot        164.507 407.981  30.300  25.959 628.746



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.005   0.005
    2       -0.000  -0.000   0.000   0.004   0.004
    3       -0.000  -0.000   0.000   0.004   0.005
    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   0.001   0.001
    9       -0.002  -0.008   0.028   0.843   0.861
   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   0.001   0.001
   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  -0.004
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.002   0.007  -0.028  -0.805  -0.824
   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  -0.002  -0.016  -0.018
   21       -0.000  -0.000  -0.001  -0.008  -0.009
   22        0.000   0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000   0.000  -0.000
   24       -0.000   0.000  -0.000   0.000   0.000
   25       -0.000   0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000  -0.004  -0.004
   27       -0.000   0.000   0.000  -0.002  -0.002
   28       -0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   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   0.000   0.000   0.000   0.000
   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   0.000   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  -0.003   0.000   0.000  -0.004
   64       -0.001  -0.013   0.000   0.000  -0.013
   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  -0.003   0.000   0.000  -0.004
   72       -0.000  -0.004   0.000   0.000  -0.005
   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   0.012   0.000   0.000   0.012
   78       -0.000  -0.000   0.000   0.000  -0.000
   79        0.000   0.005   0.000   0.000   0.005
   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   0.001   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   0.000   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   0.003  -0.002   0.010   0.010

    CHARGE:  cpu time      0.0750: real time      0.0750
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     58.0282: real time     58.0634
    FORNL :  cpu time      0.6476: real time      0.6476
    STRESS:  cpu time      1.9657: real time      1.9672
    FORCOR:  cpu time      0.2755: real time      0.2755
    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  -18320.00788-18339.31461-18366.17415   -46.64690     5.52484     9.85908
  Hartree  3601.07054  3606.64823  3592.58215   -28.35753     2.42140     6.17706
  E(xc)   -2770.61092 -2770.75383 -2770.80341     0.00711     0.01130     0.03485
  Local   -1513.67078 -1501.35846 -1460.22265    76.76139    -7.46632   -17.38377
  n-local   721.62388   723.55286   724.16862    -0.75961     0.37687    -0.01585
  augment  -574.25522  -573.74442  -573.87276    -1.68037    -0.31746    -0.09239
  Kinetic 15520.68808 15519.90254 15517.50263    -0.84713    -0.54708     1.00603
  Fock     -981.98499  -981.30489  -980.68744     3.70195     0.87405    -0.08479
  -------------------------------------------------------------------------------------
  Total      43.02482    43.79951    42.66508     2.17890     0.87761    -0.49978
  in kB      55.77830    56.78264    55.31193     2.82478     1.13775    -0.64792
  external pressure =       55.96 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
 -----------------------------------------------------------------------------------------------
   0.601E+01 -.428E+02 -.219E+02   -.648E+01 0.426E+02 0.218E+02   0.133E+00 0.415E+00 0.124E+00   0.422E-03 0.442E-03 0.341E-03
   0.317E+02 0.993E+01 -.326E+02   -.321E+02 -.970E+01 0.327E+02   -.287E-02 -.256E+00 -.874E-01   -.169E-03 -.780E-03 0.619E-04
   0.366E+02 -.295E+02 -.105E+02   -.366E+02 0.293E+02 0.112E+02   -.520E-01 -.153E+00 0.256E-02   -.941E-03 0.817E-03 0.603E-03
   -.194E+02 -.251E+01 -.557E+01   0.197E+02 0.316E+01 0.604E+01   0.195E+00 -.613E+00 -.319E+00   -.344E-03 0.415E-03 -.163E-03
   -.479E+02 -.232E+02 -.358E+02   0.480E+02 0.227E+02 0.361E+02   0.809E-01 0.540E-01 -.269E+00   0.206E-05 -.137E-02 -.869E-03
   0.445E+02 0.432E+02 -.438E+02   -.443E+02 -.434E+02 0.445E+02   -.285E+00 0.275E+00 -.647E+00   0.110E-02 -.120E-03 -.976E-03
   0.165E+02 0.327E+01 0.140E+01   -.168E+02 -.334E+01 -.800E+00   0.198E+00 0.277E-01 -.587E+00   -.307E-03 0.687E-03 -.166E-03
   -.426E+02 -.475E+02 -.207E+02   0.429E+02 0.479E+02 0.201E+02   0.485E-01 -.607E-01 0.224E+00   0.920E-03 0.131E-02 0.105E-02
   0.912E+02 -.130E+03 -.152E+03   -.922E+02 0.130E+03 0.152E+03   0.589E+00 0.210E+00 0.903E+00   0.244E-02 -.595E-02 0.565E-02
   0.606E+02 0.418E+02 -.387E+02   -.608E+02 -.423E+02 0.388E+02   0.192E-01 0.298E+00 0.688E-01   -.385E-03 -.703E-03 0.815E-03
   0.370E+02 -.435E+02 0.267E+02   -.361E+02 0.442E+02 -.275E+02   -.576E+00 -.511E+00 0.744E+00   -.178E-03 0.145E-02 -.576E-03
   0.541E+02 -.410E+02 0.387E+02   -.546E+02 0.406E+02 -.391E+02   0.395E+00 0.254E+00 0.405E+00   -.943E-03 -.510E-03 -.225E-03
   0.216E+02 -.556E+01 -.305E+01   -.219E+02 0.598E+01 0.261E+01   0.748E-01 -.470E+00 0.248E+00   -.300E-03 0.423E-03 -.538E-03
   -.211E+02 0.153E+02 -.899E+01   0.214E+02 -.150E+02 0.912E+01   0.482E-01 -.721E-01 -.254E+00   -.965E-03 -.435E-03 -.863E-03
   -.101E+02 0.153E+02 -.149E+02   0.998E+01 -.151E+02 0.149E+02   -.147E+00 -.122E+00 -.558E-01   0.258E-03 0.132E-02 -.899E-03
   -.240E+02 -.140E+02 -.188E+02   0.240E+02 0.139E+02 0.190E+02   -.337E+00 -.165E+00 -.107E+00   -.481E-03 -.110E-02 0.110E-02
   -.150E+03 0.127E+03 -.109E+03   0.150E+03 -.127E+03 0.109E+03   0.493E+00 -.252E+00 -.449E-01   -.405E-03 -.217E-02 0.319E-02
   0.276E+02 0.320E+02 -.274E+02   -.274E+02 -.318E+02 0.274E+02   0.213E-01 0.349E-01 0.397E+00   0.102E-02 0.151E-02 0.763E-03
   -.111E+02 -.610E+01 0.908E+01   0.107E+02 0.555E+01 -.902E+01   0.104E+00 0.154E+00 -.184E+00   0.802E-05 0.806E-03 0.135E-03
   -.161E+03 -.106E+03 0.130E+03   0.159E+03 0.105E+03 -.128E+03   0.190E+01 0.793E+00 -.135E+01   0.204E-02 0.184E-03 -.712E-03
   0.995E+02 0.148E+03 0.140E+03   -.983E+02 -.145E+03 -.138E+03   -.794E+00 -.205E+01 -.126E+01   -.732E-04 -.183E-02 0.585E-03
   0.299E+01 0.167E+02 0.744E+01   -.331E+01 -.156E+02 -.824E+01   0.149E+00 -.484E+00 0.399E-01   -.401E-03 0.512E-03 0.152E-03
   -.175E+02 -.170E+02 0.587E+01   0.173E+02 0.168E+02 -.579E+01   -.994E-01 0.306E+00 0.188E+00   0.317E-03 0.748E-03 -.909E-03
   0.343E+02 -.192E+02 0.411E+02   -.340E+02 0.187E+02 -.407E+02   -.424E+00 0.135E+00 0.141E-01   -.178E-03 -.352E-03 -.156E-02
   0.244E+02 0.141E+02 0.353E+02   -.239E+02 -.141E+02 -.345E+02   -.251E+00 -.169E+00 -.736E+00   -.333E-03 -.415E-03 -.699E-03
   -.180E+02 0.947E+01 -.166E+02   0.179E+02 -.938E+01 0.166E+02   0.120E+00 0.684E-01 0.230E+00   -.966E-03 0.118E-02 0.567E-03
   -.348E+02 0.310E+02 0.263E+02   0.342E+02 -.312E+02 -.266E+02   0.232E+00 -.193E+00 0.187E+00   -.343E-03 -.929E-03 0.681E-03
   -.307E+02 0.297E+02 0.216E+02   0.306E+02 -.295E+02 -.224E+02   0.875E-01 -.733E-01 0.387E+00   0.387E-03 0.899E-03 0.765E-03
   -.221E+02 -.654E+01 0.221E+02   0.220E+02 0.665E+01 -.217E+02   0.475E+00 -.270E+00 -.487E+00   0.416E-04 -.512E-03 -.879E-03
   -.317E+02 0.338E+02 0.359E+02   0.318E+02 -.342E+02 -.353E+02   0.993E-01 -.134E+00 -.398E+00   0.416E-03 -.790E-03 -.130E-02
   0.578E+01 0.469E+01 0.153E+02   -.595E+01 -.443E+01 -.149E+02   0.273E+00 -.165E+00 -.407E+00   0.259E-03 0.448E-03 -.640E-03
   -.682E+01 0.389E+01 0.161E+02   0.708E+01 -.356E+01 -.158E+02   -.645E-01 -.304E-01 -.468E+00   -.257E-03 0.500E-03 -.524E-03
   0.937E+01 0.106E+02 -.140E+01   -.895E+01 -.116E+02 0.841E+00   -.612E+00 0.829E+00 0.614E+00   -.365E-03 -.482E-03 0.338E-03
   -.345E+02 0.270E+02 0.885E+01   0.352E+02 -.262E+02 -.101E+02   -.829E+00 -.788E+00 0.122E+01   -.537E-03 0.269E-03 0.946E-03
   -.362E+02 -.891E+00 0.280E+02   0.372E+02 0.754E+00 -.282E+02   -.104E+01 -.180E-01 0.132E+00   0.388E-03 -.543E-03 -.325E-03
   0.278E+02 0.435E+02 0.102E+01   -.273E+02 -.428E+02 -.525E+00   -.273E+00 -.102E+01 -.261E+00   0.198E-03 -.492E-04 0.442E-03
   0.110E+02 -.211E+01 -.443E+01   -.118E+02 0.159E+01 0.489E+01   0.756E+00 0.560E+00 -.320E+00   -.317E-03 0.495E-03 0.182E-03
   -.403E+02 -.298E+02 0.110E+02   0.404E+02 0.301E+02 -.117E+02   0.240E+00 -.771E-01 0.709E+00   0.411E-03 0.143E-03 0.486E-03
   0.129E+02 0.940E+01 0.377E+02   -.110E+02 -.998E+01 -.380E+02   -.137E+01 0.817E+00 0.399E+00   -.360E-03 -.400E-03 -.465E-03
   -.760E+00 0.279E+01 0.107E+01   0.658E+00 -.271E+01 -.865E-01   0.192E+00 0.113E+00 -.782E+00   -.212E-03 -.315E-04 -.533E-04
   -.727E+01 0.336E+01 0.745E+01   0.685E+01 -.354E+01 -.744E+01   0.575E+00 -.192E+00 -.537E-01   0.676E-04 0.474E-03 -.102E-03
   -.290E+01 -.344E+01 -.576E+01   0.388E+01 0.494E+01 0.552E+01   -.851E+00 -.133E+01 0.393E+00   -.200E-03 -.301E-03 -.349E-03
   -.931E+01 -.209E+01 -.232E+01   0.888E+01 0.269E+01 0.313E+01   0.447E+00 -.428E+00 -.103E+01   -.847E-04 0.870E-04 -.625E-03
   -.456E+02 -.110E+02 -.238E+02   0.463E+02 0.125E+02 0.231E+02   -.810E+00 -.120E+01 0.500E+00   -.710E-03 -.103E-02 -.203E-03
   -.593E+01 -.445E+01 0.126E+01   0.608E+01 0.430E+01 -.155E+01   -.180E+00 0.436E+00 0.455E+00   0.345E-03 0.985E-03 0.301E-03
   0.462E+02 -.463E+02 0.115E+02   -.469E+02 0.472E+02 -.112E+02   0.190E+00 -.234E+00 -.524E+00   -.812E-03 0.395E-03 -.203E-03
   0.508E+00 0.214E+02 0.344E+02   -.862E+00 -.209E+02 -.358E+02   0.530E+00 -.334E+00 0.911E+00   0.200E-03 -.263E-03 -.136E-03
   0.167E+02 -.165E+01 -.217E+00   -.164E+02 0.124E+01 0.955E+00   -.674E+00 0.494E+00 -.536E+00   -.662E-04 0.358E-03 -.185E-03
   0.261E+01 -.149E+02 0.196E+01   -.207E+01 0.150E+02 -.647E+00   -.624E+00 0.624E-01 -.972E+00   -.108E-03 0.369E-04 -.205E-03
   -.840E+01 0.566E+01 -.928E+01   0.925E+01 -.611E+01 0.102E+02   -.708E+00 0.434E+00 -.470E+00   0.115E-03 -.338E-03 -.928E-03
   0.134E+02 0.299E+01 -.113E+02   -.137E+02 -.323E+01 0.129E+02   0.185E+00 0.495E+00 -.130E+01   0.741E-04 0.557E-04 -.340E-03
   0.147E+02 -.876E+01 -.109E+01   -.166E+02 0.100E+02 0.118E+01   0.153E+01 -.105E+01 0.293E-01   -.185E-03 0.299E-03 -.193E-03
   -.126E+02 -.506E+01 -.146E+01   0.124E+02 0.508E+01 0.780E+00   0.180E+00 -.163E+00 0.985E+00   0.325E-04 -.870E-04 -.432E-03
   0.424E+02 0.266E+02 -.561E+02   -.434E+02 -.280E+02 0.582E+02   0.773E+00 0.860E+00 -.176E+01   0.589E-03 -.490E-03 0.448E-03
   0.122E+02 0.109E+02 -.107E+02   -.125E+02 -.113E+02 0.108E+02   -.135E+00 0.178E+00 -.439E-01   -.486E-03 0.134E-03 0.517E-04
   0.879E+00 -.163E+02 0.792E+01   -.271E+01 0.176E+02 -.952E+01   0.164E+01 -.873E+00 0.140E+01   -.567E-04 0.709E-03 0.834E-04
   -.201E+02 -.236E+02 0.462E+02   0.214E+02 0.235E+02 -.483E+02   -.109E+01 0.130E+00 0.152E+01   0.562E-04 0.385E-03 -.721E-03
   0.115E+02 -.386E+01 0.399E+00   -.132E+02 0.411E+01 0.780E-01   0.151E+01 -.425E+00 -.633E+00   0.197E-03 0.424E-03 -.313E-03
   0.127E+02 -.368E+01 -.112E+02   -.132E+02 0.311E+01 0.114E+02   0.556E+00 0.450E+00 0.890E-01   0.101E-04 -.138E-03 -.258E-03
   0.979E+01 0.492E+02 -.309E+02   -.109E+02 -.510E+02 0.304E+02   0.101E+01 0.187E+01 -.156E-01   0.834E-03 0.830E-03 -.451E-03
   0.214E+02 0.128E+01 -.226E+02   -.228E+02 -.220E+01 0.236E+02   0.120E+01 0.595E+00 -.710E+00   0.178E-04 0.627E-03 0.249E-03
   0.102E+01 -.104E+02 -.192E+02   0.444E+00 0.103E+02 0.206E+02   -.119E+01 -.275E-01 -.102E+01   -.357E-03 -.164E-03 0.237E-03
   -.973E+01 -.367E+02 -.219E+02   0.982E+01 0.372E+02 0.205E+02   0.517E-01 -.468E+00 0.905E+00   0.490E-03 -.655E-03 0.102E-02
   0.556E+01 -.256E+02 -.165E+02   -.361E+01 0.254E+02 0.154E+02   -.116E+01 -.586E-01 0.560E+00   -.580E-04 -.458E-03 0.992E-03
   0.199E+02 0.211E+02 -.134E+02   -.210E+02 -.227E+02 0.135E+02   0.549E+00 0.112E+01 -.453E+00   -.471E-03 -.443E-03 0.201E-03
   0.189E+02 -.146E+02 0.756E+00   -.197E+02 0.138E+02 0.186E+00   0.356E+00 0.668E+00 -.741E+00   -.321E-03 -.429E-04 0.215E-03
   -.289E+02 -.955E+01 -.252E+02   0.308E+02 0.944E+01 0.265E+02   -.162E+01 0.213E+00 -.918E+00   0.148E-04 -.224E-03 0.237E-03
   -.268E+01 -.571E+01 -.876E+02   0.173E+01 0.656E+01 0.887E+02   0.791E+00 -.551E+00 -.903E+00   0.593E-03 -.541E-03 -.103E-02
   0.132E+02 0.175E+02 -.160E+02   -.128E+02 -.180E+02 0.158E+02   -.238E+00 0.433E+00 0.402E+00   0.312E-03 0.167E-03 0.494E-04
   -.333E+01 -.754E+00 -.415E+01   0.402E+01 -.111E+00 0.420E+01   -.725E+00 0.668E+00 -.103E+00   -.350E-03 0.456E-03 0.121E-03
   -.108E+02 -.912E+02 0.135E+02   0.100E+02 0.918E+02 -.141E+02   0.631E+00 0.581E-01 0.289E+00   0.530E-03 0.122E-02 -.148E-03
   0.993E+02 -.167E+01 0.176E+02   -.101E+03 0.291E+01 -.189E+02   0.108E+01 -.810E+00 0.133E+01   -.403E-03 -.111E-02 0.598E-03
   0.167E+01 0.217E+02 -.221E+01   -.145E+01 -.220E+02 0.197E+01   -.905E-01 -.148E+00 0.371E+00   -.415E-03 0.217E-04 0.308E-03
   0.294E+02 -.261E+02 0.243E+02   -.300E+02 0.267E+02 -.250E+02   0.335E+00 -.236E+00 0.541E+00   -.262E-03 0.164E-03 -.438E-03
   0.138E+02 0.361E+01 0.356E+02   -.146E+02 -.369E+01 -.374E+02   0.683E+00 -.846E-02 0.120E+01   -.167E-03 -.336E-03 -.178E-03
   0.932E+01 -.720E+01 -.174E+02   -.971E+01 0.749E+01 0.187E+02   0.196E+00 0.545E-02 -.500E+00   -.138E-03 -.394E-04 -.238E-03
   -.289E+02 0.138E+02 -.112E+02   0.288E+02 -.127E+02 0.102E+02   0.146E+00 -.850E+00 0.822E+00   -.682E-03 0.536E-03 -.356E-03
   -.526E+01 -.136E+02 -.169E+02   0.567E+01 0.150E+02 0.173E+02   -.574E+00 -.137E+01 -.471E+00   0.380E-03 0.847E-03 0.220E-03
   -.739E+02 -.184E+02 0.570E+01   0.725E+02 0.199E+02 -.583E+01   0.150E+01 -.113E+01 0.106E+00   0.871E-03 -.117E-02 0.954E-03
   0.629E+01 0.774E+02 0.340E+02   -.744E+01 -.763E+02 -.367E+02   0.113E+01 -.128E+01 0.219E+01   0.544E-03 0.678E-05 0.138E-02
   0.138E+02 -.283E+02 0.174E+02   -.128E+02 0.301E+02 -.188E+02   -.111E+01 -.786E+00 0.110E+01   -.482E-04 0.676E-03 0.115E-03
   -.514E+01 0.364E+01 -.845E+01   0.276E+01 -.662E+01 0.123E+02   0.214E+01 0.260E+01 -.357E+01   0.336E-03 0.188E-03 -.366E-03
   -.152E+01 0.369E+00 0.772E+02   0.695E+00 0.339E+00 -.754E+02   0.912E+00 -.580E+00 -.202E+01   0.164E-03 -.705E-03 -.107E-02
   0.612E+01 0.254E+01 0.409E+00   -.459E+01 0.384E-02 0.165E+01   -.140E+01 -.236E+01 -.142E+01   -.702E-04 -.128E-03 -.136E-03
   -.115E+02 0.122E+02 0.427E+01   0.127E+02 -.129E+02 -.424E+01   -.812E+00 0.207E+00 0.195E-01   -.157E-03 0.331E-03 -.120E-03
   -.642E+01 -.148E+02 -.306E+01   0.674E+01 0.151E+02 0.250E+01   -.334E+00 -.347E+00 0.362E+00   0.892E-04 -.188E-03 -.466E-03
   0.240E+02 0.107E+02 -.189E+01   -.246E+02 -.112E+02 0.171E+01   0.551E+00 0.350E+00 0.274E+00   0.963E-04 -.230E-03 -.502E-03
   -.208E+01 -.875E-02 0.443E+01   0.246E+01 0.739E-02 -.436E+01   -.303E+00 0.301E+00 -.127E+00   -.249E-03 0.500E-04 -.319E-03
   -.154E+02 0.424E+01 -.865E+01   0.149E+02 -.468E+01 0.928E+01   0.636E+00 0.357E+00 -.457E+00   0.397E-04 0.741E-03 0.344E-03
   -.118E+02 0.217E+02 0.165E+02   0.114E+02 -.228E+02 -.168E+02   0.343E+00 0.571E+00 0.131E+00   0.631E-04 -.813E-04 0.156E-04
   -.106E+02 -.705E+01 0.141E+02   0.113E+02 0.725E+01 -.140E+02   -.339E+00 -.103E+00 -.101E+00   0.154E-03 0.513E-03 -.167E-03
   -.210E+02 0.807E+01 -.186E+01   0.213E+02 -.885E+01 0.178E+01   -.173E+00 0.635E+00 0.573E-01   -.367E-04 -.394E-03 -.676E-03
   -.161E+01 0.173E+02 0.541E+01   0.199E+01 -.180E+02 -.681E+01   -.413E+00 0.738E+00 0.890E+00   0.265E-03 0.927E-04 -.673E-03
   0.317E+01 -.567E+01 0.203E+01   -.258E+01 0.609E+01 -.224E+01   -.753E+00 -.563E+00 0.222E+00   -.169E-05 0.310E-03 -.152E-03
   -.953E+01 0.617E+01 -.805E+01   0.994E+01 -.716E+01 0.878E+01   -.645E+00 0.786E+00 -.594E+00   -.488E-05 0.406E-03 -.339E-03
 -----------------------------------------------------------------------------------------------
   -.620E+01 0.625E+01 0.854E+01   -.256E-12 -.108E-12 0.213E-13   0.520E+01 -.499E+01 -.517E+01   0.146E-02 -.194E-02 0.641E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.40010      0.03521     -0.01755        -0.301104      0.352877      0.046011
      8.05469      2.76201     -0.05358        -0.469173     -0.104066     -0.023238
      8.09985      0.05276      2.58378        -0.033489     -0.363914      0.685101
      0.00060      0.07491     10.64514         0.574284     -0.149773      0.024184
      2.66737      2.71768     -0.03533         0.285850     -0.365088     -0.049995
      5.38353      5.36821      0.02276        -0.118004      0.106317     -0.129563
      8.08150      8.10979     10.71523        -0.084568     -0.030550     -0.163674
      2.66666     -0.04451      2.68643         0.372208      0.227711     -0.291683
      5.34307      2.60898      2.62819         0.510552      0.116001      0.208029
      8.07854      5.42071      2.66646        -0.173621     -0.080617      0.182145
      5.39269     10.67887      5.33144         0.160500     -0.029318      0.184929
      8.04573      2.71098      5.28599         0.099084     -0.037456      0.098362
      8.06501      0.07501      7.97537        -0.279553     -0.193547     -0.126755
     -0.01057      5.41132      0.03027         0.366772      0.151555     -0.201425
      2.74078      8.07467      0.06166        -0.315146      0.031025     -0.048162
      0.05995      2.72396      2.63599        -0.453650     -0.222860      0.035572
      2.60192      5.40122      2.69811         0.475135      0.238414     -0.398713
      5.39262      8.01785      2.65387         0.193104      0.209390      0.497643
     -0.00708      0.06522      5.32334        -0.277282     -0.364749     -0.185345
      2.57780      2.64097      5.42198         0.256323     -0.383688      0.521529
      5.41941      5.49167      5.47464         0.161224     -0.272360     -0.364164
      8.07890      8.08322      5.36997        -0.111699      0.478772     -0.732808
      2.71535      0.03696      8.04679        -0.341111      0.257524      0.344620
      5.36896      2.72621      7.98234        -0.261096     -0.299419      0.380331
      8.03357      5.42472      8.05922         0.168730     -0.265953     -0.121108
      0.00466      8.10182      2.65933         0.019127      0.185523      0.299177
      0.00195      5.45929      5.37644        -0.286602     -0.366699      0.032257
      2.66121      8.08245      5.41062         0.087912      0.126158     -0.231366
     -0.04950      2.79386      8.02360         0.491153     -0.241182     -0.194854
      2.64231      5.46094      8.09666         0.155049     -0.574433      0.117847
      5.36928      8.10595      8.10971         0.198565      0.053852     -0.095440
      0.00327      8.11023      8.08613         0.194305      0.291643     -0.215630
      9.45809      4.13542      4.03725        -0.289792     -0.087091      0.154138
      1.30756      6.76581      4.09179        -0.253732     -0.078658      0.185078
      1.31515      4.16263      6.73320        -0.140998     -0.171099     -0.056153
      6.69145      6.67508      3.97238         0.159355     -0.498791      0.197949
      9.40413      9.47320      3.96647         0.017040      0.119462      0.098494
      1.34025      1.31402      3.94756         0.310787      0.184972      0.199667
      6.65952      4.02568      6.67054         0.298729      0.381216      0.137797
      9.39467      6.75240      6.69862         0.124264      0.208469      0.089013
      1.28952      9.53988      6.72739         0.240648     -0.425532     -0.067161
      9.34982      4.05139      9.40063        -0.003381     -0.021250      0.217862
      1.33780      6.77867      9.47051         0.076713      0.116037     -0.391478
      1.36251      3.96595      1.32372        -0.177659      0.137424     -0.122612
      4.02525      9.28867      3.99641        -0.052277      0.354749      0.243910
      6.86090      1.12338      4.07529        -0.493795      0.680764     -0.305402
      4.02289      6.73456      6.90992         0.264615      0.126022     -0.416960
      6.71592      9.38570      6.69101        -0.424860      0.167322      0.112746
      9.39959      1.42787      6.55335        -0.177307      0.170266      0.201036
      3.98495      4.07047      9.23899         0.033157      0.056608      0.362616
      6.71803      6.74180      9.33574        -0.080334      0.322983      0.114649
      9.45750      9.39810      9.34736        -0.159351      0.085592      0.125552
      1.35790      1.45338      9.26517        -0.004570     -0.171708      0.456619
      6.83260      4.15780      1.25024        -0.155328     -0.387201      0.110480
      9.42970      6.83373      1.31217        -0.455844     -0.261343      0.075351
      1.39468      9.34520      1.34689         0.050702      0.333213     -0.003883
      4.00591      1.35762      6.79387         0.046843     -0.045638     -0.330069
      4.08984      9.45019      9.41596         0.006775     -0.241783     -0.253998
      6.73349      1.43031      9.31767         0.144745     -0.051233      0.324614
      4.07423      6.68878      1.47456         0.050702      0.384243     -0.531640
      6.78493      9.47732      1.27747        -0.046748     -0.253007      0.200794
      9.33856      1.45388      1.16547         0.104200     -0.151958      0.262192
      3.89434      1.28039      1.38948         0.134208     -0.063294     -0.382675
      6.63734      1.41680      1.32323         0.629474     -0.285605     -0.455623
      9.48933      4.14909      1.40910        -0.457755     -0.251665     -0.408177
      9.47187      1.43426      3.87485        -0.370435      0.041402      0.088984
      1.27878      1.30415      1.22724         0.002242      0.136840      0.324075
      4.05926      3.98692      1.28716        -0.038987      0.232426      0.112552
      6.73360      6.77877      1.26430         0.135795      0.025542      0.201369
      9.46356      9.50194      1.28418        -0.160009     -0.104413     -0.069954
      4.02813      1.26575      4.14222        -0.084273      0.777688     -0.236609
      6.70555      3.97040      4.00114        -0.397922      0.327459      0.231223
      9.37169      6.82704      3.98835         0.120683     -0.491028      0.188465
      6.70944      1.33348      6.66466        -0.163527      0.278754     -0.053645
      9.34936      4.10984      6.75471         0.005041     -0.090919     -0.415344
      9.43551      1.33951      9.19875        -0.171198      0.306487      0.675407
      1.31967      6.70571      1.37602         0.127090      0.047250     -0.091644
      4.12323      9.38874      1.33846        -0.273954     -0.157959     -0.077334
      1.39765      3.95391      4.08320         0.340115      0.243490      0.004415
      4.00617      6.61810      4.23266         0.167848     -0.401507     -0.188743
      6.74871      9.21432      3.99872        -0.371908      0.955767     -0.096728
      1.31773      1.45034      6.66506         0.086532      0.015372     -0.245148
      3.96834      4.05339      6.50502         0.223355      0.046914     -0.587446
      6.71542      6.76054      6.65456        -0.092287     -0.178705      0.435928
      9.35364      9.49695      6.67060         0.285849     -0.434693      0.043372
      4.06532      1.40595      9.44997        -0.059562     -0.126104     -0.145386
      6.67300      4.09104      9.33276         0.071302     -0.097084      0.136482
      9.38562      6.69723      9.38696         0.033155      0.343576     -0.080246
      1.33009      9.40454      4.03316         0.242478     -0.021295      0.119173
      1.33583      6.86291      6.77718         0.021684     -0.395397     -0.139314
      3.98380      9.38725      6.71710         0.322024      0.087843     -0.048407
      1.28353      4.11859      9.40137         0.118937     -0.061014     -0.010103
      4.04566      6.74360      9.55350        -0.087929      0.164493     -0.390647
      6.78641      9.47273      9.35960        -0.282472     -0.246237      0.043873
      1.43800      9.46201      9.39874        -0.332675     -0.088525      0.042839
 -----------------------------------------------------------------------------------
    total drift:                                0.077077      0.077634      0.037450


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1019.54607924 eV

  energy  without entropy=    -1019.54607924  energy(sigma->0) =    -1019.54607924

 d Force = 0.1849610E+01[ 0.697E+00, 0.300E+01]  d Energy = 0.1865811E+01-0.162E-01
 d Force = 0.8221568E+02[ 0.553E+02, 0.109E+03]  d Ewald  = 0.8227862E+02-0.629E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9614: real time      3.9635


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -1.865811  1 .order   -1.849610   -3.002433   -0.696787
  (g-gl).g = 0.371E+01      g.g   = 0.362E+01  gl.gl    = 0.739E+01
 g(Force)  = 0.362E+01   g(Stress)= 0.000E+00 ortho     = 0.928E-02
 gamma     =   0.50226
 trial     =   0.82735
 opt step  =   1.06452  (harmonic =   1.07738) maximal distance =0.14819664
 next E    = -1019.646331   (d E  =  -1.96606)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0276: real time      0.0924
    FEWALD:  cpu time      0.0045: real time      0.0045

 real space projection operators:
  total allocation   :      64580.19 KBytes
  max/ min on nodes  :       4805.44       3688.62

    ORTHCH:  cpu time      0.2127: real time      0.2127
     LOOP+:  cpu time   1315.7877: real time   1317.1698


--------------------------------------- Ionic step       16  -------------------------------------------




--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2661: real time      0.2665
    SETDIJ:  cpu time      3.6924: real time      3.6940
     EDDAV:  cpu time     26.1202: real time     26.1376
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.1578: real time     30.1777

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1150944E+01  (-0.6855607E+01)
 number of electron     762.0000032 magnetization       0.0000001
 augmentation part      -16.3572889 magnetization       0.0132251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10787.13149708
  -exchange      EXHF   =      2069.82782058
  -V(xc)+E(xc)   XCENC  =      1528.71925717
  PAW double counting   =     61220.77978332   -60612.44974602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4693.55551589
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.39510696 eV

  energy without entropy =    -1018.39510696  energy(sigma->0) =    -1018.39510696
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2957
    SETDIJ:  cpu time      3.6928: real time      3.6947
     EDDAV:  cpu time     27.4018: real time     27.4197
       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     31.4532: real time     31.4886

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1157672E+01  (-0.5502409E+00)
 number of electron     762.0000027 magnetization       0.0000001
 augmentation part      -16.3394645 magnetization       0.0113788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10785.43688662
  -exchange      EXHF   =      2069.74335817
  -V(xc)+E(xc)   XCENC  =      1528.63946954
  PAW double counting   =     61229.28056185   -60620.88990928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.30416366
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.55277904 eV

  energy without entropy =    -1019.55277904  energy(sigma->0) =    -1019.55277904
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2960
    SETDIJ:  cpu time      3.7166: real time      3.7184
     EDDAV:  cpu time     27.7316: real time     27.7515
       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     31.8073: real time     31.8462

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.9406302E-01  (-0.5603752E-01)
 number of electron     762.0000024 magnetization       0.0000001
 augmentation part      -16.3117265 magnetization       0.0078143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.39620368
  -exchange      EXHF   =      2070.16383789
  -V(xc)+E(xc)   XCENC  =      1528.71568564
  PAW double counting   =     61223.51612427   -60615.11022802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.95084913
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64684207 eV

  energy without entropy =    -1019.64684207  energy(sigma->0) =    -1019.64684207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2958
    SETDIJ:  cpu time      3.7294: real time      3.7312
     EDDAV:  cpu time     28.2143: real time     28.2343
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0765
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.3003: real time     32.3399

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.3976043E-02  (-0.1182882E-01)
 number of electron     762.0000022 magnetization       0.0000001
 augmentation part      -16.3080125 magnetization       0.0038674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.66517852
  -exchange      EXHF   =      2069.97741808
  -V(xc)+E(xc)   XCENC  =      1528.72025063
  PAW double counting   =     61216.74567892   -60608.39629848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.43952762
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64286602 eV

  energy without entropy =    -1019.64286602  energy(sigma->0) =    -1019.64286602
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2961
    SETDIJ:  cpu time      3.7327: real time      3.7341
     EDDAV:  cpu time     27.7881: real time     27.8065
       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     31.8794: real time     31.9154

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.1580173E-02  (-0.5079334E-02)
 number of electron     762.0000020 magnetization       0.0000001
 augmentation part      -16.3147828 magnetization       0.0023499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.73777721
  -exchange      EXHF   =      2069.94809590
  -V(xc)+E(xc)   XCENC  =      1528.71786056
  PAW double counting   =     61212.28736803   -60603.98347022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.29131423
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64444620 eV

  energy without entropy =    -1019.64444620  energy(sigma->0) =    -1019.64444620
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7181: real time      3.7199
     EDDAV:  cpu time     28.2292: real time     28.2475
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0764: real time      0.0768
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.3208: real time     32.3415

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.7862739E-03  (-0.1827137E-02)
 number of electron     762.0000020 magnetization       0.0000001
 augmentation part      -16.3127174 magnetization       0.0020891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.89483658
  -exchange      EXHF   =      2069.99825982
  -V(xc)+E(xc)   XCENC  =      1528.72842403
  PAW double counting   =     61208.88989857   -60600.59219553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.18957375
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64523247 eV

  energy without entropy =    -1019.64523247  energy(sigma->0) =    -1019.64523247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2955
    SETDIJ:  cpu time      3.7171: real time      3.7189
     EDDAV:  cpu time     28.2426: real time     28.2619
       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     32.3183: real time     32.3561

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.5415936E-03  (-0.7359965E-03)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3131006 magnetization       0.0019517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.84928067
  -exchange      EXHF   =      2069.95574881
  -V(xc)+E(xc)   XCENC  =      1528.72601529
  PAW double counting   =     61206.94166401   -60598.65381469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.18089778
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64577406 eV

  energy without entropy =    -1019.64577406  energy(sigma->0) =    -1019.64577406
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2951
    SETDIJ:  cpu time      3.7178: real time      3.7197
     EDDAV:  cpu time     28.3964: real time     28.4199
       DOS:  cpu time      0.0107: real time      0.0110
    CHARGE:  cpu time      0.0849: real time      0.0861
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     32.4925: real time     32.5350

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.2529641E-03  (-0.2963128E-03)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3114357 magnetization       0.0016412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.87837660
  -exchange      EXHF   =      2069.97531948
  -V(xc)+E(xc)   XCENC  =      1528.72988419
  PAW double counting   =     61205.63631595   -60597.35403963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.16992137
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64602703 eV

  energy without entropy =    -1019.64602703  energy(sigma->0) =    -1019.64602703
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2906: real time      0.3071
    SETDIJ:  cpu time      3.7238: real time      3.7260
     EDDAV:  cpu time     28.3229: real time     28.3442
       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     32.4152: real time     32.4551

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) :-0.1430235E-03  (-0.1434527E-03)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3112210 magnetization       0.0011665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.86316258
  -exchange      EXHF   =      2069.96146587
  -V(xc)+E(xc)   XCENC  =      1528.72874756
  PAW double counting   =     61204.79011526   -60596.51644904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.16167809
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64617005 eV

  energy without entropy =    -1019.64617005  energy(sigma->0) =    -1019.64617005
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2942
    SETDIJ:  cpu time      3.7202: real time      3.7221
     EDDAV:  cpu time     28.3625: real time     28.3820
       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     32.4390: real time     32.4769

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.8397961E-04  (-0.7586337E-04)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3102557 magnetization       0.0006013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.90763441
  -exchange      EXHF   =      2069.97849883
  -V(xc)+E(xc)   XCENC  =      1528.73169805
  PAW double counting   =     61204.32683234   -60596.05913205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.13130776
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64625403 eV

  energy without entropy =    -1019.64625403  energy(sigma->0) =    -1019.64625403
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2957
    SETDIJ:  cpu time      3.7218: real time      3.7230
     EDDAV:  cpu time     27.9934: real time     28.0121
       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     32.0898: real time     32.1104

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.6168581E-04  (-0.4591146E-04)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3102367 magnetization       0.0001432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.91127212
  -exchange      EXHF   =      2069.96734790
  -V(xc)+E(xc)   XCENC  =      1528.73076244
  PAW double counting   =     61203.98461357   -60595.72265267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.10990579
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64631572 eV

  energy without entropy =    -1019.64631572  energy(sigma->0) =    -1019.64631572
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2966
    SETDIJ:  cpu time      3.7706: real time      3.7722
     EDDAV:  cpu time     27.8805: real time     27.8988
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0789: real time      0.0793
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0110: real time     32.0491

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.4740053E-04  (-0.3210605E-04)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3100684 magnetization      -0.0002198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.93182248
  -exchange      EXHF   =      2069.97348172
  -V(xc)+E(xc)   XCENC  =      1528.73171595
  PAW double counting   =     61203.85494349   -60595.59635077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.09312199
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64636312 eV

  energy without entropy =    -1019.64636312  energy(sigma->0) =    -1019.64636312
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2948: real time      0.2949
    SETDIJ:  cpu time      3.7518: real time      3.7537
     EDDAV:  cpu time     27.6807: real time     27.6985
       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     31.8071: real time     31.8269

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.4082432E-04  (-0.2482192E-04)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3099613 magnetization      -0.0005037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.94443386
  -exchange      EXHF   =      2069.97185943
  -V(xc)+E(xc)   XCENC  =      1528.73200058
  PAW double counting   =     61203.72890043   -60595.47237140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.07715009
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64640394 eV

  energy without entropy =    -1019.64640394  energy(sigma->0) =    -1019.64640394
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2955
    SETDIJ:  cpu time      3.7251: real time      3.7265
     EDDAV:  cpu time     27.2886: real time     27.3084
       DOS:  cpu time      0.0015: real time      0.0018
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3726: real time     31.4096

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.3575372E-04  (-0.2048454E-04)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3097742 magnetization      -0.0007381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.94981295
  -exchange      EXHF   =      2069.97176086
  -V(xc)+E(xc)   XCENC  =      1528.73216257
  PAW double counting   =     61203.69157023   -60595.43676985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.07014152
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64643970 eV

  energy without entropy =    -1019.64643970  energy(sigma->0) =    -1019.64643970
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2945
    SETDIJ:  cpu time      3.7177: real time      3.7195
     EDDAV:  cpu time     26.9661: real time     26.9854
       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     31.0411: real time     31.0781

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.3256183E-04  (-0.1788206E-04)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3096077 magnetization      -0.0009396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.95642065
  -exchange      EXHF   =      2069.97200933
  -V(xc)+E(xc)   XCENC  =      1528.73234814
  PAW double counting   =     61203.65457821   -60595.40112372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.06265454
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64647226 eV

  energy without entropy =    -1019.64647226  energy(sigma->0) =    -1019.64647226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2962
    SETDIJ:  cpu time      3.7202: real time      3.7221
     EDDAV:  cpu time     26.1063: real time     26.1243
       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     30.1833: real time     30.2216

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.2985113E-04  (-0.1598032E-04)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3094517 magnetization      -0.0011243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.96092235
  -exchange      EXHF   =      2069.97209004
  -V(xc)+E(xc)   XCENC  =      1528.73247954
  PAW double counting   =     61203.65190443   -60595.39969511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.05714963
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64650211 eV

  energy without entropy =    -1019.64650211  energy(sigma->0) =    -1019.64650211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.3044
    SETDIJ:  cpu time      3.7171: real time      3.7190
     EDDAV:  cpu time     26.0671: real time     26.0854
       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     30.1435: real time     30.1886

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) :-0.2788968E-04  (-0.1474978E-04)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3093548 magnetization      -0.0012838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.96537612
  -exchange      EXHF   =      2069.97215765
  -V(xc)+E(xc)   XCENC  =      1528.73259342
  PAW double counting   =     61203.65378982   -60595.40264348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.05184224
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64653000 eV

  energy without entropy =    -1019.64653000  energy(sigma->0) =    -1019.64653000
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2946: real time      0.2955
    SETDIJ:  cpu time      3.7243: real time      3.7258
     EDDAV:  cpu time     26.0019: real time     26.0198
       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     30.0994: real time     30.1197

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.2620762E-04  (-0.1371411E-04)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3092730 magnetization      -0.0014261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.96904245
  -exchange      EXHF   =      2069.97223413
  -V(xc)+E(xc)   XCENC  =      1528.73269257
  PAW double counting   =     61203.65767924   -60595.40734774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.04756293
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64655621 eV

  energy without entropy =    -1019.64655621  energy(sigma->0) =    -1019.64655621
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2961
    SETDIJ:  cpu time      3.7150: real time      3.7164
     EDDAV:  cpu time     25.9224: real time     25.9404
       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     29.9983: real time     30.0315

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.2473204E-04  (-0.1283581E-04)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3092048 magnetization      -0.0015457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.97205771
  -exchange      EXHF   =      2069.97230095
  -V(xc)+E(xc)   XCENC  =      1528.73278517
  PAW double counting   =     61203.66197132   -60595.41227873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.04409290
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64658094 eV

  energy without entropy =    -1019.64658094  energy(sigma->0) =    -1019.64658094
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2766: real time      0.2953
    SETDIJ:  cpu time      3.7180: real time      3.7194
     EDDAV:  cpu time     25.8417: real time     25.8586
       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     29.9155: real time     29.9524

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2337868E-04  (-0.1205211E-04)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3091402 magnetization      -0.0016491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.97438756
  -exchange      EXHF   =      2069.97234684
  -V(xc)+E(xc)   XCENC  =      1528.73286131
  PAW double counting   =     61203.66605913   -60595.41688887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.04138614
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64660432 eV

  energy without entropy =    -1019.64660432  energy(sigma->0) =    -1019.64660432
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2948
    SETDIJ:  cpu time      3.7226: real time      3.7240
     EDDAV:  cpu time     25.8119: real time     25.8286
       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     29.8919: real time     29.9265

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.2216599E-04  (-0.1138564E-04)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3090916 magnetization      -0.0017382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.97628885
  -exchange      EXHF   =      2069.97237705
  -V(xc)+E(xc)   XCENC  =      1528.73292118
  PAW double counting   =     61203.66998754   -60595.42126733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03914705
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64662648 eV

  energy without entropy =    -1019.64662648  energy(sigma->0) =    -1019.64662648
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2938
    SETDIJ:  cpu time      3.7210: real time      3.7223
     EDDAV:  cpu time     25.7747: real time     25.7917
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.8556: real time     29.8885

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.2105811E-04  (-0.1078687E-04)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3090515 magnetization      -0.0018152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.97781073
  -exchange      EXHF   =      2069.97241342
  -V(xc)+E(xc)   XCENC  =      1528.73296479
  PAW double counting   =     61203.67395241   -60595.42560000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03735840
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64664754 eV

  energy without entropy =    -1019.64664754  energy(sigma->0) =    -1019.64664754
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2956
    SETDIJ:  cpu time      3.7192: real time      3.7209
     EDDAV:  cpu time     25.7389: real time     25.7572
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.8328: real time     29.8530

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2003421E-04  (-0.1022823E-04)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3090212 magnetization      -0.0018828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.97902765
  -exchange      EXHF   =      2069.97243662
  -V(xc)+E(xc)   XCENC  =      1528.73300171
  PAW double counting   =     61203.67717179   -60595.42912234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03591868
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64666758 eV

  energy without entropy =    -1019.64666758  energy(sigma->0) =    -1019.64666758
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2767: real time      0.2936
    SETDIJ:  cpu time      3.7196: real time      3.7214
     EDDAV:  cpu time     25.6278: real time     25.6449
       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      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.7024: real time     29.7383

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1906945E-04  (-0.9718743E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3089955 magnetization      -0.0019421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98008579
  -exchange      EXHF   =      2069.97248791
  -V(xc)+E(xc)   XCENC  =      1528.73303304
  PAW double counting   =     61203.68047288   -60595.43266245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03472321
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64668665 eV

  energy without entropy =    -1019.64668665  energy(sigma->0) =    -1019.64668665
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2949: real time      0.2950
    SETDIJ:  cpu time      3.7211: real time      3.7229
     EDDAV:  cpu time     25.6787: real time     25.6951
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0771: real time      0.0776
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.7737: real time     29.7926

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1817766E-04  (-0.9253704E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3089744 magnetization      -0.0019948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98088704
  -exchange      EXHF   =      2069.97250027
  -V(xc)+E(xc)   XCENC  =      1528.73305910
  PAW double counting   =     61203.68300962   -60595.43539421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03378354
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64670482 eV

  energy without entropy =    -1019.64670482  energy(sigma->0) =    -1019.64670482
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2927: real time      0.2957
    SETDIJ:  cpu time      3.7193: real time      3.7212
     EDDAV:  cpu time     25.6015: real time     25.6185
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.6920: real time     29.7139

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1734870E-04  (-0.8831472E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3089584 magnetization      -0.0020372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98156028
  -exchange      EXHF   =      2069.97253022
  -V(xc)+E(xc)   XCENC  =      1528.73307773
  PAW double counting   =     61203.68523262   -60595.43777392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03301951
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64672217 eV

  energy without entropy =    -1019.64672217  energy(sigma->0) =    -1019.64672217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2879: real time      0.2971
    SETDIJ:  cpu time      3.7204: real time      3.7218
     EDDAV:  cpu time     25.5458: real time     25.5648
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.6325: real time     29.6622

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1656487E-04  (-0.8420592E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3089466 magnetization      -0.0020769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98203753
  -exchange      EXHF   =      2069.97253605
  -V(xc)+E(xc)   XCENC  =      1528.73309224
  PAW double counting   =     61203.68679549   -60595.43946422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03245174
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64673874 eV

  energy without entropy =    -1019.64673874  energy(sigma->0) =    -1019.64673874
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2962
    SETDIJ:  cpu time      3.7146: real time      3.7166
     EDDAV:  cpu time     25.5736: real time     25.5915
       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     29.6475: real time     29.6841

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1583106E-04  (-0.8044439E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3089369 magnetization      -0.0021133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98248260
  -exchange      EXHF   =      2069.97257020
  -V(xc)+E(xc)   XCENC  =      1528.73310413
  PAW double counting   =     61203.68797829   -60595.44074656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03196900
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64675457 eV

  energy without entropy =    -1019.64675457  energy(sigma->0) =    -1019.64675457
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2935: real time      0.2936
    SETDIJ:  cpu time      3.7286: real time      3.7307
     EDDAV:  cpu time     25.4976: real time     25.5146
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0915: real time      0.0915
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.6135: real time     29.6327

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1512531E-04  (-0.7682856E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3089290 magnetization      -0.0021432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98278804
  -exchange      EXHF   =      2069.97257610
  -V(xc)+E(xc)   XCENC  =      1528.73310881
  PAW double counting   =     61203.68854933   -60595.44139480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03161206
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64676969 eV

  energy without entropy =    -1019.64676969  energy(sigma->0) =    -1019.64676969
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2949: real time      0.2961
    SETDIJ:  cpu time      3.7146: real time      3.7159
     EDDAV:  cpu time     25.6494: real time     25.6680
       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     29.7394: real time     29.7604

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1448181E-04  (-0.7361611E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3089222 magnetization      -0.0021704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98305848
  -exchange      EXHF   =      2069.97259868
  -V(xc)+E(xc)   XCENC  =      1528.73311655
  PAW double counting   =     61203.68921652   -60595.44212626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03132215
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64678417 eV

  energy without entropy =    -1019.64678417  energy(sigma->0) =    -1019.64678417
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2937
    SETDIJ:  cpu time      3.7214: real time      3.7232
     EDDAV:  cpu time     25.5305: real time     25.5482
       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     29.6090: real time     29.6437

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1386430E-04  (-0.7045129E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3089181 magnetization      -0.0021954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98324041
  -exchange      EXHF   =      2069.97260219
  -V(xc)+E(xc)   XCENC  =      1528.73311682
  PAW double counting   =     61203.68954590   -60595.44250193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03111158
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64679804 eV

  energy without entropy =    -1019.64679804  energy(sigma->0) =    -1019.64679804
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2956
    SETDIJ:  cpu time      3.7193: real time      3.7214
     EDDAV:  cpu time     25.4808: real time     25.4990
       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     29.5751: real time     29.5954

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1327374E-04  (-0.6735707E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3089118 magnetization      -0.0022177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98341779
  -exchange      EXHF   =      2069.97262855
  -V(xc)+E(xc)   XCENC  =      1528.73312361
  PAW double counting   =     61203.68988802   -60595.44288265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03094201
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64681131 eV

  energy without entropy =    -1019.64681131  energy(sigma->0) =    -1019.64681131
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2954
    SETDIJ:  cpu time      3.7198: real time      3.7213
     EDDAV:  cpu time     25.4877: real time     25.5065
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0767: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.5654: real time     29.6021

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1270955E-04  (-0.6457127E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3089083 magnetization      -0.0022361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98354578
  -exchange      EXHF   =      2069.97263371
  -V(xc)+E(xc)   XCENC  =      1528.73312372
  PAW double counting   =     61203.68990279   -60595.44293110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03079833
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64682402 eV

  energy without entropy =    -1019.64682402  energy(sigma->0) =    -1019.64682402
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2948
    SETDIJ:  cpu time      3.7260: real time      3.7280
     EDDAV:  cpu time     25.5501: real time     25.5677
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0827: real time      0.0832
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.6399: real time     29.6760

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.1218713E-04  (-0.6191115E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3089049 magnetization      -0.0022527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98365978
  -exchange      EXHF   =      2069.97264943
  -V(xc)+E(xc)   XCENC  =      1528.73312659
  PAW double counting   =     61203.69023601   -60595.44329232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03068711
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64683621 eV

  energy without entropy =    -1019.64683621  energy(sigma->0) =    -1019.64683621
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.7126: real time      3.7146
     EDDAV:  cpu time     25.4342: real time     25.4509
       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     29.5215: real time     29.5403

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1168521E-04  (-0.5935579E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3089022 magnetization      -0.0022670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98373759
  -exchange      EXHF   =      2069.97265260
  -V(xc)+E(xc)   XCENC  =      1528.73312452
  PAW double counting   =     61203.69028425   -60595.44336048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03060216
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64684789 eV

  energy without entropy =    -1019.64684789  energy(sigma->0) =    -1019.64684789
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2769: real time      0.2931
    SETDIJ:  cpu time      3.7246: real time      3.7266
     EDDAV:  cpu time     25.4675: real time     25.4863
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.5497: real time     29.5867

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1120841E-04  (-0.5691385E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3088987 magnetization      -0.0022816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98381552
  -exchange      EXHF   =      2069.97267069
  -V(xc)+E(xc)   XCENC  =      1528.73312767
  PAW double counting   =     61203.69054798   -60595.44364204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03053884
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64685910 eV

  energy without entropy =    -1019.64685910  energy(sigma->0) =    -1019.64685910
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7345: real time      3.7365
     EDDAV:  cpu time     25.5172: real time     25.5344
       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     29.6264: real time     29.6459

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1075052E-04  (-0.5463037E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3088965 magnetization      -0.0022934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98388891
  -exchange      EXHF   =      2069.97267648
  -V(xc)+E(xc)   XCENC  =      1528.73312617
  PAW double counting   =     61203.69048024   -60595.44358912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03046567
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64686985 eV

  energy without entropy =    -1019.64686985  energy(sigma->0) =    -1019.64686985
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2829: real time      0.2954
    SETDIJ:  cpu time      3.7134: real time      3.7148
     EDDAV:  cpu time     25.3731: real time     25.3893
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0775
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.4487: real time     29.4788

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1031905E-04  (-0.5240921E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3088941 magnetization      -0.0023046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98394383
  -exchange      EXHF   =      2069.97268932
  -V(xc)+E(xc)   XCENC  =      1528.73312889
  PAW double counting   =     61203.69061632   -60595.44374028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03042155
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64688017 eV

  energy without entropy =    -1019.64688017  energy(sigma->0) =    -1019.64688017
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2953
    SETDIJ:  cpu time      3.7289: real time      3.7306
     EDDAV:  cpu time     25.3121: real time     25.3289
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.3988: real time     29.4334

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9902757E-05  (-0.5032009E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3088921 magnetization      -0.0023142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98397896
  -exchange      EXHF   =      2069.97269214
  -V(xc)+E(xc)   XCENC  =      1528.73312626
  PAW double counting   =     61203.69059607   -60595.44373228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03038427
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64689008 eV

  energy without entropy =    -1019.64689008  energy(sigma->0) =    -1019.64689008
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2951
    SETDIJ:  cpu time      3.7178: real time      3.7198
     EDDAV:  cpu time     25.4236: real time     25.4409
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.4234: real time     29.4570

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.9518915E-05  (-0.4838857E-05)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.3088921 magnetization      -0.0023142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55038.69816703
  -Hartree energ DENC   =    -10786.98401704
  -exchange      EXHF   =      2069.97270447
  -V(xc)+E(xc)   XCENC  =      1528.73312729
  PAW double counting   =     61203.69069783   -60595.44384575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03035737
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64689959 eV

  energy without entropy =    -1019.64689959  energy(sigma->0) =    -1019.64689959
  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 -73.6161       2 -73.7251       3 -73.5778       4 -73.5884       5 -73.6309
       6 -73.7184       7 -73.7502       8 -73.5600       9 -70.2288      10 -73.7910
      11 -73.6514      12 -73.7148      13 -73.4729      14 -73.5479      15 -73.6273
      16 -73.5325      17 -70.2389      18 -73.5147      19 -73.4723      20 -73.6201
      21 -73.6528      22 -73.5290      23 -73.4783      24 -73.6215      25 -73.6813
      26 -73.5589      27 -73.8258      28 -73.6671      29 -73.5513      30 -73.6462
      31 -73.7958      32 -73.6496      33 -61.2489      34 -61.2854      35 -61.2600
      36 -61.3094      37 -61.0773      38 -61.3049      39 -61.4097      40 -61.3635
      41 -61.0369      42 -61.4496      43 -61.2046      44 -61.3121      45 -61.1714
      46 -61.1590      47 -61.3525      48 -61.2058      49 -61.1663      50 -61.2368
      51 -61.3812      52 -61.3931      53 -61.0500      54 -61.3302      55 -61.4405
      56 -61.2244      57 -61.2077      58 -61.3282      59 -61.1160      60 -61.2658
      61 -61.2894      62 -61.3010      63 -61.0002      64 -61.3422      65 -61.3857
      66 -61.1629      67 -61.1569      68 -61.1041      69 -61.4066      70 -61.3602
      71 -61.1649      72 -61.2017      73 -61.4130      74 -61.0991      75 -61.2630
      76 -61.2885      77 -61.2417      78 -61.2429      79 -61.4075      80 -61.1887
      81 -61.0129      82 -61.3552      83 -61.2260      84 -61.6491      85 -61.1418
      86 -61.1149      87 -61.3568      88 -61.2934      89 -61.1963      90 -61.4441
      91 -61.3056      92 -61.2070      93 -61.3530      94 -61.2968      95 -61.0662



 E-fermi :   7.7971     XC(G=0):  -9.3668     alpha+bet :-16.8580

 Fermi energy:         7.7318095379

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5493      1.00000
      2     -30.4563      1.00000
      3     -30.4377      1.00000
      4     -30.4112      1.00000
      5     -30.4003      1.00000
      6     -30.3790      1.00000
      7     -30.3753      1.00000
      8     -30.3521      1.00000
      9     -30.3407      1.00000
     10     -30.3309      1.00000
     11     -30.3147      1.00000
     12     -30.2989      1.00000
     13     -30.2886      1.00000
     14     -30.2705      1.00000
     15     -30.2655      1.00000
     16     -30.2615      1.00000
     17     -30.2498      1.00000
     18     -30.2290      1.00000
     19     -30.2232      1.00000
     20     -30.2191      1.00000
     21     -30.2061      1.00000
     22     -30.1902      1.00000
     23     -30.1813      1.00000
     24     -30.1763      1.00000
     25     -30.1601      1.00000
     26     -30.1566      1.00000
     27     -30.1362      1.00000
     28     -30.1127      1.00000
     29     -30.1037      1.00000
     30     -30.0701      1.00000
     31     -28.6139      1.00000
     32     -28.2113      1.00000
     33     -16.1224      1.00000
     34     -16.0995      1.00000
     35     -16.0833      1.00000
     36     -15.8141      1.00000
     37     -15.7686      1.00000
     38     -15.7464      1.00000
     39     -15.7286      1.00000
     40     -15.5127      1.00000
     41     -15.4186      1.00000
     42     -15.3758      1.00000
     43     -15.3595      1.00000
     44     -15.3522      1.00000
     45     -15.3346      1.00000
     46     -15.3081      1.00000
     47     -15.3026      1.00000
     48     -15.2903      1.00000
     49     -15.2638      1.00000
     50     -15.2542      1.00000
     51     -15.2398      1.00000
     52     -15.2121      1.00000
     53     -15.1923      1.00000
     54     -15.1726      1.00000
     55     -15.1620      1.00000
     56     -15.1593      1.00000
     57     -15.1473      1.00000
     58     -15.1250      1.00000
     59     -15.0950      1.00000
     60     -15.0728      1.00000
     61     -15.0582      1.00000
     62     -15.0398      1.00000
     63     -15.0329      1.00000
     64     -14.9988      1.00000
     65     -14.9711      1.00000
     66     -14.9331      1.00000
     67     -14.8953      1.00000
     68     -14.8800      1.00000
     69     -14.6487      1.00000
     70     -14.4928      1.00000
     71     -14.4759      1.00000
     72     -14.4283      1.00000
     73     -14.3938      1.00000
     74     -14.3890      1.00000
     75     -14.3492      1.00000
     76     -14.3318      1.00000
     77     -14.3069      1.00000
     78     -14.2800      1.00000
     79     -14.2638      1.00000
     80     -14.2458      1.00000
     81     -13.9167      1.00000
     82     -13.2821      1.00000
     83     -13.2359      1.00000
     84     -13.2242      1.00000
     85     -13.2190      1.00000
     86     -13.1959      1.00000
     87     -13.1692      1.00000
     88     -13.1491      1.00000
     89     -13.0096      1.00000
     90     -12.9156      1.00000
     91     -12.9077      1.00000
     92     -12.8709      1.00000
     93     -12.7970      1.00000
     94     -12.7650      1.00000
     95     -12.5136      1.00000
     96     -12.0537      1.00000
     97     -12.0408      1.00000
     98     -12.0356      1.00000
     99     -12.0243      1.00000
    100     -12.0140      1.00000
    101     -11.9871      1.00000
    102     -11.9762      1.00000
    103     -11.9625      1.00000
    104     -11.9347      1.00000
    105     -11.8987      1.00000
    106     -11.8494      1.00000
    107     -11.7878      1.00000
    108     -11.7259      1.00000
    109     -11.7119      1.00000
    110     -11.7008      1.00000
    111     -11.6927      1.00000
    112     -11.6770      1.00000
    113     -11.6742      1.00000
    114     -11.6575      1.00000
    115     -11.6505      1.00000
    116     -11.6454      1.00000
    117     -11.6299      1.00000
    118     -11.6234      1.00000
    119     -11.6202      1.00000
    120     -11.6092      1.00000
    121     -11.6033      1.00000
    122     -11.5916      1.00000
    123     -11.5863      1.00000
    124     -11.5789      1.00000
    125     -11.5691      1.00000
    126     -11.5624      1.00000
    127     -11.5554      1.00000
    128     -11.5528      1.00000
    129     -11.5446      1.00000
    130     -11.5296      1.00000
    131     -11.4934      1.00000
    132     -11.4867      1.00000
    133     -11.4606      1.00000
    134     -11.4077      1.00000
    135     -11.3785      1.00000
    136     -11.3325      1.00000
    137     -11.3136      1.00000
    138     -11.1236      1.00000
    139     -11.0350      1.00000
    140     -10.9868      1.00000
    141     -10.9393      1.00000
    142     -10.7565      1.00000
    143     -10.4434      1.00000
    144     -10.0993      1.00000
    145     -10.0818      1.00000
    146     -10.0452      1.00000
    147     -10.0242      1.00000
    148     -10.0056      1.00000
    149      -9.9690      1.00000
    150      -9.9530      1.00000
    151      -9.9266      1.00000
    152      -9.9104      1.00000
    153      -9.8577      1.00000
    154      -9.8266      1.00000
    155      -9.7088      1.00000
    156      -9.6224      1.00000
    157      -9.6002      1.00000
    158      -9.5661      1.00000
    159      -9.5532      1.00000
    160      -9.5387      1.00000
    161      -9.5180      1.00000
    162      -9.5133      1.00000
    163      -9.4870      1.00000
    164      -9.4325      1.00000
    165      -9.4135      1.00000
    166      -9.3876      1.00000
    167      -9.3467      1.00000
    168      -9.3098      1.00000
    169      -9.2957      1.00000
    170      -9.2724      1.00000
    171      -9.2525      1.00000
    172      -9.2345      1.00000
    173      -9.2290      1.00000
    174      -9.2229      1.00000
    175      -9.1865      1.00000
    176      -9.1700      1.00000
    177      -9.1520      1.00000
    178      -9.0976      1.00000
    179      -9.0774      1.00000
    180      -9.0118      1.00000
    181      -8.9878      1.00000
    182      -8.9052      1.00000
    183      -8.8287      1.00000
    184      -8.7571      1.00000
    185      -8.5842      1.00000
    186      -8.4629      1.00000
    187      -8.4308      1.00000
    188      -8.3789      1.00000
    189      -7.7709      1.00000
    190      -7.6769      1.00000
    191      -7.6570      1.00000
    192       0.2415      1.00000
    193       0.2523      1.00000
    194       0.2582      1.00000
    195       0.2678      1.00000
    196       0.2750      1.00000
    197       0.2878      1.00000
    198       1.1399      1.00000
    199       1.1489      1.00000
    200       1.1584      1.00000
    201       1.1771      1.00000
    202       1.1796      1.00000
    203       1.2014      1.00000
    204       1.2066      1.00000
    205       1.2207      1.00000
    206       1.2314      1.00000
    207       1.2445      1.00000
    208       1.2524      1.00000
    209       1.2843      1.00000
    210       1.2927      1.00000
    211       1.3035      1.00000
    212       1.3182      1.00000
    213       1.3298      1.00000
    214       1.3351      1.00000
    215       1.3424      1.00000
    216       1.3575      1.00000
    217       1.3810      1.00000
    218       1.3867      1.00000
    219       1.4086      1.00000
    220       1.4124      1.00000
    221       1.4338      1.00000
    222       1.4523      1.00000
    223       1.4775      1.00000
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    390       8.5871      0.00000
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    394       8.6307      0.00000
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    400       8.6675      0.00000
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    464       8.9967      0.00000
 Fermi energy:         7.7970939863

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5497      1.00000
      2     -30.4570      1.00000
      3     -30.4378      1.00000
      4     -30.4123      1.00000
      5     -30.4003      1.00000
      6     -30.3802      1.00000
      7     -30.3757      1.00000
      8     -30.3521      1.00000
      9     -30.3422      1.00000
     10     -30.3306      1.00000
     11     -30.3148      1.00000
     12     -30.2992      1.00000
     13     -30.2892      1.00000
     14     -30.2706      1.00000
     15     -30.2655      1.00000
     16     -30.2620      1.00000
     17     -30.2493      1.00000
     18     -30.2281      1.00000
     19     -30.2238      1.00000
     20     -30.2199      1.00000
     21     -30.2064      1.00000
     22     -30.1901      1.00000
     23     -30.1812      1.00000
     24     -30.1765      1.00000
     25     -30.1601      1.00000
     26     -30.1569      1.00000
     27     -30.1370      1.00000
     28     -30.1128      1.00000
     29     -30.1037      1.00000
     30     -30.0700      1.00000
     31     -28.6173      1.00000
     32     -28.2013      1.00000
     33     -16.1223      1.00000
     34     -16.1000      1.00000
     35     -16.0838      1.00000
     36     -15.8142      1.00000
     37     -15.7685      1.00000
     38     -15.7471      1.00000
     39     -15.7294      1.00000
     40     -15.5125      1.00000
     41     -15.4186      1.00000
     42     -15.3764      1.00000
     43     -15.3595      1.00000
     44     -15.3521      1.00000
     45     -15.3345      1.00000
     46     -15.3083      1.00000
     47     -15.3030      1.00000
     48     -15.2901      1.00000
     49     -15.2646      1.00000
     50     -15.2547      1.00000
     51     -15.2399      1.00000
     52     -15.2120      1.00000
     53     -15.1920      1.00000
     54     -15.1744      1.00000
     55     -15.1624      1.00000
     56     -15.1589      1.00000
     57     -15.1474      1.00000
     58     -15.1253      1.00000
     59     -15.0952      1.00000
     60     -15.0723      1.00000
     61     -15.0602      1.00000
     62     -15.0397      1.00000
     63     -15.0325      1.00000
     64     -15.0000      1.00000
     65     -14.9734      1.00000
     66     -14.9345      1.00000
     67     -14.8926      1.00000
     68     -14.8742      1.00000
     69     -14.6483      1.00000
     70     -14.4924      1.00000
     71     -14.4763      1.00000
     72     -14.4279      1.00000
     73     -14.3933      1.00000
     74     -14.3891      1.00000
     75     -14.3521      1.00000
     76     -14.3331      1.00000
     77     -14.3086      1.00000
     78     -14.2757      1.00000
     79     -14.2566      1.00000
     80     -14.2493      1.00000
     81     -13.9127      1.00000
     82     -13.2822      1.00000
     83     -13.2362      1.00000
     84     -13.2241      1.00000
     85     -13.2177      1.00000
     86     -13.1954      1.00000
     87     -13.1704      1.00000
     88     -13.1480      1.00000
     89     -13.0104      1.00000
     90     -12.9157      1.00000
     91     -12.9077      1.00000
     92     -12.8709      1.00000
     93     -12.7951      1.00000
     94     -12.7647      1.00000
     95     -12.5134      1.00000
     96     -12.0548      1.00000
     97     -12.0413      1.00000
     98     -12.0359      1.00000
     99     -12.0260      1.00000
    100     -12.0144      1.00000
    101     -11.9871      1.00000
    102     -11.9756      1.00000
    103     -11.9630      1.00000
    104     -11.9336      1.00000
    105     -11.9001      1.00000
    106     -11.8504      1.00000
    107     -11.7878      1.00000
    108     -11.7267      1.00000
    109     -11.7120      1.00000
    110     -11.7016      1.00000
    111     -11.6928      1.00000
    112     -11.6773      1.00000
    113     -11.6742      1.00000
    114     -11.6569      1.00000
    115     -11.6509      1.00000
    116     -11.6455      1.00000
    117     -11.6303      1.00000
    118     -11.6243      1.00000
    119     -11.6204      1.00000
    120     -11.6096      1.00000
    121     -11.6035      1.00000
    122     -11.5915      1.00000
    123     -11.5864      1.00000
    124     -11.5788      1.00000
    125     -11.5694      1.00000
    126     -11.5630      1.00000
    127     -11.5564      1.00000
    128     -11.5531      1.00000
    129     -11.5449      1.00000
    130     -11.5298      1.00000
    131     -11.4928      1.00000
    132     -11.4869      1.00000
    133     -11.4600      1.00000
    134     -11.3995      1.00000
    135     -11.3830      1.00000
    136     -11.3354      1.00000
    137     -11.3083      1.00000
    138     -11.1034      1.00000
    139     -11.0711      1.00000
    140     -11.0380      1.00000
    141     -10.8958      1.00000
    142     -10.7433      1.00000
    143     -10.4543      1.00000
    144     -10.0994      1.00000
    145     -10.0820      1.00000
    146     -10.0460      1.00000
    147     -10.0261      1.00000
    148     -10.0060      1.00000
    149      -9.9729      1.00000
    150      -9.9566      1.00000
    151      -9.9227      1.00000
    152      -9.8991      1.00000
    153      -9.8565      1.00000
    154      -9.8435      1.00000
    155      -9.7047      1.00000
    156      -9.6187      1.00000
    157      -9.5997      1.00000
    158      -9.5686      1.00000
    159      -9.5515      1.00000
    160      -9.5374      1.00000
    161      -9.5247      1.00000
    162      -9.5109      1.00000
    163      -9.4854      1.00000
    164      -9.4338      1.00000
    165      -9.4125      1.00000
    166      -9.3938      1.00000
    167      -9.3479      1.00000
    168      -9.3115      1.00000
    169      -9.3001      1.00000
    170      -9.2734      1.00000
    171      -9.2462      1.00000
    172      -9.2379      1.00000
    173      -9.2281      1.00000
    174      -9.2214      1.00000
    175      -9.1831      1.00000
    176      -9.1697      1.00000
    177      -9.1517      1.00000
    178      -9.0805      1.00000
    179      -9.0429      1.00000
    180      -9.0101      1.00000
    181      -8.9888      1.00000
    182      -8.9225      1.00000
    183      -8.8379      1.00000
    184      -8.7688      1.00000
    185      -8.5655      1.00000
    186      -8.4630      1.00000
    187      -8.4391      1.00000
    188      -8.3682      1.00000
    189      -7.7674      1.00000
    190      -7.6815      1.00000
    191      -7.6617      1.00000
    192       0.2419      1.00000
    193       0.2517      1.00000
    194       0.2580      1.00000
    195       0.2676      1.00000
    196       0.2750      1.00000
    197       0.2879      1.00000
    198       1.1398      1.00000
    199       1.1489      1.00000
    200       1.1581      1.00000
    201       1.1770      1.00000
    202       1.1801      1.00000
    203       1.2010      1.00000
    204       1.2065      1.00000
    205       1.2212      1.00000
    206       1.2321      1.00000
    207       1.2450      1.00000
    208       1.2525      1.00000
    209       1.2841      1.00000
    210       1.2931      1.00000
    211       1.3034      1.00000
    212       1.3183      1.00000
    213       1.3299      1.00000
    214       1.3351      1.00000
    215       1.3420      1.00000
    216       1.3576      1.00000
    217       1.3811      1.00000
    218       1.3859      1.00000
    219       1.4084      1.00000
    220       1.4129      1.00000
    221       1.4334      1.00000
    222       1.4523      1.00000
    223       1.4773      1.00000
    224       1.5541      1.00000
    225       1.5591      1.00000
    226       1.5825      1.00000
    227       1.5939      1.00000
    228       1.6047      1.00000
    229       1.6164      1.00000
    230       1.6245      1.00000
    231       1.6338      1.00000
    232       1.6530      1.00000
    233       1.6605      1.00000
    234       1.6667      1.00000
    235       1.6778      1.00000
    236       1.6867      1.00000
    237       1.6900      1.00000
    238       1.6969      1.00000
    239       1.7056      1.00000
    240       1.7249      1.00000
    241       1.7475      1.00000
    242       1.7660      1.00000
    243       1.7800      1.00000
    244       1.7961      1.00000
    245       1.8244      1.00000
    246       1.8456      1.00000
    247       1.8653      1.00000
    248       1.8721      1.00000
    249       1.8807      1.00000
    250       1.9164      1.00000
    251       1.9498      1.00000
    252       1.9648      1.00000
    253       1.9849      1.00000
    254       1.9987      1.00000
    255       2.0135      1.00000
    256       2.0301      1.00000
    257       2.0779      1.00000
    258       2.1068      1.00000
    259       2.1299      1.00000
    260       2.1402      1.00000
    261       2.1783      1.00000
    262       2.1908      1.00000
    263       2.2274      1.00000
    264       2.2594      1.00000
    265       2.2612      1.00000
    266       2.4464      1.00000
    267       2.4859      1.00000
    268       2.5025      1.00000
    269       2.5057      1.00000
    270       2.5151      1.00000
    271       2.5354      1.00000
    272       2.5462      1.00000
    273       2.5614      1.00000
    274       2.5726      1.00000
    275       2.6848      1.00000
    276       2.7292      1.00000
    277       2.7393      1.00000
    278       2.8347      1.00000
    279       2.8950      1.00000
    280       2.9343      1.00000
    281       2.9753      1.00000
    282       2.9840      1.00000
    283       2.9979      1.00000
    284       3.0159      1.00000
    285       3.0413      1.00000
    286       3.0482      1.00000
    287       3.0692      1.00000
    288       3.0826      1.00000
    289       3.1098      1.00000
    290       3.1154      1.00000
    291       3.1297      1.00000
    292       3.1551      1.00000
    293       3.1660      1.00000
    294       3.1734      1.00000
    295       3.2015      1.00000
    296       3.2112      1.00000
    297       3.2305      1.00000
    298       3.2411      1.00000
    299       3.2442      1.00000
    300       3.2635      1.00000
    301       3.2720      1.00000
    302       3.3028      1.00000
    303       3.3167      1.00000
    304       3.3252      1.00000
    305       3.3288      1.00000
    306       3.3363      1.00000
    307       3.3586      1.00000
    308       3.3664      1.00000
    309       3.3832      1.00000
    310       3.3894      1.00000
    311       3.4076      1.00000
    312       3.4140      1.00000
    313       3.4291      1.00000
    314       3.4341      1.00000
    315       3.4721      1.00000
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    318       3.5000      1.00000
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    320       3.5341      1.00000
    321       3.5549      1.00000
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    324       3.6275      1.00000
    325       3.6334      1.00000
    326       3.6532      1.00000
    327       3.6712      1.00000
    328       3.6787      1.00000
    329       3.6887      1.00000
    330       3.7140      1.00000
    331       3.7579      1.00000
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    333       3.7941      1.00000
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    350       4.0132      1.00000
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    368       4.5292      1.00000
    369       4.6246      1.00000
    370       4.6557      1.00000
    371       4.6765      1.00000
    372       4.7114      1.00000
    373       4.7210      1.00000
    374       4.7375      1.00000
    375       4.7409      1.00000
    376       4.7627      1.00000
    377       4.7667      1.00000
    378       4.7835      1.00000
    379       4.7999      1.00000
    380       4.8215      1.00000
    381       7.5586      1.00000
    382       8.4666      0.00000
    383       8.4784      0.00000
    384       8.4830      0.00000
    385       8.5042      0.00000
    386       8.5450      0.00000
    387       8.5551      0.00000
    388       8.5653      0.00000
    389       8.5756      0.00000
    390       8.5872      0.00000
    391       8.5956      0.00000
    392       8.6069      0.00000
    393       8.6159      0.00000
    394       8.6298      0.00000
    395       8.6342      0.00000
    396       8.6413      0.00000
    397       8.6446      0.00000
    398       8.6550      0.00000
    399       8.6562      0.00000
    400       8.6666      0.00000
    401       8.6735      0.00000
    402       8.6787      0.00000
    403       8.6863      0.00000
    404       8.6920      0.00000
    405       8.6998      0.00000
    406       8.7023      0.00000
    407       8.7094      0.00000
    408       8.7156      0.00000
    409       8.7268      0.00000
    410       8.7293      0.00000
    411       8.7385      0.00000
    412       8.7453      0.00000
    413       8.7506      0.00000
    414       8.7516      0.00000
    415       8.7600      0.00000
    416       8.7679      0.00000
    417       8.7704      0.00000
    418       8.7721      0.00000
    419       8.7768      0.00000
    420       8.7839      0.00000
    421       8.7865      0.00000
    422       8.7885      0.00000
    423       8.7936      0.00000
    424       8.8022      0.00000
    425       8.8041      0.00000
    426       8.8118      0.00000
    427       8.8167      0.00000
    428       8.8169      0.00000
    429       8.8203      0.00000
    430       8.8263      0.00000
    431       8.8310      0.00000
    432       8.8333      0.00000
    433       8.8387      0.00000
    434       8.8489      0.00000
    435       8.8516      0.00000
    436       8.8572      0.00000
    437       8.8619      0.00000
    438       8.8660      0.00000
    439       8.8681      0.00000
    440       8.8738      0.00000
    441       8.8794      0.00000
    442       8.8859      0.00000
    443       8.8923      0.00000
    444       8.8946      0.00000
    445       8.9033      0.00000
    446       8.9044      0.00000
    447       8.9117      0.00000
    448       8.9143      0.00000
    449       8.9214      0.00000
    450       8.9284      0.00000
    451       8.9311      0.00000
    452       8.9389      0.00000
    453       8.9418      0.00000
    454       8.9457      0.00000
    455       8.9548      0.00000
    456       8.9625      0.00000
    457       8.9631      0.00000
    458       8.9686      0.00000
    459       8.9744      0.00000
    460       8.9798      0.00000
    461       8.9821      0.00000
    462       8.9898      0.00000
    463       8.9949      0.00000
    464       8.9969      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 -16.326   0.012   0.004   0.007  -0.009  -0.003  -0.004
-16.326   8.072  -0.005  -0.002  -0.004   0.004   0.002   0.003
  0.012  -0.005  10.587   0.001   0.001  -5.314  -0.000  -0.001
  0.004  -0.002   0.001  10.586   0.008  -0.000  -5.313  -0.007
  0.007  -0.004   0.001   0.008  10.586  -0.001  -0.007  -5.314
 -0.009   0.004  -5.314  -0.000  -0.001  14.044   0.000   0.000
 -0.003   0.002  -0.000  -5.313  -0.007   0.000  14.044   0.006
 -0.004   0.003  -0.001  -0.007  -5.314   0.000   0.006  14.045
  0.001  -0.000   0.002   0.000   0.003  -0.001  -0.000  -0.002
  0.001  -0.000   0.001   0.003   0.000  -0.001  -0.002  -0.000
 -0.000   0.000  -0.002   0.002  -0.001   0.001  -0.001   0.000
  0.005  -0.002   0.000   0.002   0.001  -0.000  -0.001  -0.001
 -0.000   0.000  -0.003  -0.000   0.002   0.002  -0.000  -0.001
 -0.001   0.001  -0.004  -0.000  -0.006   0.002   0.000   0.004
 -0.001   0.001  -0.003  -0.006  -0.000   0.001   0.004   0.000
  0.000  -0.000   0.004  -0.003   0.002  -0.003   0.002  -0.001
 -0.010   0.004  -0.000  -0.004  -0.002   0.000   0.002   0.001
  0.000  -0.000   0.007   0.000  -0.003  -0.005   0.000   0.001
  0.002  -0.001   0.013   0.000  -0.003  -0.004   0.000   0.002
 -0.001   0.001   0.000  -0.000  -0.001   0.002   0.001   0.001
  0.001  -0.001   0.009  -0.001   0.001  -0.003   0.001  -0.000
 -0.001   0.000   0.001  -0.015   0.001  -0.001   0.004  -0.002
 -0.000  -0.000   0.001  -0.003   0.009  -0.000   0.004  -0.002
  0.000  -0.000   0.002   0.001  -0.003  -0.001  -0.001   0.003
 -0.000   0.000  -0.000  -0.001  -0.011  -0.001   0.000   0.003
  0.002  -0.001   0.012   0.000  -0.003  -0.004   0.000   0.001
 -0.001   0.001   0.000  -0.000  -0.001   0.002   0.001   0.001
  0.001  -0.001   0.009  -0.001   0.001  -0.002   0.001  -0.000
 -0.001   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.002
 -0.000  -0.000   0.001  -0.003   0.008  -0.000   0.004  -0.002
  0.000  -0.000   0.002   0.001  -0.003  -0.001  -0.001   0.003
 -0.000   0.000  -0.000  -0.001  -0.010  -0.001   0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 21.749 -16.324   0.012   0.004   0.007  -0.009  -0.003  -0.004
-16.324   8.070  -0.005  -0.002  -0.004   0.004   0.002   0.003
  0.012  -0.005  10.585   0.001   0.001  -5.313  -0.000  -0.001
  0.004  -0.002   0.001  10.585   0.008  -0.000  -5.312  -0.007
  0.007  -0.004   0.001   0.008  10.584  -0.001  -0.007  -5.313
 -0.009   0.004  -5.313  -0.000  -0.001  14.044   0.000   0.000
 -0.003   0.002  -0.000  -5.312  -0.007   0.000  14.043   0.006
 -0.004   0.003  -0.001  -0.007  -5.313   0.000   0.006  14.044
  0.001  -0.000   0.002   0.000   0.003  -0.001  -0.000  -0.002
  0.000  -0.000   0.001   0.003   0.000  -0.001  -0.002  -0.000
 -0.000  -0.000  -0.002   0.002  -0.001   0.001  -0.001   0.000
  0.005  -0.002   0.000   0.002   0.001  -0.000  -0.001  -0.001
 -0.000   0.000  -0.003  -0.000   0.002   0.002  -0.000  -0.001
 -0.001   0.001  -0.004  -0.000  -0.006   0.002   0.000   0.004
 -0.001   0.000  -0.003  -0.006  -0.000   0.001   0.004   0.000
  0.000   0.000   0.004  -0.003   0.002  -0.003   0.002  -0.001
 -0.010   0.004  -0.000  -0.004  -0.002   0.000   0.002   0.001
  0.000  -0.000   0.007   0.000  -0.003  -0.005   0.000   0.001
  0.002  -0.001   0.013   0.000  -0.002  -0.004  -0.000   0.001
 -0.001   0.001   0.000  -0.000  -0.001   0.002   0.001   0.000
  0.001  -0.001   0.009  -0.001   0.001  -0.002   0.001  -0.000
 -0.001   0.000   0.001  -0.015   0.000  -0.000   0.004  -0.002
 -0.000  -0.000   0.001  -0.003   0.008  -0.000   0.004  -0.002
  0.001  -0.000   0.002   0.001  -0.003  -0.001  -0.001   0.003
 -0.000   0.000  -0.000  -0.001  -0.010  -0.001   0.000   0.002
  0.002  -0.001   0.013   0.000  -0.002  -0.004  -0.000   0.001
 -0.001   0.001   0.000  -0.000  -0.001   0.002   0.001   0.000
  0.001  -0.001   0.009  -0.001   0.001  -0.002   0.001  -0.000
 -0.001   0.000   0.001  -0.015   0.000  -0.000   0.004  -0.002
 -0.000  -0.000   0.001  -0.003   0.008  -0.000   0.004  -0.002
  0.001  -0.000   0.002   0.001  -0.003  -0.001  -0.001   0.003
 -0.000   0.000  -0.000  -0.001  -0.010  -0.001   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.308   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
 -0.308   0.941   0.014   0.003   0.007  -0.006  -0.001  -0.001   0.013   0.005  -0.002   0.066  -0.001   0.003   0.002  -0.000
  0.001   0.014   2.059  -0.000   0.000  -0.082   0.000  -0.000   0.002   0.003   0.000  -0.007   0.003  -0.000  -0.000   0.000
  0.000   0.003  -0.000   2.060   0.002   0.000  -0.082  -0.002  -0.005   0.010  -0.002   0.001  -0.001  -0.000   0.000  -0.000
  0.001   0.007   0.000   0.002   2.060  -0.000  -0.002  -0.083   0.011  -0.005  -0.003   0.003   0.004   0.001  -0.000  -0.000
  0.000  -0.006  -0.082   0.000  -0.000   0.018   0.000   0.000  -0.001  -0.001   0.000   0.003  -0.001  -0.000  -0.000   0.000
  0.000  -0.001   0.000  -0.082  -0.002   0.000   0.018   0.001   0.003  -0.006   0.001  -0.000   0.000   0.001  -0.001   0.000
  0.000  -0.001  -0.000  -0.002  -0.083   0.000   0.001   0.018  -0.006   0.003   0.001  -0.002  -0.001  -0.001   0.001   0.000
 -0.000   0.013   0.002  -0.005   0.011  -0.001   0.003  -0.006   0.761   0.069   0.007   0.006  -0.028   0.149   0.015   0.001
  0.001   0.005   0.003   0.010  -0.005  -0.001  -0.006   0.003   0.069   0.762   0.009   0.018   0.003   0.015   0.149   0.002
  0.000  -0.002   0.000  -0.002  -0.003   0.000   0.001   0.001   0.007   0.009   0.264  -0.005  -0.000   0.001   0.002   0.047
 -0.001   0.066  -0.007   0.001   0.003   0.003  -0.000  -0.002   0.006   0.018  -0.005   0.762  -0.003   0.002   0.005  -0.001
 -0.001  -0.001   0.003  -0.001   0.004  -0.001   0.000  -0.001  -0.028   0.003  -0.000  -0.003   0.270  -0.006   0.001   0.000
  0.000   0.003  -0.000  -0.000   0.001  -0.000   0.001  -0.001   0.149   0.015   0.001   0.002  -0.006   0.031   0.004   0.000
  0.000   0.002  -0.000   0.000  -0.000  -0.000  -0.001   0.001   0.015   0.149   0.002   0.005   0.001   0.004   0.031   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.002   0.047  -0.001   0.000   0.000   0.000   0.008
  0.001   0.014  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.002   0.005  -0.001   0.149  -0.000   0.000   0.001  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.006   0.001   0.000  -0.000   0.048  -0.001   0.000   0.000
 -0.001   0.119   0.252   0.009  -0.032  -0.159  -0.003   0.014   0.021   0.024  -0.025   0.027   0.051   0.003   0.004  -0.005
  0.002  -0.110   0.054   0.017   0.002  -0.059  -0.018  -0.007   0.067   0.003   0.006   0.236   0.112   0.013  -0.000   0.001
 -0.001   0.068   0.187  -0.002   0.012  -0.123  -0.008  -0.009  -0.010  -0.018   0.049  -0.032   0.003  -0.003  -0.004   0.009
  0.002  -0.041   0.011  -0.310  -0.030  -0.002   0.202   0.033   0.067  -0.104   0.018  -0.015   0.006   0.013  -0.021   0.003
  0.002  -0.005   0.011   0.010   0.184  -0.008  -0.016  -0.123   0.057  -0.033  -0.000  -0.005   0.004   0.011  -0.007  -0.000
  0.003  -0.004   0.020   0.011  -0.004  -0.003  -0.001   0.000   0.096   0.020   0.003   0.007   0.002   0.020   0.004   0.000
 -0.003  -0.016  -0.030  -0.024  -0.230   0.023   0.025   0.157  -0.077   0.129   0.014  -0.039   0.005  -0.016   0.026   0.002
  0.001  -0.130  -0.317  -0.009   0.039   0.181   0.003  -0.017  -0.024  -0.027   0.026  -0.030  -0.054  -0.004  -0.005   0.006
 -0.003   0.119  -0.074  -0.022  -0.004   0.066   0.020   0.008  -0.075  -0.005  -0.006  -0.254  -0.125  -0.014  -0.000  -0.001
  0.001  -0.075  -0.238   0.000  -0.015   0.140   0.009   0.010   0.009   0.019  -0.053   0.035  -0.004   0.003   0.004  -0.010
 -0.002   0.048  -0.014   0.393   0.043   0.003  -0.231  -0.038  -0.074   0.115  -0.021   0.018  -0.008  -0.015   0.023  -0.003
 -0.002   0.003  -0.014  -0.016  -0.234   0.010   0.018   0.140  -0.064   0.036   0.000   0.004  -0.005  -0.013   0.007   0.000
 -0.003   0.004  -0.023  -0.011   0.005   0.004   0.001  -0.000  -0.105  -0.023  -0.004  -0.007  -0.001  -0.021  -0.004  -0.001
  0.003   0.021   0.038   0.034   0.294  -0.026  -0.028  -0.179   0.084  -0.142  -0.016   0.046  -0.005   0.018  -0.029  -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   0.001  -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  -0.001   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   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -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  -0.000  -0.000  -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  -0.000   0.000   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  -0.001  -0.001  -0.000  -0.001   0.001  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   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   0.001  -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
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   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   0.001  -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


------------------------ 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     -32.53     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   5.846   0.945   0.783   9.605
    2        2.031   5.843   0.960   0.787   9.621
    3        2.032   5.845   0.954   0.789   9.620
    4        2.032   5.845   0.956   0.789   9.622
    5        2.030   5.844   0.932   0.775   9.582
    6        2.032   5.845   0.948   0.783   9.608
    7        2.032   5.846   0.948   0.783   9.609
    8        2.032   5.844   0.951   0.786   9.613
    9        2.070   5.803   0.782   1.148   9.803
   10        2.031   5.844   0.937   0.780   9.593
   11        2.030   5.842   0.931   0.777   9.580
   12        2.029   5.842   0.926   0.775   9.572
   13        2.034   5.848   0.970   0.794   9.646
   14        2.035   5.850   0.975   0.798   9.658
   15        2.032   5.845   0.945   0.787   9.609
   16        2.034   5.847   0.970   0.802   9.653
   17        2.071   5.814   0.775   1.147   9.806
   18        2.034   5.845   0.964   0.803   9.646
   19        2.034   5.848   0.961   0.790   9.633
   20        2.041   5.829   1.026   0.811   9.706
   21        2.041   5.832   1.018   0.814   9.705
   22        2.034   5.847   0.969   0.797   9.648
   23        2.033   5.846   0.958   0.792   9.630
   24        2.032   5.845   0.944   0.780   9.601
   25        2.034   5.848   0.965   0.793   9.639
   26        2.034   5.849   0.965   0.794   9.641
   27        2.030   5.843   0.940   0.775   9.587
   28        2.031   5.845   0.944   0.781   9.601
   29        2.034   5.848   0.963   0.791   9.636
   30        2.032   5.844   0.957   0.787   9.621
   31        2.031   5.844   0.942   0.778   9.595
   32        2.031   5.845   0.945   0.785   9.607
   33        1.575   3.499   0.000   0.000   5.074
   34        1.578   3.520   0.000   0.000   5.098
   35        1.576   3.505   0.000   0.000   5.082
   36        1.578   3.509   0.000   0.000   5.087
   37        1.576   3.504   0.000   0.000   5.080
   38        1.579   3.515   0.000   0.000   5.094
   39        1.579   3.511   0.000   0.000   5.090
   40        1.577   3.509   0.000   0.000   5.086
   41        1.575   3.499   0.000   0.000   5.074
   42        1.579   3.521   0.000   0.000   5.100
   43        1.576   3.506   0.000   0.000   5.082
   44        1.580   3.525   0.000   0.000   5.105
   45        1.576   3.500   0.000   0.000   5.076
   46        1.578   3.507   0.000   0.000   5.085
   47        1.578   3.508   0.000   0.000   5.086
   48        1.577   3.504   0.000   0.000   5.082
   49        1.578   3.506   0.000   0.000   5.084
   50        1.576   3.501   0.000   0.000   5.078
   51        1.577   3.508   0.000   0.000   5.086
   52        1.580   3.513   0.000   0.000   5.093
   53        1.576   3.498   0.000   0.000   5.074
   54        1.578   3.514   0.000   0.000   5.092
   55        1.579   3.519   0.000   0.000   5.098
   56        1.578   3.507   0.000   0.000   5.085
   57        1.578   3.504   0.000   0.000   5.082
   58        1.578   3.512   0.000   0.000   5.090
   59        1.575   3.500   0.000   0.000   5.075
   60        1.579   3.520   0.000   0.000   5.100
   61        1.577   3.510   0.000   0.000   5.087
   62        1.577   3.509   0.000   0.000   5.086
   63        1.577   3.508   0.000   0.000   5.085
   64        1.579   3.522   0.000   0.000   5.101
   65        1.579   3.515   0.000   0.000   5.094
   66        1.578   3.504   0.000   0.000   5.082
   67        1.577   3.506   0.000   0.000   5.083
   68        1.575   3.509   0.000   0.000   5.084
   69        1.578   3.515   0.000   0.000   5.093
   70        1.578   3.515   0.000   0.000   5.093
   71        1.575   3.496   0.000   0.000   5.070
   72        1.575   3.494   0.000   0.000   5.069
   73        1.578   3.513   0.000   0.000   5.092
   74        1.576   3.502   0.000   0.000   5.078
   75        1.577   3.502   0.000   0.000   5.080
   76        1.579   3.514   0.000   0.000   5.093
   77        1.577   3.521   0.000   0.000   5.098
   78        1.578   3.510   0.000   0.000   5.088
   79        1.578   3.517   0.000   0.000   5.096
   80        1.576   3.499   0.000   0.000   5.075
   81        1.577   3.496   0.000   0.000   5.073
   82        1.580   3.517   0.000   0.000   5.097
   83        1.574   3.483   0.000   0.000   5.058
   84        1.580   3.528   0.000   0.000   5.108
   85        1.577   3.507   0.000   0.000   5.084
   86        1.577   3.500   0.000   0.000   5.077
   87        1.578   3.511   0.000   0.000   5.089
   88        1.577   3.509   0.000   0.000   5.086
   89        1.578   3.507   0.000   0.000   5.084
   90        1.579   3.513   0.000   0.000   5.092
   91        1.577   3.506   0.000   0.000   5.084
   92        1.577   3.508   0.000   0.000   5.085
   93        1.578   3.507   0.000   0.000   5.085
   94        1.577   3.507   0.000   0.000   5.084
   95        1.576   3.497   0.000   0.000   5.072
--------------------------------------------------
tot        164.502 407.975  30.266  25.955 628.698



 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   0.005   0.005
    3       -0.000  -0.000   0.000   0.005   0.005
    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   0.001   0.001
    9       -0.002  -0.008   0.029   0.837   0.856
   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   0.001   0.001
   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  -0.005  -0.005
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.002   0.007  -0.025  -0.827  -0.842
   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  -0.008  -0.009
   21        0.000   0.000  -0.000  -0.004  -0.004
   22        0.000   0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000  -0.000   0.001   0.001
   25       -0.000   0.000  -0.000   0.000   0.000
   26        0.000   0.000  -0.000  -0.005  -0.005
   27        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   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   0.002   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   0.000   0.000   0.000   0.000
   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  -0.000   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  -0.003   0.000   0.000  -0.003
   64       -0.001  -0.013   0.000   0.000  -0.013
   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  -0.003   0.000   0.000  -0.004
   72       -0.000  -0.005   0.000   0.000  -0.005
   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   0.005   0.000   0.000   0.005
   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   0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000   0.000
   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   0.000   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   0.002  -0.003  -0.002

    CHARGE:  cpu time      0.0756: real time      0.0756
    FORLOC:  cpu time      0.0180: real time      0.0180
    FORHF :  cpu time     54.4569: real time     54.4867
    FORNL :  cpu time      0.6546: real time      0.6558
    STRESS:  cpu time      1.9729: real time      1.9749
    FORCOR:  cpu time      0.2748: real time      0.2749
    FORHAR:  cpu time      0.0274: real time      0.0277
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0015: 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  -18342.66080-18333.78381-18362.65913   -40.06366     7.21154    23.50306
  Hartree  3584.62779  3609.10057  3593.25586   -24.71171     4.65673    13.86250
  E(xc)   -2770.59040 -2770.69977 -2770.74575     0.01748     0.00885     0.05225
  Local   -1474.77058 -1509.07866 -1464.13682    66.77297   -11.79624   -38.68126
  n-local   722.06864   723.64515   724.23721    -1.02253     0.47638    -0.10651
  augment  -573.85891  -573.54735  -573.71821    -1.65627    -0.21398    -0.11245
  Kinetic 15519.84868 15518.77783 15516.75739    -0.63666    -0.30404     1.19287
  Fock     -982.17165  -981.44775  -980.74579     3.45009     0.79318    -0.19205
  -------------------------------------------------------------------------------------
  Total      42.66486    43.13830    42.41687     2.14970     0.83241    -0.48159
  in kB      55.31165    55.92543    54.99015     2.78692     1.07916    -0.62435
  external pressure =       55.41 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 -.424E+02 -.203E+02   -.912E+01 0.423E+02 0.202E+02   0.132E+00 0.417E+00 0.153E+00   -.390E-04 -.924E-04 0.390E-04
   0.318E+02 0.144E+02 -.308E+02   -.320E+02 -.145E+02 0.308E+02   -.328E-01 -.214E+00 -.720E-02   0.236E-03 -.209E-03 -.123E-03
   0.400E+02 -.328E+02 -.138E+02   -.399E+02 0.326E+02 0.145E+02   -.212E+00 0.202E-01 -.276E-01   -.105E-03 0.219E-04 0.240E-03
   -.250E+02 -.960E+00 0.329E+01   0.255E+02 0.170E+01 -.287E+01   0.225E+00 -.607E+00 -.549E+00   0.401E-04 0.342E-04 -.448E-04
   -.462E+02 -.188E+02 -.351E+02   0.462E+02 0.181E+02 0.352E+02   -.728E-02 0.301E-01 -.238E+00   -.279E-03 -.356E-03 -.297E-03
   0.488E+02 0.462E+02 -.380E+02   -.486E+02 -.463E+02 0.385E+02   -.262E+00 0.101E+00 -.595E+00   0.143E-03 0.274E-03 -.375E-03
   0.107E+02 -.368E+01 0.530E+01   -.111E+02 0.369E+01 -.494E+01   0.313E+00 0.105E+00 -.553E+00   0.188E-04 0.180E-03 -.513E-04
   -.398E+02 -.437E+02 -.264E+02   0.402E+02 0.440E+02 0.258E+02   -.101E+00 -.223E+00 0.345E+00   0.154E-03 0.300E-03 0.408E-03
   0.105E+03 -.113E+03 -.143E+03   -.106E+03 0.113E+03 0.143E+03   0.251E+00 -.155E+00 0.705E+00   -.796E-04 -.252E-02 0.250E-02
   0.587E+02 0.437E+02 -.465E+02   -.587E+02 -.441E+02 0.464E+02   -.520E-01 0.195E+00 0.225E+00   0.213E-03 0.283E-04 0.261E-03
   0.375E+02 -.394E+02 0.259E+02   -.366E+02 0.401E+02 -.266E+02   -.542E+00 -.529E+00 0.741E+00   -.248E-03 0.342E-03 -.160E-03
   0.501E+02 -.379E+02 0.366E+02   -.502E+02 0.370E+02 -.367E+02   0.327E+00 0.378E+00 0.315E+00   -.597E-04 -.207E-03 0.857E-04
   0.209E+02 -.581E+01 0.214E+01   -.211E+02 0.634E+01 -.264E+01   0.211E-01 -.405E+00 0.146E+00   0.105E-04 0.362E-04 -.209E-03
   -.273E+02 0.134E+02 -.470E+01   0.277E+02 -.132E+02 0.459E+01   0.761E-01 -.816E-01 -.252E+00   -.631E-04 -.306E-04 -.168E-03
   -.839E+01 0.115E+02 -.659E+01   0.799E+01 -.111E+02 0.657E+01   -.539E-01 -.110E+00 -.238E+00   -.335E-04 0.303E-03 -.159E-03
   -.227E+02 -.102E+02 -.230E+02   0.227E+02 0.988E+01 0.231E+02   -.463E+00 -.204E+00 0.328E-01   0.141E-03 -.217E-03 0.392E-03
   -.146E+03 0.123E+03 -.968E+02   0.147E+03 -.124E+03 0.976E+02   0.483E+00 -.242E+00 -.396E+00   -.909E-03 -.139E-03 0.764E-03
   0.286E+02 0.239E+02 -.393E+02   -.286E+02 -.235E+02 0.392E+02   0.134E+00 0.122E+00 0.686E+00   0.111E-03 0.500E-03 0.192E-03
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 -----------------------------------------------------------------------------------------------
   -.493E+01 0.706E+01 0.836E+01   -.171E-12 -.156E-12 -.977E-12   0.415E+01 -.573E+01 -.513E+01   0.179E-03 -.547E-03 0.396E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.39906      0.02893     -0.01930        -0.306795      0.418021      0.018423
      8.05163      2.76584     -0.05265        -0.280593     -0.403261     -0.118450
      8.10133      0.04741      2.59294        -0.081452     -0.217128      0.756380
     -0.00403      0.06924     10.66722         0.731719     -0.056259     -0.327092
      2.68148      2.72461     -0.02519        -0.008649     -0.621157     -0.242160
      5.38503      5.37652      0.02446        -0.197510      0.090945     -0.295287
      8.08015      8.10499     10.72077         0.005570      0.155517     -0.365037
      2.67646     -0.03174      2.68616         0.180128      0.077410     -0.181368
      5.37609      2.63142      2.61704         0.122745     -0.281649      0.281797
      8.07853      5.42150      2.66262        -0.104003     -0.130521      0.159536
      5.38808     10.68982      5.32675         0.192404     -0.060558      0.299571
      8.04249      2.71787      5.28431         0.235189     -0.443976      0.329092
      8.06782      0.06718      7.98432        -0.229575      0.000518     -0.319232
     -0.01380      5.41263      0.03171         0.492269      0.152716     -0.445013
      2.73646      8.06880      0.07081        -0.477497      0.225656     -0.340176
      0.06383      2.73767      2.62772        -0.545219     -0.589577      0.151108
      2.60801      5.40071      2.70952         0.403717      0.284927     -0.582318
      5.38988      8.00747      2.63973         0.192467      0.610002      0.846712
     -0.00877      0.06677      5.31943        -0.226145     -0.348736     -0.027337
      2.57097      2.64209      5.41343         0.338233     -0.531521      0.731198
      5.43434      5.48630      5.46589        -0.207984     -0.267485     -0.217845
      8.07752      8.07317      5.36731        -0.143276      0.892313     -0.590794
      2.72377      0.03865      8.04665        -0.615695      0.200759      0.318038
      5.36674      2.73318      7.98789        -0.242880     -0.589856      0.196873
      8.02808      5.41921      8.05812         0.392126     -0.224017     -0.070471
     -0.00349      8.08678      2.66152         0.306310      0.569547      0.310380
     -0.00065      5.45839      5.37148        -0.105712     -0.406173      0.306033
      2.66047      8.07914      5.40672         0.086513      0.257492     -0.065675
     -0.05116      2.79407      8.03484         0.577909     -0.476067     -0.281021
      2.64386      5.45158      8.09933         0.037788     -0.364985     -0.075526
      5.37567      8.10388      8.10702        -0.023044      0.178715     -0.197208
     -0.00296      8.11186      8.08383         0.422291      0.388662     -0.249578
      9.46045      4.12080      4.02621        -0.365054      0.124201      0.187387
      1.31101      6.75440      4.08923        -0.411611     -0.022194      0.174303
      1.31458      4.15137      6.73725        -0.191227     -0.083478     -0.125148
      6.70005      6.68042      3.97200         0.148697     -0.599792      0.160877
      9.39636      9.48092      3.96738         0.070725     -0.070409      0.059790
      1.33008      1.32195      3.94348         0.448815      0.180858      0.198657
      6.67276      4.03293      6.68356         0.206635      0.376542     -0.006915
      9.39887      6.75191      6.70386         0.032868      0.155481     -0.044747
      1.29127      9.53487      6.72606         0.248568     -0.438194     -0.111735
      9.35214      4.05194      9.40371        -0.077427     -0.001901      0.222999
      1.33400      6.77790      9.45926         0.154716      0.070182     -0.261560
      1.35057      3.96598      1.31728        -0.041541      0.210812     -0.077704
      4.02175      9.29288      4.00535         0.035335      0.289878      0.089294
      6.84176      1.14547      4.07653        -0.276912      0.613894     -0.380821
      4.02579      6.72926      6.90132         0.332558      0.141647     -0.374005
      6.71451      9.40079      6.68494        -0.367195     -0.114117      0.176758
      9.39295      1.42827      6.55609        -0.144730      0.205079      0.182169
      3.98662      4.06816      9.24112         0.086876      0.067770      0.453391
      6.72074      6.75002      9.35201        -0.089767      0.227523      0.043145
      9.45204      9.41200      9.33806        -0.210588     -0.084489      0.299710
      1.36086      1.44884      9.27312        -0.005079     -0.057289      0.501412
      6.82996      4.15702      1.25341        -0.164419     -0.325069      0.132128
      9.42787      6.82595      1.30977        -0.539291     -0.230707      0.165098
      1.39494      9.34847      1.34783         0.017164      0.275862      0.030208
      4.00324      1.35770      6.79098         0.122150      0.040069     -0.339936
      4.08435      9.45328      9.41011         0.127009     -0.320936     -0.146618
      6.73712      1.42279      9.31883         0.025502      0.049912      0.393584
      4.07839      6.69660      1.46281         0.042933      0.300795     -0.523037
      6.78277      9.47748      1.28757        -0.065716     -0.383059      0.106493
      9.34176      1.44463      1.16835         0.030939     -0.014221      0.293070
      3.89565      1.26859      1.38587         0.231366      0.127686     -0.435655
      6.64447      1.40873      1.32010         0.621763     -0.212871     -0.490181
      9.48188      4.15058      1.39889        -0.524686     -0.233791     -0.321225
      9.47753      1.43292      3.87840        -0.508336      0.093544      0.035716
      1.27336      1.30374      1.23847         0.131964      0.233119      0.324320
      4.05893      3.99579      1.30242        -0.009770      0.222513     -0.013935
      6.74013      6.77564      1.26497         0.082753     -0.016331      0.267416
      9.46083      9.50179      1.29287        -0.190879     -0.273957     -0.090708
      4.03512      1.28884      4.13680        -0.188780      0.741256     -0.281107
      6.67698      3.95945      3.99966        -0.176281      0.624920      0.311433
      9.36976      6.82661      3.98930         0.133301     -0.588110      0.151662
      6.71326      1.33424      6.67327        -0.235993      0.410951     -0.088052
      9.34828      4.10426      6.75685         0.001489      0.024897     -0.491867
      9.42892      1.34322      9.21011        -0.135774      0.352070      0.671569
      1.30919      6.71446      1.37094         0.240100     -0.037530     -0.004169
      4.11749      9.38561      1.34326        -0.198686     -0.202130     -0.110402
      1.41583      3.96523      4.07934         0.142150      0.192191      0.012402
      4.00179      6.60366      4.21884         0.349127     -0.358181     -0.162748
      6.75009      9.22112      4.00273        -0.394037      0.836716     -0.174462
      1.31715      1.44504      6.66421         0.087600      0.087364     -0.271465
      3.96652      4.05302      6.49612         0.341089      0.069990     -0.546777
      6.71903      6.74833      6.65934        -0.068020     -0.057978      0.410625
      9.36152      9.50046      6.66426         0.169614     -0.561042      0.048098
      4.05936      1.40467      9.43987         0.075090     -0.046467      0.000601
      6.67448      4.09332      9.33100         0.022135     -0.065878      0.235089
      9.39362      6.69376      9.38223        -0.137080      0.407779      0.026364
      1.33467      9.39835      4.03708         0.157488     -0.020149      0.006823
      1.33537      6.85647      6.77391         0.006389     -0.445492     -0.202805
      3.98612      9.39116      6.71359         0.362802     -0.004920     -0.020296
      1.28517      4.11707      9.40486         0.170383     -0.040409      0.015437
      4.04424      6.74186      9.54578        -0.026209      0.122209     -0.304614
      6.78821      9.46659      9.36022        -0.345678     -0.295754      0.117866
      1.42964      9.46273      9.39117        -0.288675     -0.161140      0.183249
 -----------------------------------------------------------------------------------
    total drift:                                0.074526      0.004154      0.047825


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1019.64689959 eV

  energy  without entropy=    -1019.64689959  energy(sigma->0) =    -1019.64689959

 d Force = 0.9990460E-01[ 0.686E-04, 0.200E+00]  d Energy = 0.1008204E+00-0.916E-03
 d Force = 0.1360598E+02[ 0.114E+02, 0.158E+02]  d Ewald  = 0.1360707E+02-0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9646: real time      3.9664


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0344: real time      0.0858
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :      64577.00 KBytes
  max/ min on nodes  :       4807.88       3676.50

    ORTHCH:  cpu time      0.2125: real time      0.2126
     LOOP+:  cpu time   1286.4458: real time   1287.7956


--------------------------------------- Ionic step       17  -------------------------------------------




--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2698: real time      0.2699
    SETDIJ:  cpu time      3.6934: real time      3.6953
     EDDAV:  cpu time     26.0569: real time     26.0748
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0913: real time      0.0913
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.1137: real time     30.1336

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.4599159E+01  (-0.3004676E+02)
 number of electron     762.0000013 magnetization      -0.0000001
 augmentation part      -16.4096285 magnetization      -0.0030452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10762.45354243
  -exchange      EXHF   =      2069.10725001
  -V(xc)+E(xc)   XCENC  =      1528.52477203
  PAW double counting   =     61203.69059143   -60595.44374854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4688.06096950
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.04773109 eV

  energy without entropy =    -1015.04773109  energy(sigma->0) =    -1015.04773109
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2958
    SETDIJ:  cpu time      3.7171: real time      3.7183
     EDDAV:  cpu time     27.4348: real time     27.4543
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0765
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5121: real time     31.5468

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.4908616E+01  (-0.2321210E+01)
 number of electron     762.0000010 magnetization       0.0000000
 augmentation part      -16.3670532 magnetization       0.0033830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10754.12748960
  -exchange      EXHF   =      2068.56142446
  -V(xc)+E(xc)   XCENC  =      1528.13340058
  PAW double counting   =     61238.90729280   -60630.51067653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.50821474
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.95634711 eV

  energy without entropy =    -1019.95634711  energy(sigma->0) =    -1019.95634711
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2959
    SETDIJ:  cpu time      3.7225: real time      3.7245
     EDDAV:  cpu time     27.7511: real time     27.7712
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8309: real time     31.8701

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.3555709E+00  (-0.2131711E+00)
 number of electron     762.0000008 magnetization      -0.0000000
 augmentation part      -16.2761492 magnetization       0.0097398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10759.19424290
  -exchange      EXHF   =      2070.68338375
  -V(xc)+E(xc)   XCENC  =      1528.49286717
  PAW double counting   =     61217.67026564   -60609.16201937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4698.39008819
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.31191797 eV

  energy without entropy =    -1020.31191797  energy(sigma->0) =    -1020.31191797
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2954
    SETDIJ:  cpu time      3.7205: real time      3.7225
     EDDAV:  cpu time     28.0592: real time     28.0793
       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     32.1374: real time     32.1763

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.2174476E-01  (-0.4784921E-01)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -16.2734852 magnetization       0.0087119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.07168964
  -exchange      EXHF   =      2069.96229091
  -V(xc)+E(xc)   XCENC  =      1528.55935328
  PAW double counting   =     61191.06157852   -60582.69198458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.69763762
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.29017321 eV

  energy without entropy =    -1020.29017321  energy(sigma->0) =    -1020.29017321
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2960
    SETDIJ:  cpu time      3.7225: real time      3.7244
     EDDAV:  cpu time     27.7849: real time     27.8042
       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     31.8676: real time     31.9040

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.6119933E-02  (-0.1949175E-01)
 number of electron     762.0000006 magnetization      -0.0000000
 augmentation part      -16.3006488 magnetization       0.0060641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.08597736
  -exchange      EXHF   =      2069.68619496
  -V(xc)+E(xc)   XCENC  =      1528.53429001
  PAW double counting   =     61175.03120634   -60566.78798732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.26193569
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.29629314 eV

  energy without entropy =    -1020.29629314  energy(sigma->0) =    -1020.29629314
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2944: real time      0.2945
    SETDIJ:  cpu time      3.7234: real time      3.7252
     EDDAV:  cpu time     28.2567: real time     28.2762
       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     32.3543: real time     32.3757

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) :-0.1591242E-02  (-0.6800380E-02)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2962225 magnetization       0.0035783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.70875021
  -exchange      EXHF   =      2069.93576602
  -V(xc)+E(xc)   XCENC  =      1528.57931135
  PAW double counting   =     61162.94445157   -60554.70445901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.93212003
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.29788439 eV

  energy without entropy =    -1020.29788439  energy(sigma->0) =    -1020.29788439
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2942
    SETDIJ:  cpu time      3.7165: real time      3.7184
     EDDAV:  cpu time     28.1336: real time     28.1546
       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     32.2075: real time     32.2458

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.1863544E-02  (-0.2918242E-02)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2976335 magnetization       0.0029257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.56934071
  -exchange      EXHF   =      2069.79774088
  -V(xc)+E(xc)   XCENC  =      1528.57143768
  PAW double counting   =     61156.31625974   -60548.10018507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.90357637
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.29974793 eV

  energy without entropy =    -1020.29974793  energy(sigma->0) =    -1020.29974793
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2964
    SETDIJ:  cpu time      3.7182: real time      3.7196
     EDDAV:  cpu time     28.2204: real time     28.2412
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2962: real time     32.3368

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.6754803E-03  (-0.1035889E-02)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2943650 magnetization       0.0031538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.72427379
  -exchange      EXHF   =      2069.86562886
  -V(xc)+E(xc)   XCENC  =      1528.58251435
  PAW double counting   =     61151.80898054   -60543.60747199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.81371730
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30042341 eV

  energy without entropy =    -1020.30042341  energy(sigma->0) =    -1020.30042341
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2951
    SETDIJ:  cpu time      3.7177: real time      3.7195
     EDDAV:  cpu time     28.1363: real time     28.1550
       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     32.2106: real time     32.2486

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.3620810E-03  (-0.4894044E-03)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2964103 magnetization       0.0034402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.70822804
  -exchange      EXHF   =      2069.82487568
  -V(xc)+E(xc)   XCENC  =      1528.57879108
  PAW double counting   =     61149.14922415   -60540.96509114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.76827314
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30078549 eV

  energy without entropy =    -1020.30078549  energy(sigma->0) =    -1020.30078549
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2775: real time      0.2943
    SETDIJ:  cpu time      3.7216: real time      3.7234
     EDDAV:  cpu time     28.2233: real time     28.2431
       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     32.3018: real time     32.3402

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.1617478E-03  (-0.2083333E-03)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2953575 magnetization       0.0035087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.81342957
  -exchange      EXHF   =      2069.86229702
  -V(xc)+E(xc)   XCENC  =      1528.58469461
  PAW double counting   =     61147.60829818   -60539.43055183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.70017157
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30094724 eV

  energy without entropy =    -1020.30094724  energy(sigma->0) =    -1020.30094724
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2930: real time      0.2936
    SETDIJ:  cpu time      3.7193: real time      3.7208
     EDDAV:  cpu time     28.1845: real time     28.2048
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2772: real time     32.2996

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.8769505E-04  (-0.1026361E-03)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2963054 magnetization       0.0033823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.80720332
  -exchange      EXHF   =      2069.83412007
  -V(xc)+E(xc)   XCENC  =      1528.58186123
  PAW double counting   =     61146.55850103   -60538.38675069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.66947917
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30103493 eV

  energy without entropy =    -1020.30103493  energy(sigma->0) =    -1020.30103493
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2952
    SETDIJ:  cpu time      3.7253: real time      3.7272
     EDDAV:  cpu time     28.2040: real time     28.2234
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.2881: real time     32.3254

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) :-0.4712667E-04  (-0.5133564E-04)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2955854 magnetization       0.0032356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.85328616
  -exchange      EXHF   =      2069.85333413
  -V(xc)+E(xc)   XCENC  =      1528.58458602
  PAW double counting   =     61146.12055817   -60537.95059907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.64359108
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30108206 eV

  energy without entropy =    -1020.30108206  energy(sigma->0) =    -1020.30108206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2942: real time      0.2943
    SETDIJ:  cpu time      3.7159: real time      3.7177
     EDDAV:  cpu time     27.8952: real time     27.9128
       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     31.9849: real time     32.0044

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.3293986E-04  (-0.3022645E-04)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2956722 magnetization       0.0031245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.85855185
  -exchange      EXHF   =      2069.84201473
  -V(xc)+E(xc)   XCENC  =      1528.58364462
  PAW double counting   =     61145.73209435   -60537.56481297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.62341981
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30111500 eV

  energy without entropy =    -1020.30111500  energy(sigma->0) =    -1020.30111500
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2858: real time      0.3002
    SETDIJ:  cpu time      3.7220: real time      3.7239
     EDDAV:  cpu time     27.7037: real time     27.7237
       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     31.7913: real time     31.8277

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.2319491E-04  (-0.1928544E-04)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2954103 magnetization       0.0030603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.87703934
  -exchange      EXHF   =      2069.84835717
  -V(xc)+E(xc)   XCENC  =      1528.58443361
  PAW double counting   =     61145.61189300   -60537.44657913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.61011943
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30113820 eV

  energy without entropy =    -1020.30113820  energy(sigma->0) =    -1020.30113820
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2932
    SETDIJ:  cpu time      3.7199: real time      3.7219
     EDDAV:  cpu time     27.5593: real time     27.5785
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0759: real time      0.0765
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6378: real time     31.6722

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.1962735E-04  (-0.1388985E-04)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2952689 magnetization       0.0030184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.89312532
  -exchange      EXHF   =      2069.84745565
  -V(xc)+E(xc)   XCENC  =      1528.58464587
  PAW double counting   =     61145.48736169   -60537.32342919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.59198245
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30115782 eV

  energy without entropy =    -1020.30115782  energy(sigma->0) =    -1020.30115782
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2950
    SETDIJ:  cpu time      3.7189: real time      3.7208
     EDDAV:  cpu time     27.0687: real time     27.0872
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0762: real time      0.0763
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1474: real time     31.1811

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1675654E-04  (-0.1073619E-04)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2951513 magnetization       0.0029839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.89974007
  -exchange      EXHF   =      2069.84700106
  -V(xc)+E(xc)   XCENC  =      1528.58466960
  PAW double counting   =     61145.46622297   -60537.30373970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.58350436
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30117458 eV

  energy without entropy =    -1020.30117458  energy(sigma->0) =    -1020.30117458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2948
    SETDIJ:  cpu time      3.7169: real time      3.7189
     EDDAV:  cpu time     26.3815: real time     26.3998
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0761: real time      0.0761
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.4563: real time     30.4917

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.1526819E-04  (-0.8920280E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2950156 magnetization       0.0029366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.90891200
  -exchange      EXHF   =      2069.84753733
  -V(xc)+E(xc)   XCENC  =      1528.58484431
  PAW double counting   =     61145.43330264   -60537.27176633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.57411172
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30118985 eV

  energy without entropy =    -1020.30118985  energy(sigma->0) =    -1020.30118985
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2962
    SETDIJ:  cpu time      3.7158: real time      3.7176
     EDDAV:  cpu time     25.8236: real time     25.8412
       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     29.9152: real time     29.9347

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.1414145E-04  (-0.7874989E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2948303 magnetization       0.0028957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.91503620
  -exchange      EXHF   =      2069.84775256
  -V(xc)+E(xc)   XCENC  =      1528.58501404
  PAW double counting   =     61145.43659037   -60537.27594800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56749268
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30120399 eV

  energy without entropy =    -1020.30120399  energy(sigma->0) =    -1020.30120399
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2943
    SETDIJ:  cpu time      3.7182: real time      3.7200
     EDDAV:  cpu time     25.6141: real time     25.6334
       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     29.6897: real time     29.7267

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1338836E-04  (-0.7216083E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2947396 magnetization       0.0028569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.91987209
  -exchange      EXHF   =      2069.84760490
  -V(xc)+E(xc)   XCENC  =      1528.58513196
  PAW double counting   =     61145.44133284   -60537.28163559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56169532
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30121738 eV

  energy without entropy =    -1020.30121738  energy(sigma->0) =    -1020.30121738
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2951
    SETDIJ:  cpu time      3.7304: real time      3.7322
     EDDAV:  cpu time     25.6567: real time     25.6745
       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     29.7469: real time     29.7804

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1273676E-04  (-0.6740628E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2946343 magnetization       0.0028267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.92364626
  -exchange      EXHF   =      2069.84773659
  -V(xc)+E(xc)   XCENC  =      1528.58524107
  PAW double counting   =     61145.45015270   -60537.29119413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.55743601
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30123011 eV

  energy without entropy =    -1020.30123011  energy(sigma->0) =    -1020.30123011
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2964
    SETDIJ:  cpu time      3.7230: real time      3.7247
     EDDAV:  cpu time     25.6094: real time     25.6260
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.6901: real time     29.7263

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1215424E-04  (-0.6346569E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2945840 magnetization       0.0028039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.92661577
  -exchange      EXHF   =      2069.84767128
  -V(xc)+E(xc)   XCENC  =      1528.58531764
  PAW double counting   =     61145.45659156   -60537.29829777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.55382512
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30124227 eV

  energy without entropy =    -1020.30124227  energy(sigma->0) =    -1020.30124227
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2956
    SETDIJ:  cpu time      3.7192: real time      3.7204
     EDDAV:  cpu time     25.5708: real time     25.5887
       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     29.6492: real time     29.6838

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1160668E-04  (-0.5999211E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2945234 magnetization       0.0027815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.92873151
  -exchange      EXHF   =      2069.84771972
  -V(xc)+E(xc)   XCENC  =      1528.58538724
  PAW double counting   =     61145.46314807   -60537.30533819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.55135512
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30125387 eV

  energy without entropy =    -1020.30125387  energy(sigma->0) =    -1020.30125387
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2958
    SETDIJ:  cpu time      3.7209: real time      3.7226
     EDDAV:  cpu time     25.5217: real time     25.5388
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.6167: real time     29.6356

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.1108579E-04  (-0.5698370E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2944997 magnetization       0.0027700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93037551
  -exchange      EXHF   =      2069.84769861
  -V(xc)+E(xc)   XCENC  =      1528.58543983
  PAW double counting   =     61145.46745389   -60537.31006594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54933176
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30126496 eV

  energy without entropy =    -1020.30126496  energy(sigma->0) =    -1020.30126496
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2936
    SETDIJ:  cpu time      3.7151: real time      3.7169
     EDDAV:  cpu time     25.4605: real time     25.4790
       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     29.5348: real time     29.5690

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1059654E-04  (-0.5425314E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2944593 magnetization       0.0027479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93165021
  -exchange      EXHF   =      2069.84777089
  -V(xc)+E(xc)   XCENC  =      1528.58548996
  PAW double counting   =     61145.47079078   -60537.31370762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54788528
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30127556 eV

  energy without entropy =    -1020.30127556  energy(sigma->0) =    -1020.30127556
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2942: real time      0.2948
    SETDIJ:  cpu time      3.7269: real time      3.7283
     EDDAV:  cpu time     25.4277: real time     25.4445
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.5284: real time     29.5472

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1013364E-04  (-0.5176267E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2944460 magnetization       0.0027364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93261471
  -exchange      EXHF   =      2069.84775587
  -V(xc)+E(xc)   XCENC  =      1528.58551955
  PAW double counting   =     61145.47242061   -60537.31561228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54667065
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30128569 eV

  energy without entropy =    -1020.30128569  energy(sigma->0) =    -1020.30128569
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2959
    SETDIJ:  cpu time      3.7240: real time      3.7261
     EDDAV:  cpu time     25.5511: real time     25.5684
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.6328: real time     29.6687

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.9702900E-05  (-0.4950940E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2944199 magnetization       0.0027201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93333459
  -exchange      EXHF   =      2069.84779647
  -V(xc)+E(xc)   XCENC  =      1528.58554566
  PAW double counting   =     61145.47409018   -60537.31747411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54583493
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30129539 eV

  energy without entropy =    -1020.30129539  energy(sigma->0) =    -1020.30129539
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2955
    SETDIJ:  cpu time      3.7250: real time      3.7264
     EDDAV:  cpu time     25.4582: real time     25.4765
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0841: real time      0.0841
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.5485: real time     29.5848

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.9286918E-05  (-0.4730587E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2944142 magnetization       0.0027122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93385907
  -exchange      EXHF   =      2069.84777220
  -V(xc)+E(xc)   XCENC  =      1528.58555786
  PAW double counting   =     61145.47485315   -60537.31840765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54513709
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30130468 eV

  energy without entropy =    -1020.30130468  energy(sigma->0) =    -1020.30130468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  28)  ---------------------------------------


    POTLOK:  cpu time      0.3260: real time      0.3436
    SETDIJ:  cpu time      3.7121: real time      3.7142
     EDDAV:  cpu time     25.3330: real time     25.3501
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1055: real time      0.1060
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.4788: real time     29.5159

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.8885665E-05  (-0.4518739E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2943974 magnetization       0.0026995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93427490
  -exchange      EXHF   =      2069.84780465
  -V(xc)+E(xc)   XCENC  =      1528.58557442
  PAW double counting   =     61145.47562697   -60537.31929548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54466515
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30131357 eV

  energy without entropy =    -1020.30131357  energy(sigma->0) =    -1020.30131357
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2940: real time      0.2941
    SETDIJ:  cpu time      3.7197: real time      3.7217
     EDDAV:  cpu time     25.4711: real time     25.4884
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.5645: real time     29.5839

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.8521032E-05  (-0.4340709E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2943958 magnetization       0.0026906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93457992
  -exchange      EXHF   =      2069.84779881
  -V(xc)+E(xc)   XCENC  =      1528.58558349
  PAW double counting   =     61145.47601597   -60537.31978759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54426878
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30132209 eV

  energy without entropy =    -1020.30132209  energy(sigma->0) =    -1020.30132209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2955
    SETDIJ:  cpu time      3.7218: real time      3.7237
     EDDAV:  cpu time     25.3824: real time     25.4000
       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     29.4790: real time     29.4986

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.8172377E-05  (-0.4158721E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2943843 magnetization       0.0026812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93480083
  -exchange      EXHF   =      2069.84781675
  -V(xc)+E(xc)   XCENC  =      1528.58559232
  PAW double counting   =     61145.47608520   -60537.31992505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54401458
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30133026 eV

  energy without entropy =    -1020.30133026  energy(sigma->0) =    -1020.30133026
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2945
    SETDIJ:  cpu time      3.7178: real time      3.7197
     EDDAV:  cpu time     25.2116: real time     25.2276
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.2874: real time     29.3212

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.7823885E-05  (-0.3971590E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2943839 magnetization       0.0026736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93496528
  -exchange      EXHF   =      2069.84782130
  -V(xc)+E(xc)   XCENC  =      1528.58559803
  PAW double counting   =     61145.47624586   -60537.32015070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54380322
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30133808 eV

  energy without entropy =    -1020.30133808  energy(sigma->0) =    -1020.30133808
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2943: real time      0.2944
    SETDIJ:  cpu time      3.7192: real time      3.7211
     EDDAV:  cpu time     25.3112: real time     25.3289
       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     29.4035: real time     29.4232

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.7508090E-05  (-0.3819142E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2943763 magnetization       0.0026670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93510891
  -exchange      EXHF   =      2069.84783550
  -V(xc)+E(xc)   XCENC  =      1528.58560229
  PAW double counting   =     61145.47617022   -60537.32011813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54364249
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30134559 eV

  energy without entropy =    -1020.30134559  energy(sigma->0) =    -1020.30134559
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2960
    SETDIJ:  cpu time      3.7302: real time      3.7317
     EDDAV:  cpu time     25.2991: real time     25.3160
       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     29.3886: real time     29.4224

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.7201879E-05  (-0.3661470E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2943771 magnetization       0.0026621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93518839
  -exchange      EXHF   =      2069.84783609
  -V(xc)+E(xc)   XCENC  =      1528.58560502
  PAW double counting   =     61145.47630520   -60537.32029343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54353320
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30135279 eV

  energy without entropy =    -1020.30135279  energy(sigma->0) =    -1020.30135279
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2951
    SETDIJ:  cpu time      3.7230: real time      3.7248
     EDDAV:  cpu time     25.2846: real time     25.3025
       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     29.3661: real time     29.4017

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.6906712E-05  (-0.3507963E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2943729 magnetization       0.0026577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93525521
  -exchange      EXHF   =      2069.84784106
  -V(xc)+E(xc)   XCENC  =      1528.58560590
  PAW double counting   =     61145.47612902   -60537.32014219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54345420
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30135970 eV

  energy without entropy =    -1020.30135970  energy(sigma->0) =    -1020.30135970
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2958
    SETDIJ:  cpu time      3.7186: real time      3.7200
     EDDAV:  cpu time     25.2351: real time     25.2520
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0777
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.3280: real time     29.3474

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.6627592E-05  (-0.3369407E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2943744 magnetization       0.0026533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93529029
  -exchange      EXHF   =      2069.84784686
  -V(xc)+E(xc)   XCENC  =      1528.58560779
  PAW double counting   =     61145.47628566   -60537.32032085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54341143
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30136633 eV

  energy without entropy =    -1020.30136633  energy(sigma->0) =    -1020.30136633
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  36)  ---------------------------------------


    POTLOK:  cpu time      0.3236: real time      0.3407
    SETDIJ:  cpu time      3.7157: real time      3.7175
     EDDAV:  cpu time     25.2939: real time     25.3103
       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     29.4117: real time     29.4469

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.6370398E-05  (-0.3239736E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2943715 magnetization       0.0026500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93531914
  -exchange      EXHF   =      2069.84785185
  -V(xc)+E(xc)   XCENC  =      1528.58560728
  PAW double counting   =     61145.47604880   -60537.32009596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54338145
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30137270 eV

  energy without entropy =    -1020.30137270  energy(sigma->0) =    -1020.30137270
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2966: real time      0.2969
    SETDIJ:  cpu time      3.7132: real time      3.7150
     EDDAV:  cpu time     25.2382: real time     25.2558
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0761: real time      0.0761
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.3262: real time     29.3459

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.6110254E-05  (-0.3105638E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2943728 magnetization       0.0026470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93532307
  -exchange      EXHF   =      2069.84785698
  -V(xc)+E(xc)   XCENC  =      1528.58560784
  PAW double counting   =     61145.47613197   -60537.32019111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54337734
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30137881 eV

  energy without entropy =    -1020.30137881  energy(sigma->0) =    -1020.30137881
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2960
    SETDIJ:  cpu time      3.7329: real time      3.7344
     EDDAV:  cpu time     25.2664: real time     25.2842
       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     29.3569: real time     29.3937

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.5862434E-05  (-0.2976419E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2943708 magnetization       0.0026454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93533934
  -exchange      EXHF   =      2069.84786388
  -V(xc)+E(xc)   XCENC  =      1528.58560725
  PAW double counting   =     61145.47581577   -60537.31988135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54336680
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30138467 eV

  energy without entropy =    -1020.30138467  energy(sigma->0) =    -1020.30138467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2945
    SETDIJ:  cpu time      3.7110: real time      3.7129
     EDDAV:  cpu time     25.2595: real time     25.2774
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.3323: real time     29.3651

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.5638760E-05  (-0.2872043E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2943739 magnetization       0.0026428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93532258
  -exchange      EXHF   =      2069.84786270
  -V(xc)+E(xc)   XCENC  =      1528.58560599
  PAW double counting   =     61145.47581993   -60537.31989257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54337969
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30139031 eV

  energy without entropy =    -1020.30139031  energy(sigma->0) =    -1020.30139031
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2771: real time      0.2922
    SETDIJ:  cpu time      3.7271: real time      3.7288
     EDDAV:  cpu time     25.2811: real time     25.2986
       DOS:  cpu time      0.0012: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.2865: real time     29.3207

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.5418179E-05  (-0.2752210E-05)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.2943739 magnetization       0.0026428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55064.52504208
  -Hartree energ DENC   =    -10761.93531434
  -exchange      EXHF   =      2069.84786960
  -V(xc)+E(xc)   XCENC  =      1528.58560396
  PAW double counting   =     61145.47561821   -60537.31968917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.54339990
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30139573 eV

  energy without entropy =    -1020.30139573  energy(sigma->0) =    -1020.30139573
  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 -73.6627       2 -73.5340       3 -73.6095       4 -73.6281       5 -73.7230
       6 -73.6239       7 -73.5893       8 -73.6510       9 -70.0178      10 -73.6301
      11 -73.7606      12 -73.7422      13 -73.6459      14 -73.4672      15 -73.6232
      16 -73.5001      17 -70.0457      18 -73.6073      19 -73.6998      20 -73.5464
      21 -73.5159      22 -73.7102      23 -73.7056      24 -73.7575      25 -73.5713
      26 -73.6367      27 -73.7005      28 -73.6946      29 -73.6795      30 -73.6777
      31 -73.6769      32 -73.6354      33 -61.1979      34 -61.1711      35 -61.3020
      36 -61.3501      37 -61.4254      38 -61.2958      39 -61.3112      40 -61.2099
      41 -61.1935      42 -61.2977      43 -61.2076      44 -61.1454      45 -61.2924
      46 -61.2441      47 -61.1806      48 -61.3702      49 -61.3320      50 -61.3524
      51 -61.2142      52 -61.3508      53 -61.3188      54 -61.1661      55 -61.2420
      56 -61.3096      57 -61.3764      58 -61.3218      59 -61.1940      60 -61.1846
      61 -61.1745      62 -61.1172      63 -61.1504      64 -61.2593      65 -61.1445
      66 -61.2986      67 -61.2239      68 -61.0081      69 -61.2345      70 -61.2842
      71 -61.1282      72 -61.1505      73 -61.3654      74 -61.2503      75 -61.2429
      76 -61.2310      77 -61.2279      78 -61.2489      79 -61.1517      80 -61.1586
      81 -61.3107      82 -61.5855      83 -61.2325      84 -61.4592      85 -61.3337
      86 -61.3910      87 -61.2772      88 -61.1513      89 -61.3074      90 -61.3181
      91 -61.3015      92 -61.2691      93 -61.2320      94 -61.2736      95 -61.2602



 E-fermi :   7.9667     XC(G=0):  -9.3670     alpha+bet :-16.8580

 Fermi energy:         7.8797609959

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5348      1.00000
      2     -30.4135      1.00000
      3     -30.3949      1.00000
      4     -30.3891      1.00000
      5     -30.3813      1.00000
      6     -30.3609      1.00000
      7     -30.3449      1.00000
      8     -30.3389      1.00000
      9     -30.3355      1.00000
     10     -30.3177      1.00000
     11     -30.3136      1.00000
     12     -30.3114      1.00000
     13     -30.2951      1.00000
     14     -30.2857      1.00000
     15     -30.2804      1.00000
     16     -30.2771      1.00000
     17     -30.2725      1.00000
     18     -30.2669      1.00000
     19     -30.2539      1.00000
     20     -30.2396      1.00000
     21     -30.2328      1.00000
     22     -30.2294      1.00000
     23     -30.2189      1.00000
     24     -30.2126      1.00000
     25     -30.2002      1.00000
     26     -30.1836      1.00000
     27     -30.1781      1.00000
     28     -30.1497      1.00000
     29     -30.1330      1.00000
     30     -30.0906      1.00000
     31     -28.4579      1.00000
     32     -28.0405      1.00000
     33     -16.1134      1.00000
     34     -16.0777      1.00000
     35     -16.0654      1.00000
     36     -15.7945      1.00000
     37     -15.7446      1.00000
     38     -15.7155      1.00000
     39     -15.7115      1.00000
     40     -15.5129      1.00000
     41     -15.3981      1.00000
     42     -15.3497      1.00000
     43     -15.3287      1.00000
     44     -15.3020      1.00000
     45     -15.2865      1.00000
     46     -15.2795      1.00000
     47     -15.2622      1.00000
     48     -15.2544      1.00000
     49     -15.2306      1.00000
     50     -15.2164      1.00000
     51     -15.2135      1.00000
     52     -15.1943      1.00000
     53     -15.1846      1.00000
     54     -15.1816      1.00000
     55     -15.1696      1.00000
     56     -15.1650      1.00000
     57     -15.1509      1.00000
     58     -15.1358      1.00000
     59     -15.1254      1.00000
     60     -15.0966      1.00000
     61     -15.0868      1.00000
     62     -15.0755      1.00000
     63     -15.0145      1.00000
     64     -15.0131      1.00000
     65     -14.9824      1.00000
     66     -14.9385      1.00000
     67     -14.9084      1.00000
     68     -14.8820      1.00000
     69     -14.6293      1.00000
     70     -14.4707      1.00000
     71     -14.4505      1.00000
     72     -14.4112      1.00000
     73     -14.4022      1.00000
     74     -14.3787      1.00000
     75     -14.3621      1.00000
     76     -14.3499      1.00000
     77     -14.3070      1.00000
     78     -14.2708      1.00000
     79     -14.2586      1.00000
     80     -14.2394      1.00000
     81     -13.9103      1.00000
     82     -13.2840      1.00000
     83     -13.2148      1.00000
     84     -13.2078      1.00000
     85     -13.1993      1.00000
     86     -13.1808      1.00000
     87     -13.1732      1.00000
     88     -13.1536      1.00000
     89     -12.9962      1.00000
     90     -12.9086      1.00000
     91     -12.8499      1.00000
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     93     -12.8110      1.00000
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     96     -12.0628      1.00000
     97     -12.0572      1.00000
     98     -12.0414      1.00000
     99     -12.0338      1.00000
    100     -12.0140      1.00000
    101     -11.9954      1.00000
    102     -11.9735      1.00000
    103     -11.9685      1.00000
    104     -11.9242      1.00000
    105     -11.9186      1.00000
    106     -11.8553      1.00000
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    109     -11.7115      1.00000
    110     -11.6940      1.00000
    111     -11.6834      1.00000
    112     -11.6803      1.00000
    113     -11.6608      1.00000
    114     -11.6551      1.00000
    115     -11.6472      1.00000
    116     -11.6461      1.00000
    117     -11.6418      1.00000
    118     -11.6397      1.00000
    119     -11.6344      1.00000
    120     -11.6296      1.00000
    121     -11.6253      1.00000
    122     -11.6180      1.00000
    123     -11.6072      1.00000
    124     -11.5933      1.00000
    125     -11.5827      1.00000
    126     -11.5779      1.00000
    127     -11.5711      1.00000
    128     -11.5667      1.00000
    129     -11.5517      1.00000
    130     -11.5467      1.00000
    131     -11.5332      1.00000
    132     -11.5278      1.00000
    133     -11.5128      1.00000
    134     -11.4051      1.00000
    135     -11.3871      1.00000
    136     -11.3410      1.00000
    137     -11.3232      1.00000
    138     -11.1102      1.00000
    139     -10.9993      1.00000
    140     -10.9735      1.00000
    141     -10.9101      1.00000
    142     -10.7190      1.00000
    143     -10.3949      1.00000
    144     -10.0996      1.00000
    145     -10.0862      1.00000
    146     -10.0407      1.00000
    147     -10.0234      1.00000
    148     -10.0158      1.00000
    149      -9.9663      1.00000
    150      -9.9351      1.00000
    151      -9.9302      1.00000
    152      -9.9218      1.00000
    153      -9.8775      1.00000
    154      -9.8342      1.00000
    155      -9.6795      1.00000
    156      -9.6211      1.00000
    157      -9.5993      1.00000
    158      -9.5697      1.00000
    159      -9.5484      1.00000
    160      -9.5297      1.00000
    161      -9.5238      1.00000
    162      -9.5086      1.00000
    163      -9.4792      1.00000
    164      -9.4707      1.00000
    165      -9.4290      1.00000
    166      -9.4041      1.00000
    167      -9.3793      1.00000
    168      -9.3354      1.00000
    169      -9.3257      1.00000
    170      -9.3217      1.00000
    171      -9.2626      1.00000
    172      -9.2547      1.00000
    173      -9.2469      1.00000
    174      -9.2229      1.00000
    175      -9.2138      1.00000
    176      -9.1857      1.00000
    177      -9.1753      1.00000
    178      -9.1373      1.00000
    179      -9.0403      1.00000
    180      -9.0127      1.00000
    181      -8.9654      1.00000
    182      -8.8677      1.00000
    183      -8.8110      1.00000
    184      -8.7327      1.00000
    185      -8.5826      1.00000
    186      -8.4471      1.00000
    187      -8.4021      1.00000
    188      -8.3622      1.00000
    189      -7.7721      1.00000
    190      -7.6670      1.00000
    191      -7.6541      1.00000
    192       0.2487      1.00000
    193       0.2581      1.00000
    194       0.2605      1.00000
    195       0.2715      1.00000
    196       0.2791      1.00000
    197       0.2808      1.00000
    198       1.1308      1.00000
    199       1.1733      1.00000
    200       1.1816      1.00000
    201       1.1870      1.00000
    202       1.1975      1.00000
    203       1.2184      1.00000
    204       1.2205      1.00000
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    206       1.2406      1.00000
    207       1.2648      1.00000
    208       1.2723      1.00000
    209       1.2910      1.00000
    210       1.2977      1.00000
    211       1.3129      1.00000
    212       1.3351      1.00000
    213       1.3423      1.00000
    214       1.3528      1.00000
    215       1.3629      1.00000
    216       1.3672      1.00000
    217       1.3781      1.00000
    218       1.3875      1.00000
    219       1.4020      1.00000
    220       1.4263      1.00000
    221       1.4346      1.00000
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    230       1.6225      1.00000
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    235       1.6795      1.00000
    236       1.6961      1.00000
    237       1.7066      1.00000
    238       1.7141      1.00000
    239       1.7275      1.00000
    240       1.7306      1.00000
    241       1.7506      1.00000
    242       1.7584      1.00000
    243       1.7704      1.00000
    244       1.7992      1.00000
    245       1.8198      1.00000
    246       1.8422      1.00000
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    248       1.8786      1.00000
    249       1.8851      1.00000
    250       1.9176      1.00000
    251       1.9583      1.00000
    252       1.9612      1.00000
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    254       1.9916      1.00000
    255       2.0103      1.00000
    256       2.0223      1.00000
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    261       2.1838      1.00000
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    268       2.4964      1.00000
    269       2.5046      1.00000
    270       2.5132      1.00000
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    273       2.5485      1.00000
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    275       2.7111      1.00000
    276       2.7186      1.00000
    277       2.7386      1.00000
    278       2.8608      1.00000
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    280       2.9674      1.00000
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    290       3.1261      1.00000
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    294       3.1809      1.00000
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    296       3.2200      1.00000
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    298       3.2372      1.00000
    299       3.2415      1.00000
    300       3.2734      1.00000
    301       3.2795      1.00000
    302       3.2868      1.00000
    303       3.2995      1.00000
    304       3.3101      1.00000
    305       3.3353      1.00000
    306       3.3399      1.00000
    307       3.3527      1.00000
    308       3.3624      1.00000
    309       3.3787      1.00000
    310       3.3858      1.00000
    311       3.4013      1.00000
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    314       3.4448      1.00000
    315       3.4510      1.00000
    316       3.4661      1.00000
    317       3.4761      1.00000
    318       3.4909      1.00000
    319       3.5102      1.00000
    320       3.5323      1.00000
    321       3.5643      1.00000
    322       3.5781      1.00000
    323       3.6136      1.00000
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    327       3.6679      1.00000
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    329       3.7109      1.00000
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    331       3.7567      1.00000
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    333       3.8082      1.00000
    334       3.8102      1.00000
    335       3.8324      1.00000
    336       3.8519      1.00000
    337       3.8547      1.00000
    338       3.8620      1.00000
    339       3.8766      1.00000
    340       3.8819      1.00000
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    342       3.8971      1.00000
    343       3.9048      1.00000
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    346       3.9361      1.00000
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    349       3.9617      1.00000
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    355       4.1079      1.00000
    356       4.1203      1.00000
    357       4.3027      1.00000
    358       4.3421      1.00000
    359       4.3863      1.00000
    360       4.3898      1.00000
    361       4.3985      1.00000
    362       4.4181      1.00000
    363       4.4308      1.00000
    364       4.4383      1.00000
    365       4.4493      1.00000
    366       4.4599      1.00000
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    368       4.4905      1.00000
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    382       8.4718      0.00000
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    387       8.5687      0.00000
    388       8.5708      0.00000
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    390       8.5823      0.00000
    391       8.5939      0.00000
    392       8.6249      0.00000
    393       8.6258      0.00000
    394       8.6325      0.00000
    395       8.6432      0.00000
    396       8.6461      0.00000
    397       8.6541      0.00000
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    400       8.6637      0.00000
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    415       8.7630      0.00000
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    420       8.7819      0.00000
    421       8.7841      0.00000
    422       8.7860      0.00000
    423       8.7880      0.00000
    424       8.7921      0.00000
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    450       8.9118      0.00000
    451       8.9286      0.00000
    452       8.9305      0.00000
    453       8.9422      0.00000
    454       8.9522      0.00000
    455       8.9550      0.00000
    456       8.9562      0.00000
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    459       8.9709      0.00000
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    461       8.9780      0.00000
    462       8.9820      0.00000
    463       8.9880      0.00000
    464       8.9905      0.00000
 Fermi energy:         7.9667210962

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5349      1.00000
      2     -30.4135      1.00000
      3     -30.3948      1.00000
      4     -30.3892      1.00000
      5     -30.3818      1.00000
      6     -30.3609      1.00000
      7     -30.3448      1.00000
      8     -30.3392      1.00000
      9     -30.3356      1.00000
     10     -30.3181      1.00000
     11     -30.3139      1.00000
     12     -30.3128      1.00000
     13     -30.2942      1.00000
     14     -30.2867      1.00000
     15     -30.2808      1.00000
     16     -30.2780      1.00000
     17     -30.2719      1.00000
     18     -30.2682      1.00000
     19     -30.2540      1.00000
     20     -30.2397      1.00000
     21     -30.2336      1.00000
     22     -30.2306      1.00000
     23     -30.2197      1.00000
     24     -30.2131      1.00000
     25     -30.1990      1.00000
     26     -30.1840      1.00000
     27     -30.1785      1.00000
     28     -30.1496      1.00000
     29     -30.1322      1.00000
     30     -30.0929      1.00000
     31     -28.4489      1.00000
     32     -28.0408      1.00000
     33     -16.1134      1.00000
     34     -16.0779      1.00000
     35     -16.0655      1.00000
     36     -15.7946      1.00000
     37     -15.7449      1.00000
     38     -15.7157      1.00000
     39     -15.7115      1.00000
     40     -15.5130      1.00000
     41     -15.3980      1.00000
     42     -15.3497      1.00000
     43     -15.3285      1.00000
     44     -15.3014      1.00000
     45     -15.2864      1.00000
     46     -15.2798      1.00000
     47     -15.2621      1.00000
     48     -15.2543      1.00000
     49     -15.2309      1.00000
     50     -15.2167      1.00000
     51     -15.2136      1.00000
     52     -15.1951      1.00000
     53     -15.1845      1.00000
     54     -15.1812      1.00000
     55     -15.1697      1.00000
     56     -15.1649      1.00000
     57     -15.1509      1.00000
     58     -15.1361      1.00000
     59     -15.1250      1.00000
     60     -15.0953      1.00000
     61     -15.0872      1.00000
     62     -15.0760      1.00000
     63     -15.0161      1.00000
     64     -15.0134      1.00000
     65     -14.9834      1.00000
     66     -14.9420      1.00000
     67     -14.9061      1.00000
     68     -14.8796      1.00000
     69     -14.6281      1.00000
     70     -14.4711      1.00000
     71     -14.4504      1.00000
     72     -14.4117      1.00000
     73     -14.4027      1.00000
     74     -14.3804      1.00000
     75     -14.3644      1.00000
     76     -14.3493      1.00000
     77     -14.3042      1.00000
     78     -14.2716      1.00000
     79     -14.2531      1.00000
     80     -14.2429      1.00000
     81     -13.9064      1.00000
     82     -13.2840      1.00000
     83     -13.2147      1.00000
     84     -13.2078      1.00000
     85     -13.1988      1.00000
     86     -13.1809      1.00000
     87     -13.1729      1.00000
     88     -13.1528      1.00000
     89     -12.9978      1.00000
     90     -12.9089      1.00000
     91     -12.8489      1.00000
     92     -12.8373      1.00000
     93     -12.8109      1.00000
     94     -12.7785      1.00000
     95     -12.4951      1.00000
     96     -12.0632      1.00000
     97     -12.0573      1.00000
     98     -12.0407      1.00000
     99     -12.0347      1.00000
    100     -12.0143      1.00000
    101     -11.9947      1.00000
    102     -11.9729      1.00000
    103     -11.9684      1.00000
    104     -11.9251      1.00000
    105     -11.9218      1.00000
    106     -11.8574      1.00000
    107     -11.8338      1.00000
    108     -11.7241      1.00000
    109     -11.7117      1.00000
    110     -11.6938      1.00000
    111     -11.6843      1.00000
    112     -11.6805      1.00000
    113     -11.6606      1.00000
    114     -11.6554      1.00000
    115     -11.6468      1.00000
    116     -11.6464      1.00000
    117     -11.6420      1.00000
    118     -11.6392      1.00000
    119     -11.6346      1.00000
    120     -11.6303      1.00000
    121     -11.6254      1.00000
    122     -11.6183      1.00000
    123     -11.6071      1.00000
    124     -11.5934      1.00000
    125     -11.5830      1.00000
    126     -11.5782      1.00000
    127     -11.5719      1.00000
    128     -11.5671      1.00000
    129     -11.5520      1.00000
    130     -11.5470      1.00000
    131     -11.5337      1.00000
    132     -11.5285      1.00000
    133     -11.5124      1.00000
    134     -11.4030      1.00000
    135     -11.3897      1.00000
    136     -11.3430      1.00000
    137     -11.3153      1.00000
    138     -11.0811      1.00000
    139     -11.0399      1.00000
    140     -11.0107      1.00000
    141     -10.8730      1.00000
    142     -10.7209      1.00000
    143     -10.3949      1.00000
    144     -10.0996      1.00000
    145     -10.0861      1.00000
    146     -10.0412      1.00000
    147     -10.0259      1.00000
    148     -10.0169      1.00000
    149      -9.9655      1.00000
    150      -9.9435      1.00000
    151      -9.9223      1.00000
    152      -9.9090      1.00000
    153      -9.8831      1.00000
    154      -9.8456      1.00000
    155      -9.6775      1.00000
    156      -9.6220      1.00000
    157      -9.5960      1.00000
    158      -9.5702      1.00000
    159      -9.5496      1.00000
    160      -9.5368      1.00000
    161      -9.5231      1.00000
    162      -9.5065      1.00000
    163      -9.4840      1.00000
    164      -9.4647      1.00000
    165      -9.4247      1.00000
    166      -9.4060      1.00000
    167      -9.3851      1.00000
    168      -9.3357      1.00000
    169      -9.3263      1.00000
    170      -9.3201      1.00000
    171      -9.2624      1.00000
    172      -9.2559      1.00000
    173      -9.2453      1.00000
    174      -9.2239      1.00000
    175      -9.2149      1.00000
    176      -9.1842      1.00000
    177      -9.1728      1.00000
    178      -9.1357      1.00000
    179      -9.0066      1.00000
    180      -8.9820      1.00000
    181      -8.9698      1.00000
    182      -8.8872      1.00000
    183      -8.8109      1.00000
    184      -8.7646      1.00000
    185      -8.5612      1.00000
    186      -8.4490      1.00000
    187      -8.4146      1.00000
    188      -8.3508      1.00000
    189      -7.7692      1.00000
    190      -7.6725      1.00000
    191      -7.6598      1.00000
    192       0.2489      1.00000
    193       0.2579      1.00000
    194       0.2606      1.00000
    195       0.2714      1.00000
    196       0.2790      1.00000
    197       0.2810      1.00000
    198       1.1309      1.00000
    199       1.1733      1.00000
    200       1.1813      1.00000
    201       1.1871      1.00000
    202       1.1974      1.00000
    203       1.2189      1.00000
    204       1.2208      1.00000
    205       1.2304      1.00000
    206       1.2408      1.00000
    207       1.2648      1.00000
    208       1.2725      1.00000
    209       1.2909      1.00000
    210       1.2978      1.00000
    211       1.3130      1.00000
    212       1.3352      1.00000
    213       1.3423      1.00000
    214       1.3523      1.00000
    215       1.3627      1.00000
    216       1.3674      1.00000
    217       1.3783      1.00000
    218       1.3875      1.00000
    219       1.4014      1.00000
    220       1.4263      1.00000
    221       1.4343      1.00000
    222       1.4533      1.00000
    223       1.4643      1.00000
    224       1.5445      1.00000
    225       1.5695      1.00000
    226       1.5834      1.00000
    227       1.5944      1.00000
    228       1.6024      1.00000
    229       1.6200      1.00000
    230       1.6227      1.00000
    231       1.6373      1.00000
    232       1.6449      1.00000
    233       1.6584      1.00000
    234       1.6627      1.00000
    235       1.6790      1.00000
    236       1.6949      1.00000
    237       1.7067      1.00000
    238       1.7153      1.00000
    239       1.7281      1.00000
    240       1.7308      1.00000
    241       1.7508      1.00000
    242       1.7584      1.00000
    243       1.7702      1.00000
    244       1.7991      1.00000
    245       1.8195      1.00000
    246       1.8419      1.00000
    247       1.8635      1.00000
    248       1.8784      1.00000
    249       1.8851      1.00000
    250       1.9182      1.00000
    251       1.9584      1.00000
    252       1.9607      1.00000
    253       1.9784      1.00000
    254       1.9920      1.00000
    255       2.0104      1.00000
    256       2.0221      1.00000
    257       2.0832      1.00000
    258       2.1096      1.00000
    259       2.1269      1.00000
    260       2.1452      1.00000
    261       2.1841      1.00000
    262       2.2074      1.00000
    263       2.2329      1.00000
    264       2.2455      1.00000
    265       2.2630      1.00000
    266       2.4689      1.00000
    267       2.4830      1.00000
    268       2.4962      1.00000
    269       2.5037      1.00000
    270       2.5132      1.00000
    271       2.5237      1.00000
    272       2.5319      1.00000
    273       2.5484      1.00000
    274       2.5663      1.00000
    275       2.7107      1.00000
    276       2.7170      1.00000
    277       2.7403      1.00000
    278       2.8603      1.00000
    279       2.8974      1.00000
    280       2.9674      1.00000
    281       2.9747      1.00000
    282       3.0035      1.00000
    283       3.0116      1.00000
    284       3.0226      1.00000
    285       3.0319      1.00000
    286       3.0621      1.00000
    287       3.0785      1.00000
    288       3.1058      1.00000
    289       3.1200      1.00000
    290       3.1268      1.00000
    291       3.1416      1.00000
    292       3.1506      1.00000
    293       3.1656      1.00000
    294       3.1808      1.00000
    295       3.2025      1.00000
    296       3.2202      1.00000
    297       3.2344      1.00000
    298       3.2375      1.00000
    299       3.2414      1.00000
    300       3.2739      1.00000
    301       3.2782      1.00000
    302       3.2865      1.00000
    303       3.2992      1.00000
    304       3.3099      1.00000
    305       3.3352      1.00000
    306       3.3413      1.00000
    307       3.3530      1.00000
    308       3.3608      1.00000
    309       3.3805      1.00000
    310       3.3851      1.00000
    311       3.4008      1.00000
    312       3.4103      1.00000
    313       3.4219      1.00000
    314       3.4440      1.00000
    315       3.4512      1.00000
    316       3.4658      1.00000
    317       3.4760      1.00000
    318       3.4916      1.00000
    319       3.5108      1.00000
    320       3.5301      1.00000
    321       3.5657      1.00000
    322       3.5807      1.00000
    323       3.6162      1.00000
    324       3.6252      1.00000
    325       3.6362      1.00000
    326       3.6553      1.00000
    327       3.6673      1.00000
    328       3.6801      1.00000
    329       3.7123      1.00000
    330       3.7331      1.00000
    331       3.7563      1.00000
    332       3.7794      1.00000
    333       3.8081      1.00000
    334       3.8106      1.00000
    335       3.8326      1.00000
    336       3.8512      1.00000
    337       3.8540      1.00000
    338       3.8626      1.00000
    339       3.8771      1.00000
    340       3.8803      1.00000
    341       3.8931      1.00000
    342       3.8969      1.00000
    343       3.9051      1.00000
    344       3.9139      1.00000
    345       3.9208      1.00000
    346       3.9355      1.00000
    347       3.9367      1.00000
    348       3.9488      1.00000
    349       3.9614      1.00000
    350       3.9893      1.00000
    351       4.0016      1.00000
    352       4.0089      1.00000
    353       4.0636      1.00000
    354       4.0865      1.00000
    355       4.1063      1.00000
    356       4.1217      1.00000
    357       4.3020      1.00000
    358       4.3438      1.00000
    359       4.3862      1.00000
    360       4.3903      1.00000
    361       4.3978      1.00000
    362       4.4178      1.00000
    363       4.4306      1.00000
    364       4.4343      1.00000
    365       4.4494      1.00000
    366       4.4606      1.00000
    367       4.4823      1.00000
    368       4.4909      1.00000
    369       4.6230      1.00000
    370       4.6250      1.00000
    371       4.6595      1.00000
    372       4.6932      1.00000
    373       4.7216      1.00000
    374       4.7303      1.00000
    375       4.7399      1.00000
    376       4.7512      1.00000
    377       4.7568      1.00000
    378       4.7699      1.00000
    379       4.7766      1.00000
    380       4.7785      1.00000
    381       7.7178      1.00000
    382       8.4694      0.00000
    383       8.4767      0.00000
    384       8.4909      0.00000
    385       8.5000      0.00000
    386       8.5527      0.00000
    387       8.5679      0.00000
    388       8.5721      0.00000
    389       8.5766      0.00000
    390       8.5835      0.00000
    391       8.5954      0.00000
    392       8.6253      0.00000
    393       8.6256      0.00000
    394       8.6316      0.00000
    395       8.6422      0.00000
    396       8.6456      0.00000
    397       8.6561      0.00000
    398       8.6580      0.00000
    399       8.6596      0.00000
    400       8.6628      0.00000
    401       8.6701      0.00000
    402       8.6756      0.00000
    403       8.6790      0.00000
    404       8.6859      0.00000
    405       8.6894      0.00000
    406       8.6941      0.00000
    407       8.6955      0.00000
    408       8.7075      0.00000
    409       8.7097      0.00000
    410       8.7206      0.00000
    411       8.7409      0.00000
    412       8.7477      0.00000
    413       8.7549      0.00000
    414       8.7580      0.00000
    415       8.7633      0.00000
    416       8.7682      0.00000
    417       8.7721      0.00000
    418       8.7742      0.00000
    419       8.7804      0.00000
    420       8.7810      0.00000
    421       8.7840      0.00000
    422       8.7862      0.00000
    423       8.7879      0.00000
    424       8.7913      0.00000
    425       8.7939      0.00000
    426       8.7960      0.00000
    427       8.8037      0.00000
    428       8.8074      0.00000
    429       8.8091      0.00000
    430       8.8148      0.00000
    431       8.8204      0.00000
    432       8.8253      0.00000
    433       8.8292      0.00000
    434       8.8355      0.00000
    435       8.8410      0.00000
    436       8.8414      0.00000
    437       8.8447      0.00000
    438       8.8485      0.00000
    439       8.8549      0.00000
    440       8.8656      0.00000
    441       8.8707      0.00000
    442       8.8746      0.00000
    443       8.8801      0.00000
    444       8.8831      0.00000
    445       8.8858      0.00000
    446       8.8937      0.00000
    447       8.8974      0.00000
    448       8.9062      0.00000
    449       8.9083      0.00000
    450       8.9123      0.00000
    451       8.9276      0.00000
    452       8.9302      0.00000
    453       8.9423      0.00000
    454       8.9517      0.00000
    455       8.9551      0.00000
    456       8.9566      0.00000
    457       8.9603      0.00000
    458       8.9672      0.00000
    459       8.9680      0.00000
    460       8.9760      0.00000
    461       8.9788      0.00000
    462       8.9804      0.00000
    463       8.9830      0.00000
    464       8.9919      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
 21.763 -16.337   0.004  -0.001   0.005  -0.003  -0.000  -0.004
-16.337   8.080  -0.002   0.001  -0.002   0.002  -0.000   0.002
  0.004  -0.002  10.600   0.003   0.002  -5.318  -0.002  -0.002
 -0.001   0.001   0.003  10.599   0.007  -0.002  -5.318  -0.006
  0.005  -0.002   0.002   0.007  10.600  -0.002  -0.006  -5.319
 -0.003   0.002  -5.318  -0.002  -0.002  14.045   0.002   0.001
 -0.000  -0.000  -0.002  -5.318  -0.006   0.002  14.044   0.005
 -0.004   0.002  -0.002  -0.006  -5.319   0.001   0.005  14.046
  0.001  -0.000   0.001   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  -0.001   0.000  -0.000   0.001
  0.004  -0.002   0.000   0.001  -0.001  -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  -0.002  -0.000  -0.002   0.002   0.000   0.001
 -0.003   0.001   0.001  -0.003  -0.000   0.000   0.001   0.000
  0.001  -0.000   0.001   0.000   0.001  -0.001   0.000  -0.001
 -0.008   0.003  -0.000  -0.002   0.001   0.000   0.002   0.000
 -0.000  -0.000   0.003   0.000  -0.003  -0.001   0.000   0.002
  0.000  -0.000   0.013   0.000  -0.002  -0.004  -0.000   0.001
 -0.001   0.001   0.000   0.000  -0.000   0.002   0.000   0.001
  0.000  -0.000   0.009  -0.001   0.001  -0.003   0.001  -0.000
 -0.001   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.002
  0.000  -0.000   0.001  -0.002   0.009  -0.000   0.003  -0.002
  0.000   0.000   0.002   0.001  -0.002  -0.001  -0.000   0.003
 -0.001   0.000  -0.001  -0.001  -0.011  -0.000   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.002  -0.004  -0.000   0.001
 -0.001   0.001   0.000   0.000  -0.000   0.002   0.000   0.001
  0.000  -0.000   0.009  -0.001   0.001  -0.002   0.001  -0.000
 -0.001   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.002
  0.000  -0.000   0.001  -0.002   0.008  -0.000   0.003  -0.002
  0.000   0.000   0.002   0.001  -0.002  -0.001  -0.000   0.003
 -0.001   0.000  -0.001  -0.001  -0.010  -0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.760 -16.334   0.004  -0.001   0.005  -0.003  -0.000  -0.004
-16.334   8.078  -0.002   0.001  -0.002   0.002  -0.000   0.002
  0.004  -0.002  10.598   0.002   0.002  -5.317  -0.002  -0.002
 -0.001   0.001   0.002  10.597   0.007  -0.002  -5.316  -0.006
  0.005  -0.002   0.002   0.007  10.596  -0.002  -0.006  -5.317
 -0.003   0.002  -5.317  -0.002  -0.002  14.044   0.002   0.001
 -0.000  -0.000  -0.002  -5.316  -0.006   0.002  14.043   0.005
 -0.004   0.002  -0.002  -0.006  -5.317   0.001   0.005  14.045
  0.001  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.001
  0.001  -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  -0.000   0.001
  0.004  -0.002   0.000   0.001  -0.001  -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  -0.002  -0.000  -0.002   0.002   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   0.000   0.001  -0.001   0.000  -0.001
 -0.008   0.003  -0.000  -0.002   0.001   0.000   0.002   0.000
  0.000  -0.000   0.003   0.000  -0.003  -0.001   0.000   0.002
  0.000  -0.000   0.013   0.001  -0.002  -0.004  -0.000   0.001
 -0.001   0.001   0.000   0.000  -0.000   0.002   0.001   0.000
 -0.000  -0.000   0.009  -0.001   0.000  -0.002   0.001  -0.000
 -0.001   0.000   0.001  -0.015   0.000  -0.000   0.004  -0.002
  0.000  -0.000   0.000  -0.002   0.008  -0.000   0.003  -0.002
  0.000   0.000   0.002   0.001  -0.002  -0.001  -0.001   0.003
 -0.001   0.000  -0.001  -0.001  -0.010  -0.000   0.000   0.002
  0.000  -0.000   0.013   0.001  -0.002  -0.004  -0.000   0.001
 -0.001   0.001   0.000   0.000  -0.000   0.002   0.001   0.000
 -0.000  -0.000   0.009  -0.001   0.000  -0.002   0.001  -0.000
 -0.001   0.000   0.001  -0.015   0.000  -0.000   0.004  -0.002
  0.000  -0.000   0.000  -0.002   0.008  -0.000   0.003  -0.002
  0.000   0.000   0.002   0.001  -0.002  -0.001  -0.001   0.003
 -0.001   0.000  -0.001  -0.001  -0.010  -0.000   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.308   0.001  -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
 -0.308   0.936   0.006  -0.000   0.005  -0.001  -0.001  -0.002   0.014   0.015  -0.003   0.056   0.000   0.003   0.003  -0.001
  0.001   0.006   2.059   0.000   0.000  -0.082  -0.000  -0.000   0.003   0.003  -0.000  -0.005  -0.003   0.000   0.000   0.000
 -0.000  -0.000   0.000   2.059   0.002  -0.000  -0.082  -0.002  -0.004   0.004  -0.003   0.003  -0.003  -0.000   0.000  -0.000
  0.000   0.005   0.000   0.002   2.060  -0.000  -0.002  -0.083   0.002  -0.003   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  -0.002  -0.002  -0.000   0.003   0.000  -0.000  -0.000  -0.000
 -0.000  -0.001  -0.000  -0.082  -0.002   0.000   0.018   0.001   0.002  -0.001   0.001  -0.002   0.001   0.000  -0.000   0.000
  0.000  -0.002  -0.000  -0.002  -0.083   0.000   0.001   0.018  -0.001   0.002   0.000  -0.001  -0.000  -0.000   0.000   0.000
 -0.000   0.014   0.003  -0.004   0.002  -0.002   0.002  -0.001   0.758   0.060   0.004   0.018  -0.024   0.148   0.013   0.001
  0.001   0.015   0.003   0.004  -0.003  -0.002  -0.001   0.002   0.060   0.757   0.007   0.017   0.006   0.013   0.147   0.001
  0.000  -0.003  -0.000  -0.003   0.000  -0.000   0.001   0.000   0.004   0.007   0.263  -0.004  -0.001   0.001   0.001   0.047
 -0.001   0.056  -0.005   0.003  -0.000   0.003  -0.002  -0.001   0.018   0.017  -0.004   0.758  -0.004   0.004   0.004  -0.001
 -0.001   0.000  -0.003  -0.003   0.001   0.000   0.001  -0.000  -0.024   0.006  -0.001  -0.004   0.267  -0.005   0.001  -0.000
  0.000   0.003   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.148   0.013   0.001   0.004  -0.005   0.031   0.003   0.000
  0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.013   0.147   0.001   0.004   0.001   0.003   0.031   0.000
 -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.001   0.047  -0.001  -0.000   0.000   0.000   0.008
  0.001   0.011  -0.000   0.000   0.000   0.001  -0.000  -0.000   0.004   0.004  -0.001   0.148  -0.001   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.005   0.001  -0.000  -0.001   0.048  -0.001   0.000  -0.000
  0.003   0.009   0.254   0.012  -0.022  -0.159  -0.008   0.011   0.027   0.008  -0.001   0.020  -0.004   0.006   0.002  -0.000
  0.001  -0.095   0.046   0.014   0.012  -0.050  -0.015  -0.016   0.068   0.075   0.019   0.039   0.097   0.015   0.017   0.004
 -0.001   0.023   0.183   0.003   0.007  -0.121  -0.009  -0.006   0.019   0.004   0.011  -0.018  -0.008   0.004   0.002   0.002
  0.001  -0.034   0.004  -0.313  -0.025   0.003   0.201   0.028   0.069  -0.023   0.016  -0.035   0.023   0.015  -0.004   0.003
  0.000   0.030   0.006   0.011   0.180  -0.006  -0.014  -0.121   0.017  -0.018   0.023  -0.002   0.004   0.003  -0.004   0.005
  0.005  -0.029   0.018   0.013  -0.003  -0.005  -0.002   0.001   0.084  -0.017   0.002   0.010   0.003   0.017  -0.004   0.000
 -0.001  -0.033  -0.031  -0.021  -0.229   0.021   0.022   0.156  -0.029   0.118   0.007  -0.048   0.026  -0.005   0.024   0.001
 -0.003  -0.011  -0.320  -0.014   0.027   0.181   0.009  -0.013  -0.030  -0.008   0.000  -0.024   0.007  -0.006  -0.002   0.000
 -0.001   0.101  -0.063  -0.019  -0.018   0.057   0.017   0.018  -0.072  -0.080  -0.021  -0.043  -0.109  -0.016  -0.018  -0.004
  0.001  -0.025  -0.233  -0.006  -0.009   0.138   0.010   0.007  -0.022  -0.003  -0.012   0.019   0.008  -0.004  -0.002  -0.003
 -0.001   0.036  -0.004   0.396   0.036  -0.003  -0.229  -0.032  -0.075   0.027  -0.017   0.039  -0.026  -0.016   0.005  -0.003
  0.000  -0.033  -0.008  -0.016  -0.229   0.007   0.016   0.138  -0.020   0.020  -0.025   0.002  -0.004  -0.003   0.004  -0.005
 -0.005   0.032  -0.020  -0.014   0.005   0.006   0.002  -0.002  -0.093   0.018  -0.003  -0.010  -0.001  -0.019   0.004  -0.000
  0.001   0.037   0.039   0.030   0.292  -0.024  -0.025  -0.178   0.033  -0.129  -0.008   0.053  -0.028   0.006  -0.026  -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   0.001  -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  -0.001   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  -0.001  -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  -0.001   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
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -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  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   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  -0.001  -0.001  -0.000  -0.001   0.001  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   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   0.001  -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   0.000  -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   0.001  -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  -0.000   0.000   0.000   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        2.031   5.846   0.940   0.782   9.598
    2        2.033   5.846   0.966   0.791   9.636
    3        2.033   5.846   0.955   0.790   9.623
    4        2.032   5.845   0.952   0.787   9.616
    5        2.030   5.844   0.931   0.775   9.580
    6        2.031   5.845   0.945   0.782   9.603
    7        2.033   5.847   0.952   0.786   9.617
    8        2.031   5.844   0.947   0.784   9.607
    9        2.071   5.808   0.774   1.160   9.813
   10        2.032   5.845   0.946   0.785   9.608
   11        2.030   5.843   0.931   0.777   9.580
   12        2.030   5.843   0.930   0.776   9.578
   13        2.032   5.847   0.953   0.785   9.616
   14        2.034   5.849   0.968   0.795   9.646
   15        2.032   5.845   0.946   0.787   9.610
   16        2.033   5.846   0.960   0.795   9.635
   17        2.071   5.816   0.768   1.153   9.808
   18        2.032   5.844   0.951   0.794   9.621
   19        2.032   5.847   0.953   0.785   9.617
   20        2.043   5.833   1.044   0.817   9.736
   21        2.042   5.835   1.024   0.817   9.718
   22        2.032   5.846   0.954   0.787   9.620
   23        2.032   5.846   0.949   0.786   9.612
   24        2.030   5.844   0.934   0.776   9.585
   25        2.033   5.848   0.961   0.790   9.632
   26        2.032   5.847   0.952   0.787   9.619
   27        2.030   5.843   0.942   0.778   9.593
   28        2.031   5.844   0.937   0.778   9.590
   29        2.032   5.847   0.950   0.785   9.614
   30        2.031   5.843   0.946   0.783   9.603
   31        2.032   5.846   0.948   0.782   9.608
   32        2.032   5.845   0.947   0.785   9.609
   33        1.575   3.500   0.000   0.000   5.075
   34        1.578   3.515   0.000   0.000   5.093
   35        1.577   3.508   0.000   0.000   5.085
   36        1.579   3.513   0.000   0.000   5.091
   37        1.578   3.518   0.000   0.000   5.096
   38        1.578   3.511   0.000   0.000   5.089
   39        1.578   3.508   0.000   0.000   5.086
   40        1.576   3.502   0.000   0.000   5.078
   41        1.576   3.501   0.000   0.000   5.077
   42        1.578   3.516   0.000   0.000   5.094
   43        1.576   3.507   0.000   0.000   5.084
   44        1.579   3.516   0.000   0.000   5.095
   45        1.576   3.502   0.000   0.000   5.078
   46        1.578   3.511   0.000   0.000   5.089
   47        1.577   3.500   0.000   0.000   5.077
   48        1.578   3.509   0.000   0.000   5.087
   49        1.578   3.508   0.000   0.000   5.085
   50        1.577   3.505   0.000   0.000   5.082
   51        1.577   3.506   0.000   0.000   5.083
   52        1.579   3.511   0.000   0.000   5.090
   53        1.577   3.506   0.000   0.000   5.083
   54        1.578   3.515   0.000   0.000   5.093
   55        1.578   3.512   0.000   0.000   5.089
   56        1.578   3.510   0.000   0.000   5.087
   57        1.578   3.508   0.000   0.000   5.086
   58        1.577   3.510   0.000   0.000   5.087
   59        1.575   3.504   0.000   0.000   5.079
   60        1.579   3.518   0.000   0.000   5.097
   61        1.576   3.504   0.000   0.000   5.080
   62        1.576   3.503   0.000   0.000   5.079
   63        1.578   3.511   0.000   0.000   5.089
   64        1.578   3.520   0.000   0.000   5.099
   65        1.578   3.508   0.000   0.000   5.086
   66        1.578   3.509   0.000   0.000   5.087
   67        1.578   3.508   0.000   0.000   5.086
   68        1.575   3.506   0.000   0.000   5.080
   69        1.577   3.511   0.000   0.000   5.088
   70        1.578   3.510   0.000   0.000   5.087
   71        1.574   3.493   0.000   0.000   5.066
   72        1.575   3.500   0.000   0.000   5.075
   73        1.578   3.511   0.000   0.000   5.089
   74        1.576   3.504   0.000   0.000   5.080
   75        1.577   3.504   0.000   0.000   5.081
   76        1.577   3.506   0.000   0.000   5.084
   77        1.577   3.521   0.000   0.000   5.098
   78        1.577   3.508   0.000   0.000   5.085
   79        1.576   3.507   0.000   0.000   5.083
   80        1.576   3.501   0.000   0.000   5.077
   81        1.578   3.508   0.000   0.000   5.086
   82        1.581   3.526   0.000   0.000   5.107
   83        1.575   3.485   0.000   0.000   5.060
   84        1.578   3.520   0.000   0.000   5.099
   85        1.577   3.510   0.000   0.000   5.087
   86        1.578   3.510   0.000   0.000   5.088
   87        1.578   3.510   0.000   0.000   5.088
   88        1.576   3.506   0.000   0.000   5.082
   89        1.577   3.507   0.000   0.000   5.085
   90        1.578   3.507   0.000   0.000   5.085
   91        1.577   3.503   0.000   0.000   5.080
   92        1.578   3.509   0.000   0.000   5.087
   93        1.578   3.504   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.504   0.000   0.000   5.081
--------------------------------------------------
tot        164.482 407.971  30.152  25.918 628.524



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.008   0.008
    2       -0.000  -0.000   0.000   0.006   0.006
    3       -0.000  -0.000   0.001   0.007   0.007
    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   0.001   0.001
    9       -0.003  -0.007   0.025   0.853   0.867
   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  -0.000  -0.005  -0.006
   15        0.000   0.000  -0.001  -0.007  -0.008
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.003   0.007  -0.023  -0.834  -0.848
   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  -0.010  -0.011
   21        0.000   0.000  -0.001  -0.005  -0.006
   22        0.000   0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000  -0.000   0.001   0.001
   25        0.000   0.000  -0.000   0.000   0.000
   26        0.000   0.000  -0.000  -0.008  -0.008
   27        0.000   0.000  -0.000  -0.002  -0.002
   28       -0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   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   0.000   0.000   0.000   0.000
   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  -0.000   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  -0.003   0.000   0.000  -0.003
   64       -0.001  -0.012   0.000   0.000  -0.013
   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  -0.003   0.000   0.000  -0.003
   72       -0.000  -0.005   0.000   0.000  -0.005
   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   0.005   0.000   0.000   0.005
   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   0.000   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  -0.000   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   0.002   0.003

    CHARGE:  cpu time      0.0752: real time      0.0758
    FORLOC:  cpu time      0.0147: real time      0.0147
    FORHF :  cpu time     58.0367: real time     58.0709
    FORNL :  cpu time      0.6499: real time      0.6499
    STRESS:  cpu time      1.9571: real time      1.9588
    FORCOR:  cpu time      0.2763: real time      0.2764
    FORHAR:  cpu time      0.0245: real time      0.0245
    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  -18356.17021-18348.18579-18360.57342    -7.61349     4.76592    34.81119
  Hartree  3575.03648  3596.84137  3590.05748    -9.95303     4.79589    19.24739
  E(xc)   -2770.46362 -2770.54709 -2770.56622     0.08340    -0.00493     0.06697
  Local   -1452.01971 -1482.46640 -1462.93889    19.85141    -9.90133   -55.01954
  n-local   722.75491   723.90936   724.29678    -1.61881     0.58894    -0.28831
  augment  -573.46667  -573.32130  -573.53939    -1.64766    -0.12622    -0.05406
  Kinetic 15517.35128 15516.03493 15515.02369     0.61801    -0.45406     1.40127
  Fock     -982.23964  -981.54234  -980.85687     2.61458     0.71371    -0.47932
  -------------------------------------------------------------------------------------
  Total      40.95491    40.89482    41.07526     2.33441     0.37792    -0.31441
  in kB      53.09484    53.01693    53.25086     3.02639     0.48995    -0.40761
  external pressure =       53.12 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
 -----------------------------------------------------------------------------------------------
   0.437E+01 -.275E+02 -.223E+02   -.441E+01 0.272E+02 0.225E+02   0.161E+00 0.102E+00 0.293E-01   -.392E-04 0.125E-04 0.391E-04
   0.227E+02 0.727E+01 -.285E+02   -.226E+02 -.729E+01 0.287E+02   0.112E+00 -.123E+00 0.294E-02   0.260E-03 -.140E-03 -.547E-04
   0.390E+02 -.335E+02 0.562E+00   -.389E+02 0.335E+02 -.682E+00   -.330E+00 0.165E+00 -.207E+00   0.200E-04 0.631E-04 0.140E-03
   -.122E+02 0.121E+00 0.311E+01   0.120E+02 0.629E+00 -.232E+01   0.335E-01 -.520E+00 -.596E+00   0.274E-04 0.995E-04 0.674E-05
   -.397E+02 -.313E+02 -.455E+02   0.396E+02 0.312E+02 0.462E+02   -.125E+00 0.126E+00 -.238E+00   -.281E-03 -.206E-03 -.696E-04
   0.440E+02 0.446E+02 -.364E+02   -.437E+02 -.443E+02 0.369E+02   -.146E+00 -.131E+00 -.469E+00   0.724E-04 0.885E-04 -.256E-03
   0.349E+01 -.512E+01 0.219E+01   -.401E+01 0.470E+01 -.183E+01   0.365E+00 0.255E+00 -.350E+00   0.112E-03 0.120E-03 -.151E-04
   -.360E+02 -.401E+02 -.367E+02   0.364E+02 0.407E+02 0.359E+02   -.275E+00 -.380E+00 0.607E+00   0.180E-04 0.394E-03 0.308E-03
   0.121E+03 -.100E+03 -.121E+03   -.122E+03 0.101E+03 0.122E+03   -.236E+00 -.456E+00 0.283E+00   -.397E-03 -.168E-02 0.144E-02
   0.487E+02 0.442E+02 -.439E+02   -.485E+02 -.444E+02 0.430E+02   -.139E+00 -.466E-02 0.459E+00   0.397E-03 -.137E-04 0.103E-03
   0.435E+02 -.411E+02 0.300E+02   -.429E+02 0.416E+02 -.304E+02   -.586E+00 -.211E+00 0.449E+00   -.221E-03 0.310E-03 -.129E-03
   0.494E+02 -.426E+02 0.366E+02   -.494E+02 0.420E+02 -.364E+02   -.204E-02 0.516E+00 0.816E-01   0.140E-03 -.186E-03 0.346E-04
   0.119E+02 -.558E+01 0.917E+00   -.121E+02 0.606E+01 -.734E+00   0.103E+00 -.267E+00 0.457E-01   0.768E-04 0.527E-04 -.118E-03
   -.229E+02 0.100E+02 -.117E+02   0.229E+02 -.100E+02 0.119E+02   -.840E-01 -.557E-01 -.150E+00   0.144E-04 -.109E-03 0.208E-04
   -.115E+02 0.141E+02 -.282E+01   0.115E+02 -.143E+02 0.304E+01   0.712E-01 0.563E-01 -.472E+00   -.138E-03 0.201E-03 -.129E-03
   -.305E+02 -.257E+02 -.260E+02   0.306E+02 0.258E+02 0.256E+02   -.290E+00 -.331E-01 0.290E+00   0.289E-03 0.887E-05 0.300E-03
   -.128E+03 0.121E+03 -.919E+02   0.128E+03 -.122E+03 0.929E+02   0.237E+00 -.214E+00 -.485E+00   -.172E-02 -.951E-03 0.506E-03
   0.344E+02 0.302E+02 -.390E+02   -.344E+02 -.301E+02 0.380E+02   0.201E-01 -.513E-02 0.803E+00   0.143E-03 0.450E-03 0.577E-04
   -.228E+02 -.116E+02 0.263E+01   0.226E+02 0.112E+02 -.263E+01   0.298E+00 0.289E+00 -.211E-01   0.165E-03 0.218E-03 -.149E-04
   -.144E+03 -.109E+03 0.128E+03   0.142E+03 0.108E+03 -.126E+03   0.176E+01 0.107E+01 -.132E+01   0.228E-03 0.196E-03 -.552E-03
   0.107E+03 0.125E+03 0.119E+03   -.106E+03 -.123E+03 -.118E+03   -.820E+00 -.164E+01 -.106E+01   0.190E-04 -.227E-03 0.524E-03
   0.982E+01 0.232E+02 -.104E+02   -.988E+01 -.228E+02 0.994E+01   0.282E-01 -.473E+00 0.402E+00   0.144E-03 0.140E-03 0.204E-04
   -.102E+02 -.595E+01 0.145E+02   0.103E+02 0.540E+01 -.144E+02   -.170E+00 0.197E+00 -.113E+00   -.659E-04 0.191E-03 -.246E-03
   0.307E+02 -.286E+02 0.461E+02   -.300E+02 0.281E+02 -.459E+02   -.270E+00 0.379E+00 -.245E+00   -.193E-03 -.135E-03 -.330E-03
   0.157E+02 -.133E+01 0.225E+02   -.153E+02 0.111E+01 -.222E+02   -.116E+00 0.283E+00 -.210E+00   0.149E-03 -.425E-04 -.962E-04
   -.223E+02 0.918E+01 -.130E+02   0.225E+02 -.964E+01 0.127E+02   -.241E-01 0.297E+00 0.168E+00   -.642E-04 0.497E-04 0.131E-03
   -.353E+02 0.328E+02 0.259E+02   0.352E+02 -.324E+02 -.259E+02   0.147E+00 -.368E+00 0.472E-01   0.195E-03 -.282E-03 -.912E-04
   -.373E+02 0.404E+02 0.177E+02   0.370E+02 -.402E+02 -.179E+02   0.333E+00 -.431E+00 0.278E+00   -.231E-03 0.200E-03 0.143E-03
   -.162E+02 -.955E+00 0.192E+02   0.157E+02 0.134E+01 -.186E+02   0.253E+00 -.300E+00 -.480E+00   0.169E-03 -.667E-04 -.228E-03
   -.378E+02 0.225E+02 0.465E+02   0.375E+02 -.221E+02 -.460E+02   0.311E+00 -.419E-01 -.661E+00   -.149E-03 -.202E-03 -.255E-03
   0.129E+02 0.120E+02 0.212E+02   -.133E+02 -.121E+02 -.207E+02   0.213E+00 -.172E+00 -.367E+00   -.204E-04 0.147E-03 -.862E-04
   -.603E+01 0.803E+01 0.131E+02   0.629E+01 -.814E+01 -.129E+02   -.125E+00 -.129E+00 -.322E+00   0.253E-04 0.657E-04 -.113E-03
   0.390E+01 0.690E+01 -.191E+01   -.338E+01 -.769E+01 0.141E+01   -.753E+00 0.679E+00 0.601E+00   0.213E-03 -.632E-04 0.344E-04
   -.356E+02 0.240E+02 0.879E+01   0.366E+02 -.237E+02 -.976E+01   -.105E+01 0.889E-02 0.895E+00   -.198E-03 -.217E-03 0.656E-04
   -.348E+02 -.547E+01 0.282E+02   0.358E+02 0.582E+01 -.290E+02   -.908E+00 -.522E+00 0.759E+00   0.631E-04 -.141E-03 -.170E-03
   0.302E+02 0.303E+02 -.191E+01   -.300E+02 -.298E+02 0.219E+01   -.131E+00 -.390E+00 -.685E-01   0.173E-03 0.111E-03 0.793E-04
   0.600E+00 0.542E+01 -.494E+01   -.665E+00 -.630E+01 0.524E+01   0.133E+00 0.605E+00 -.566E-01   0.423E-04 0.780E-04 0.293E-04
   -.375E+02 -.245E+02 0.101E+02   0.375E+02 0.247E+02 -.109E+02   0.226E+00 -.412E+00 0.976E+00   0.126E-03 0.160E-03 0.912E-04
   0.209E+02 0.168E+02 0.315E+02   -.197E+02 -.179E+02 -.316E+02   -.107E+01 0.812E+00 0.574E-01   -.265E-04 -.109E-03 -.155E-04
   0.332E+01 -.451E+00 0.219E+01   -.366E+01 0.717E+00 -.116E+01   0.233E+00 -.279E-01 -.107E+01   0.721E-04 -.548E-05 -.311E-04
   -.114E+02 -.238E+01 0.815E+01   0.113E+02 0.254E+01 -.834E+01   0.272E+00 -.223E+00 0.117E+00   0.354E-06 0.110E-03 -.482E-04
   -.742E+01 -.322E+01 -.826E+00   0.839E+01 0.443E+01 0.932E+00   -.722E+00 -.108E+01 -.261E+00   0.920E-04 -.378E-04 -.526E-04
   -.119E+02 -.289E+01 0.124E+01   0.116E+02 0.362E+01 -.105E+01   0.518E+00 -.604E+00 -.308E+00   -.557E-04 -.198E-04 -.794E-04
   -.480E+02 -.122E+02 -.258E+02   0.490E+02 0.138E+02 0.254E+02   -.865E+00 -.135E+01 0.309E+00   -.124E-03 -.902E-04 0.185E-03
   -.544E+01 -.192E+01 0.410E+01   0.559E+01 0.176E+01 -.450E+01   -.983E-02 0.403E+00 0.318E+00   -.213E-04 0.281E-03 0.643E-04
   0.421E+02 -.374E+02 0.112E+02   -.431E+02 0.384E+02 -.114E+02   0.891E+00 -.721E+00 0.563E-01   -.181E-03 -.519E-04 0.639E-05
   0.684E+01 0.216E+02 0.310E+02   -.742E+01 -.215E+02 -.321E+02   0.561E+00 0.342E-01 0.798E+00   -.850E-04 -.234E-04 0.296E-04
   0.105E+02 0.572E+01 0.106E+01   -.103E+02 -.638E+01 -.400E+00   -.214E+00 0.534E+00 -.580E+00   0.515E-05 0.873E-04 -.329E-04
   -.485E+01 -.856E+01 -.383E+01   0.566E+01 0.861E+01 0.532E+01   -.641E+00 -.184E+00 -.112E+01   0.996E-04 0.674E-05 -.533E-04
   -.802E+01 0.205E+01 -.719E+01   0.901E+01 -.206E+01 0.831E+01   -.840E+00 -.131E+00 -.761E+00   -.984E-04 -.647E-04 -.189E-03
   0.107E+02 0.831E+01 -.902E+00   -.106E+02 -.886E+01 0.173E+01   -.135E+00 0.481E+00 -.801E+00   0.464E-04 0.364E-04 -.540E-04
   0.975E+01 -.752E+01 -.338E+01   -.112E+02 0.860E+01 0.388E+01   0.119E+01 -.920E+00 -.335E+00   0.328E-04 0.455E-04 -.329E-04
   -.628E+01 -.589E+01 -.163E-01   0.565E+01 0.604E+01 -.149E+00   0.626E+00 -.260E+00 0.317E+00   -.117E-04 0.659E-05 -.884E-04
   0.405E+02 0.179E+02 -.447E+02   -.413E+02 -.185E+02 0.459E+02   0.427E+00 0.347E+00 -.104E+01   0.268E-03 -.399E-05 -.397E-04
   0.231E+01 0.654E+01 -.978E+01   -.241E+01 -.696E+01 0.970E+01   -.140E-01 0.359E+00 0.298E+00   0.677E-04 -.136E-05 0.352E-04
   0.118E+01 -.122E+02 -.130E+01   -.281E+01 0.133E+02 0.669E+00   0.138E+01 -.703E+00 0.594E+00   -.523E-04 0.125E-03 0.452E-04
   -.186E+02 -.198E+02 0.415E+02   0.200E+02 0.194E+02 -.435E+02   -.118E+01 0.264E+00 0.173E+01   -.111E-03 0.830E-04 -.198E-03
   0.140E+02 0.216E+01 -.102E+01   -.155E+02 -.264E+01 0.154E+01   0.126E+01 0.440E+00 -.501E+00   -.256E-04 0.922E-04 -.667E-04
   0.139E+02 -.497E+00 -.374E+01   -.140E+02 -.171E+00 0.381E+01   -.170E+00 0.518E+00 -.408E-01   0.159E-04 -.594E-04 -.879E-04
   0.142E+02 0.439E+02 -.312E+02   -.154E+02 -.456E+02 0.308E+02   0.108E+01 0.176E+01 0.543E-01   -.146E-04 0.142E-03 -.145E-03
   0.217E+02 -.310E+01 -.157E+02   -.228E+02 0.276E+01 0.162E+02   0.751E+00 0.119E+00 -.261E+00   0.273E-04 0.102E-03 0.448E-04
   0.336E+01 -.853E+01 -.163E+02   -.286E+01 0.840E+01 0.171E+02   -.276E+00 0.812E-02 -.407E+00   0.850E-04 -.223E-04 0.659E-04
   -.152E+02 -.433E+02 -.282E+02   0.162E+02 0.446E+02 0.278E+02   -.658E+00 -.102E+01 -.483E-01   -.672E-04 -.131E-03 0.265E-03
   0.924E+01 -.142E+02 -.180E+02   -.728E+01 0.134E+02 0.173E+02   -.150E+01 0.560E+00 0.400E+00   0.399E-05 -.198E-03 0.144E-03
   0.106E+02 0.187E+02 -.132E+02   -.114E+02 -.200E+02 0.128E+02   0.553E+00 0.945E+00 0.292E+00   0.142E-03 -.419E-04 0.722E-04
   0.123E+02 -.169E+02 -.682E+00   -.127E+02 0.168E+02 0.123E+01   -.867E-01 -.170E+00 -.205E+00   0.111E-03 0.307E-05 0.457E-04
   -.306E+02 -.131E+02 -.224E+02   0.321E+02 0.134E+02 0.236E+02   -.106E+01 -.128E+00 -.926E+00   -.468E-05 0.326E-04 0.118E-03
   0.363E+01 0.716E+00 -.835E+02   -.442E+01 -.207E-01 0.848E+02   0.632E+00 -.628E+00 -.128E+01   -.157E-03 0.160E-04 -.309E-03
   0.163E+02 0.145E+02 -.155E+02   -.158E+02 -.149E+02 0.151E+02   -.553E+00 0.364E+00 0.734E+00   0.115E-03 0.910E-04 -.328E-04
   -.434E+01 0.115E+01 0.184E+00   0.458E+01 -.176E+01 -.476E+00   -.179E+00 0.355E+00 0.304E+00   0.197E-04 0.582E-04 0.385E-04
   -.987E+01 -.853E+02 0.174E+02   0.100E+02 0.863E+02 -.182E+02   -.236E+00 -.595E+00 0.631E+00   -.108E-03 0.431E-03 -.589E-04
   0.825E+02 -.467E+01 0.893E+01   -.830E+02 0.575E+01 -.963E+01   0.558E+00 -.452E+00 0.975E+00   0.147E-03 -.278E-03 0.258E-03
   -.179E+01 0.199E+02 -.452E+01   0.210E+01 -.207E+02 0.446E+01   -.239E+00 0.618E+00 0.193E+00   0.105E-03 -.178E-04 0.252E-04
   0.263E+02 -.237E+02 0.198E+02   -.267E+02 0.243E+02 -.203E+02   0.156E+00 -.342E+00 0.376E+00   -.535E-04 -.101E-04 -.757E-04
   0.550E+01 0.481E+01 0.284E+02   -.598E+01 -.518E+01 -.297E+02   0.578E+00 0.198E+00 0.866E+00   0.121E-03 -.622E-04 -.511E-04
   0.333E+01 -.864E+00 -.100E+02   -.384E+01 0.793E+00 0.115E+02   0.477E+00 0.151E+00 -.115E+01   0.692E-04 -.931E-05 -.533E-04
   -.270E+02 0.170E+02 -.161E+02   0.270E+02 -.168E+02 0.158E+02   0.243E+00 -.709E-01 0.257E+00   -.197E-03 -.801E-04 0.363E-04
   -.654E+01 -.115E+02 -.151E+02   0.708E+01 0.126E+02 0.152E+02   -.602E+00 -.886E+00 -.115E+00   0.153E-05 0.177E-03 0.471E-04
   -.695E+02 -.120E+02 0.782E+01   0.684E+02 0.132E+02 -.811E+01   0.106E+01 -.115E+01 0.330E+00   0.394E-03 -.205E-03 -.831E-04
   0.794E+01 0.640E+02 0.230E+02   -.928E+01 -.628E+02 -.246E+02   0.144E+01 -.997E+00 0.123E+01   -.193E-03 0.321E-03 0.390E-03
   0.214E+02 -.203E+02 0.131E+02   -.213E+02 0.219E+02 -.144E+02   -.196E+00 -.888E+00 0.118E+01   0.150E-04 0.156E-03 0.199E-04
   0.294E+01 0.113E+02 -.110E+02   -.571E+01 -.145E+02 0.144E+02   0.223E+01 0.252E+01 -.276E+01   0.764E-04 0.849E-04 -.140E-03
   -.513E+00 -.285E+01 0.698E+02   -.183E+00 0.383E+01 -.685E+02   0.815E+00 -.973E+00 -.127E+01   -.161E-03 -.242E-03 -.198E-03
   0.441E+01 -.762E+01 0.306E+01   -.295E+01 0.996E+01 -.122E+01   -.119E+01 -.178E+01 -.155E+01   0.524E-04 0.272E-04 0.202E-04
   -.534E+01 0.106E+02 0.450E+00   0.616E+01 -.115E+02 -.588E-01   -.736E+00 0.540E+00 -.387E+00   0.512E-04 0.621E-04 -.360E-04
   -.674E+01 -.123E+02 -.282E+01   0.707E+01 0.122E+02 0.241E+01   -.261E+00 0.164E-01 0.248E+00   -.778E-04 -.494E-04 -.110E-03
   0.265E+02 0.732E+01 -.134E+00   -.270E+02 -.756E+01 0.232E-01   0.308E+00 0.702E-01 0.179E+00   0.423E-04 -.270E-04 -.123E-03
   -.190E+01 -.174E+01 0.752E+01   0.210E+01 0.169E+01 -.783E+01   -.202E+00 0.356E+00 0.285E+00   0.488E-04 0.501E-05 -.348E-04
   -.168E+02 -.139E+01 -.209E+01   0.168E+02 0.151E+01 0.214E+01   -.803E-01 0.363E-01 -.836E-01   -.268E-04 0.151E-03 0.713E-04
   -.172E+02 0.204E+02 0.136E+02   0.169E+02 -.213E+02 -.136E+02   0.310E+00 0.611E+00 -.571E-01   -.311E-04 -.459E-04 -.424E-04
   -.278E+01 -.316E+01 0.115E+02   0.313E+01 0.325E+01 -.113E+02   -.199E+00 0.839E-01 -.228E+00   -.525E-04 0.142E-03 -.391E-04
   -.198E+02 0.101E+02 -.333E+01   0.198E+02 -.111E+02 0.383E+01   0.186E+00 0.719E+00 -.617E+00   -.386E-04 -.653E-04 -.807E-04
   0.387E+01 0.115E+02 0.106E+02   -.378E+01 -.114E+02 -.121E+02   -.211E+00 -.256E-01 0.105E+01   -.351E-04 0.180E-04 -.117E-03
   0.360E+01 -.954E+01 0.566E+00   -.311E+01 0.100E+02 -.384E+00   -.656E+00 -.348E+00 -.211E+00   0.200E-04 0.522E-04 -.317E-04
   -.128E+02 0.687E+01 -.567E+01   0.134E+02 -.796E+01 0.618E+01   -.615E+00 0.985E+00 -.343E+00   -.251E-04 0.786E-04 -.672E-04
 -----------------------------------------------------------------------------------------------
   -.171E+01 0.451E+01 0.835E+01   0.334E-12 -.287E-12 -.753E-12   0.136E+01 -.371E+01 -.524E+01   -.127E-03 -.237E-03 0.250E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38489      0.03925     -0.02056         0.183466     -0.122931      0.256047
      8.03622      2.75328     -0.05657         0.210766     -0.187372      0.177190
      8.09961      0.03201      2.63554        -0.264677      0.146803     -0.411778
      0.02146      0.06027     10.67916        -0.159570      0.068051     -0.012136
      2.69756      2.70647     -0.02360        -0.299324      0.104336      0.360195
      5.37844      5.39006      0.01398         0.067952      0.201612     -0.049512
      8.07880      8.10595     10.71183        -0.035657     -0.089680     -0.094773
      2.69549     -0.01359      2.67818        -0.006133      0.089087      0.003360
      5.41976      2.64569      2.61594        -0.178530     -0.296234      0.035818
      8.07412      5.41690      2.66488         0.059109     -0.209347     -0.289801
      5.39083     10.70003      5.33393        -0.199662      0.234940      0.189120
      8.04864      2.70716      5.29624        -0.017269      0.167534      0.227036
      8.06140      0.05807      7.98129        -0.089696      0.144020      0.251461
      0.00322      5.42060      0.01461        -0.139894     -0.046669     -0.039021
      2.71127      8.07147      0.06712         0.060153     -0.076137     -0.389649
      0.04535      2.72878      2.62446        -0.288305      0.023662     -0.074016
      2.63213      5.41213      2.69825        -0.004165     -0.002335     -0.527735
      5.39482      8.02111      2.65898         0.066077      0.144121      0.067624
     -0.02029      0.05387      5.31372         0.183147     -0.049791     -0.029510
      2.57729      2.62097      5.43433         0.385827      0.210828     -0.266627
      5.44297      5.46874      5.44649        -0.083106     -0.100148      0.228819
      8.06988      8.09910      5.33929        -0.009509     -0.216112      0.105062
      2.70761      0.04911      8.05992        -0.186256     -0.323028      0.001810
      5.35390      2.71641      8.00266         0.302292      0.011843     -0.047561
      8.03822      5.40333      8.05387         0.264442      0.155555      0.054422
     -0.00006      8.09328      2.67717         0.193525     -0.076528     -0.106118
     -0.00815      5.44020      5.37861         0.067163     -0.164372      0.098695
      2.66325      8.08614      5.39940         0.100159     -0.318879      0.159902
     -0.02872      2.77421      8.03609        -0.128667      0.009407      0.010966
      2.64726      5.42527      8.09925         0.150341      0.304864     -0.389189
      5.38215      8.10902      8.09556        -0.157006     -0.321875     -0.058705
      0.00760      8.13016      8.07061         0.105448     -0.296832     -0.214621
      9.44781      4.10901      4.02124        -0.351427     -0.013843      0.202150
      1.29767      6.74015      4.09361        -0.258589      0.310959      0.060765
      1.30585      4.13473      6.73670        -0.064946     -0.260844      0.143876
      6.71635      6.66134      3.97835         0.048538      0.104349      0.204036
      9.39028      9.48694      3.97095         0.096125     -0.197453      0.241129
      1.33717      1.33882      3.94710         0.203599     -0.192827      0.291509
      6.69692      4.05728      6.69846        -0.016880     -0.109433      0.007008
      9.40515      6.75789      6.70808        -0.074237      0.239826     -0.198638
      1.30381      9.51053      6.71979         0.216965     -0.098540     -0.068439
      9.35157      4.05250      9.41672         0.143976     -0.026878     -0.194208
      1.33610      6.77995      9.43511         0.206833      0.038118     -0.158293
      1.33489      3.97490      1.30650         0.077950      0.045890     -0.124496
      4.01915      9.31003      4.01954         0.153900      0.306365     -0.021957
      6.80777      1.19714      4.06190        -0.012223      0.233106     -0.190515
      4.04321      6.72905      6.87552         0.065919      0.105632     -0.255380
      6.69738      9.41357      6.68532         0.024622     -0.043656     -0.020240
      9.37910      1.43739      6.56697         0.077249     -0.160871      0.210245
      3.99223      4.06832      9.26274         0.041255     -0.158407      0.245037
      6.72011      6.76920      9.37279        -0.088501      0.010569     -0.089034
      9.43679      9.42465      9.33987        -0.045799      0.022567      0.117625
      1.36410      1.44114      9.30355         0.091554     -0.148973      0.202418
      6.81995      4.14239      1.26268        -0.249956     -0.239917      0.083052
      9.40297      6.80714      1.31394        -0.109947     -0.009435      0.260003
      1.39597      9.36393      1.35021        -0.052754      0.295372      0.045738
      4.00528      1.35948      6.77326         0.046822     -0.102653     -0.028521
      4.08330      9.44334      9.39710        -0.124383      0.028591     -0.048622
      6.74242      1.41613      9.33680        -0.292121     -0.078949      0.010023
      4.08505      6.71841      1.42705         0.025635      0.350896     -0.289729
      6.77747      9.46150      1.30383        -0.201216     -0.209096      0.160072
      9.34681      1.43324      1.18408         0.186222     -0.115946      0.412326
      3.90695      1.26022      1.36327         0.271925      0.183987     -0.473381
      6.67902      1.39033      1.29575         0.249687     -0.248721     -0.238490
      9.45105      4.14245      1.37343        -0.217486     -0.258867     -0.104051
      9.46268      1.43531      3.88405        -0.461784     -0.210308      0.309367
      1.27261      1.31310      1.26526         0.343611      0.099310      0.137761
      4.05815      4.01552      1.31963        -0.068660     -0.018146     -0.179078
      6.75124      6.77130      1.27703        -0.164200      0.021389      0.381571
      9.44958      9.49005      1.29918         0.039004     -0.208835      0.057047
      4.03529      1.34704      4.11862        -0.150006      0.310592     -0.132099
      6.63624      3.97305      4.01108         0.083883      0.577780      0.446306
      9.37313      6.80128      3.99680         0.043461     -0.072613      0.161968
      6.70776      1.35248      6.67958        -0.205586      0.190137     -0.046722
      9.34709      4.09882      6.73859         0.184977     -0.149261     -0.282676
      9.41550      1.36241      9.25169         0.051383      0.105276      0.127508
      1.30709      6.72308      1.36485         0.220383      0.164297     -0.034030
      4.10241      9.37342      1.34419        -0.161788      0.037519     -0.024173
      1.44303      3.98653      4.07536         0.036243     -0.105056      0.098626
      4.01143      6.57171      4.19585         0.339702      0.070425     -0.195484
      6.73506      9.26435      4.00004        -0.186890      0.626848      0.013225
      1.32016      1.44254      6.65177        -0.214356     -0.342120      0.269067
      3.97880      4.05554      6.46267         0.242623     -0.139520     -0.144327
      6.72038      6.73164      6.68225         0.088677      0.300887      0.053840
      9.37787      9.48087      6.65889        -0.016884     -0.215394     -0.059280
      4.05557      1.40121      9.42811         0.029063     -0.047354     -0.116777
      6.67713      4.09321      9.33886        -0.173683     -0.171214      0.096361
      9.39716      6.70694      9.37783        -0.028225      0.359430      0.011662
      1.34667      9.39028      4.04193        -0.088531      0.174166     -0.042990
      1.33510      6.83017      6.76154         0.119153     -0.264224     -0.101789
      4.00415      9.39551      6.70864         0.127208      0.201022     -0.006629
      1.29428      4.11360      9.40958         0.277983     -0.199226     -0.207119
      4.04147      6.74500      9.52391        -0.148874      0.036258     -0.281417
      6.77571      9.44695      9.36591        -0.268200      0.100098     -0.057878
      1.40772      9.45678      9.39007        -0.110441      0.048528      0.128367
 -----------------------------------------------------------------------------------
    total drift:                               -0.007413     -0.008658      0.059584


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1020.30139573 eV

  energy  without entropy=    -1020.30139573  energy(sigma->0) =    -1020.30139573

 d Force = 0.6526474E+00[ 0.206E+00, 0.110E+01]  d Energy = 0.6544961E+00-0.185E-02
 d Force = 0.2581343E+02[ 0.190E+02, 0.327E+02]  d Ewald  = 0.2582688E+02-0.134E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9594: real time      3.9616


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.654496  1 .order   -0.652647   -1.099777   -0.205518
  (g-gl).g = 0.115E+01      g.g   = 0.126E+01  gl.gl    = 0.362E+01
 g(Force)  = 0.126E+01   g(Stress)= 0.000E+00 ortho     = 0.289E-03
 gamma     =   0.31609
 trial     =   0.87478
 opt step  =   1.07281  (harmonic =   1.07583) maximal distance =0.07137853
 next E    = -1020.324679   (d E  =  -0.67778)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0278: real time      0.0816
    FEWALD:  cpu time      0.0042: real time      0.0042

 real space projection operators:
  total allocation   :      64577.69 KBytes
  max/ min on nodes  :       4806.69       3679.31

    ORTHCH:  cpu time      0.2129: real time      0.2136
     LOOP+:  cpu time   1287.9600: real time   1289.3145


--------------------------------------- Ionic step       18  -------------------------------------------




--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2669: real time      0.2669
    SETDIJ:  cpu time      3.7072: real time      3.7092
     EDDAV:  cpu time     25.9007: real time     25.9176
       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     29.9534: real time     29.9723

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.2474706E+00  (-0.1539200E+01)
 number of electron     762.0000005 magnetization       0.0000000
 augmentation part      -16.3102085 magnetization       0.0030331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10758.12920521
  -exchange      EXHF   =      2069.79866733
  -V(xc)+E(xc)   XCENC  =      1528.56466674
  PAW double counting   =     61145.47549528   -60537.31956804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.09096320
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.05391974 eV

  energy without entropy =    -1020.05391974  energy(sigma->0) =    -1020.05391974
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2897: real time      0.2958
    SETDIJ:  cpu time      3.7203: real time      3.7218
     EDDAV:  cpu time     27.4201: real time     27.4389
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0760: real time      0.0760
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5083: real time     31.5346

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.2515368E+00  (-0.1211487E+00)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2996494 magnetization       0.0040523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.61530644
  -exchange      EXHF   =      2069.80556169
  -V(xc)+E(xc)   XCENC  =      1528.54942363
  PAW double counting   =     61147.56381778   -60539.38007936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.87586117
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.30545652 eV

  energy without entropy =    -1020.30545652  energy(sigma->0) =    -1020.30545652
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2941
    SETDIJ:  cpu time      3.7150: real time      3.7169
     EDDAV:  cpu time     27.7637: real time     27.7840
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8361: real time     31.8748

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.2011821E-01  (-0.1209618E-01)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2908276 magnetization       0.0046184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.75873063
  -exchange      EXHF   =      2069.86806865
  -V(xc)+E(xc)   XCENC  =      1528.56423632
  PAW double counting   =     61145.42406465   -60537.24380923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.82639184
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32557473 eV

  energy without entropy =    -1020.32557473  energy(sigma->0) =    -1020.32557473
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2839: real time      0.2953
    SETDIJ:  cpu time      3.7179: real time      3.7197
     EDDAV:  cpu time     28.1096: real time     28.1298
       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     32.1907: real time     32.2242

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.1185398E-02  (-0.2619299E-02)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2913922 magnetization       0.0043837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.80703168
  -exchange      EXHF   =      2069.81423276
  -V(xc)+E(xc)   XCENC  =      1528.56289520
  PAW double counting   =     61143.15016270   -60534.99020805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.70142761
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32438933 eV

  energy without entropy =    -1020.32438933  energy(sigma->0) =    -1020.32438933
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2834: real time      0.2942
    SETDIJ:  cpu time      3.7468: real time      3.7488
     EDDAV:  cpu time     27.8363: real time     27.8568
       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     31.9451: real time     31.9784

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.4490165E-03  (-0.1130031E-02)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2930878 magnetization       0.0039262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.84638018
  -exchange      EXHF   =      2069.81736193
  -V(xc)+E(xc)   XCENC  =      1528.56351659
  PAW double counting   =     61141.67837340   -60533.52756795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.65712949
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32483835 eV

  energy without entropy =    -1020.32483835  energy(sigma->0) =    -1020.32483835
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2951
    SETDIJ:  cpu time      3.7150: real time      3.7170
     EDDAV:  cpu time     28.2055: real time     28.2262
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2938: real time     32.3166

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.1254790E-03  (-0.3881712E-03)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2923600 magnetization       0.0035828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.87858668
  -exchange      EXHF   =      2069.82282650
  -V(xc)+E(xc)   XCENC  =      1528.56599794
  PAW double counting   =     61140.57773433   -60532.42746096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.63246230
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32496382 eV

  energy without entropy =    -1020.32496382  energy(sigma->0) =    -1020.32496382
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2936
    SETDIJ:  cpu time      3.7437: real time      3.7451
     EDDAV:  cpu time     28.0529: real time     28.0730
       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      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1571: real time     32.1903

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.1201216E-03  (-0.1709845E-03)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2919333 magnetization       0.0034292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.85680430
  -exchange      EXHF   =      2069.81375897
  -V(xc)+E(xc)   XCENC  =      1528.56531086
  PAW double counting   =     61140.00740652   -60531.86108568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.64065767
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32508395 eV

  energy without entropy =    -1020.32508395  energy(sigma->0) =    -1020.32508395
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2938
    SETDIJ:  cpu time      3.7152: real time      3.7170
     EDDAV:  cpu time     28.1111: real time     28.1308
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1831: real time     32.2199

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.4816606E-04  (-0.6393200E-04)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2912086 magnetization       0.0034683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.87305283
  -exchange      EXHF   =      2069.82068958
  -V(xc)+E(xc)   XCENC  =      1528.56640921
  PAW double counting   =     61139.56855618   -60531.42584258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.62887903
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32513211 eV

  energy without entropy =    -1020.32513211  energy(sigma->0) =    -1020.32513211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2773: real time      0.2950
    SETDIJ:  cpu time      3.7402: real time      3.7420
     EDDAV:  cpu time     28.1965: real time     28.2159
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2932: real time     32.3322

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.2675338E-04  (-0.3121151E-04)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2909492 magnetization       0.0035084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.87840237
  -exchange      EXHF   =      2069.81859140
  -V(xc)+E(xc)   XCENC  =      1528.56646995
  PAW double counting   =     61139.33049623   -60531.19198715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.61731428
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32515887 eV

  energy without entropy =    -1020.32515887  energy(sigma->0) =    -1020.32515887
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2938
    SETDIJ:  cpu time      3.7212: real time      3.7231
     EDDAV:  cpu time     28.2780: real time     28.2976
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0772
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.3579: real time     32.3936

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.1438850E-04  (-0.1448190E-04)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2907262 magnetization       0.0034956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.89132297
  -exchange      EXHF   =      2069.82028240
  -V(xc)+E(xc)   XCENC  =      1528.56695813
  PAW double counting   =     61139.15557310   -60531.01994253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.60370874
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32517325 eV

  energy without entropy =    -1020.32517325  energy(sigma->0) =    -1020.32517325
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2946: real time      0.2946
    SETDIJ:  cpu time      3.7162: real time      3.7182
     EDDAV:  cpu time     27.3437: real time     27.3622
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0831: real time      0.0831
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4398: real time     31.4603

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.9373613E-05  (-0.8023070E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2906917 magnetization       0.0034527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.89497267
  -exchange      EXHF   =      2069.81849850
  -V(xc)+E(xc)   XCENC  =      1528.56696858
  PAW double counting   =     61139.05536621   -60530.92191078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.59611981
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32518263 eV

  energy without entropy =    -1020.32518263  energy(sigma->0) =    -1020.32518263
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2960
    SETDIJ:  cpu time      3.7136: real time      3.7153
     EDDAV:  cpu time     26.7411: real time     26.7587
       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     30.8125: real time     30.8486

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.6957046E-05  (-0.5030544E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2905814 magnetization       0.0034049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.89970828
  -exchange      EXHF   =      2069.81917660
  -V(xc)+E(xc)   XCENC  =      1528.56719553
  PAW double counting   =     61139.00003792   -60530.86788349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.59099522
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32518958 eV

  energy without entropy =    -1020.32518958  energy(sigma->0) =    -1020.32518958
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2965: real time      0.2969
    SETDIJ:  cpu time      3.7188: real time      3.7207
     EDDAV:  cpu time     26.6161: real time     26.6349
       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     30.7099: real time     30.7311

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.5901140E-05  (-0.3774646E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2904606 magnetization       0.0033750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.90417584
  -exchange      EXHF   =      2069.81931873
  -V(xc)+E(xc)   XCENC  =      1528.56740138
  PAW double counting   =     61138.96940900   -60530.83828178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.58585432
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32519549 eV

  energy without entropy =    -1020.32519549  energy(sigma->0) =    -1020.32519549
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2956
    SETDIJ:  cpu time      3.7165: real time      3.7182
     EDDAV:  cpu time     25.6309: real time     25.6492
       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     29.7057: real time     29.7420

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5169623E-05  (-0.2979756E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2903924 magnetization       0.0033494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.90689906
  -exchange      EXHF   =      2069.81914821
  -V(xc)+E(xc)   XCENC  =      1528.56748991
  PAW double counting   =     61138.95570977   -60530.82550266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.58213417
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32520066 eV

  energy without entropy =    -1020.32520066  energy(sigma->0) =    -1020.32520066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2957
    SETDIJ:  cpu time      3.7239: real time      3.7254
     EDDAV:  cpu time     25.3592: real time     25.3782
       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     29.4409: real time     29.4788

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.4849055E-05  (-0.2666101E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2903531 magnetization       0.0033537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.90913439
  -exchange      EXHF   =      2069.81917751
  -V(xc)+E(xc)   XCENC  =      1528.56754774
  PAW double counting   =     61138.95111046   -60530.82159405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.57930013
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32520550 eV

  energy without entropy =    -1020.32520550  energy(sigma->0) =    -1020.32520550
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2944
    SETDIJ:  cpu time      3.7156: real time      3.7175
     EDDAV:  cpu time     25.5260: real time     25.5435
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.6002: real time     29.6335

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.4656878E-05  (-0.2500968E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2903332 magnetization       0.0033356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91088242
  -exchange      EXHF   =      2069.81913514
  -V(xc)+E(xc)   XCENC  =      1528.56758055
  PAW double counting   =     61138.94898287   -60530.81995234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.57706131
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32521016 eV

  energy without entropy =    -1020.32521016  energy(sigma->0) =    -1020.32521016
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2953
    SETDIJ:  cpu time      3.7146: real time      3.7160
     EDDAV:  cpu time     25.2673: real time     25.2845
       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     29.3405: real time     29.3750

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4443427E-05  (-0.2340305E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2903124 magnetization       0.0033301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91219754
  -exchange      EXHF   =      2069.81912858
  -V(xc)+E(xc)   XCENC  =      1528.56761621
  PAW double counting   =     61138.94781179   -60530.81909827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.57546274
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32521460 eV

  energy without entropy =    -1020.32521460  energy(sigma->0) =    -1020.32521460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  18)  ---------------------------------------


    POTLOK:  cpu time      0.3397: real time      0.3398
    SETDIJ:  cpu time      3.7418: real time      3.7438
     EDDAV:  cpu time     25.2680: real time     25.2854
       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     29.4287: real time     29.4482

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.4250102E-05  (-0.2214128E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2902834 magnetization       0.0033054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91325143
  -exchange      EXHF   =      2069.81916381
  -V(xc)+E(xc)   XCENC  =      1528.56765805
  PAW double counting   =     61138.94706209   -60530.81858536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.57425337
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32521885 eV

  energy without entropy =    -1020.32521885  energy(sigma->0) =    -1020.32521885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2773: real time      0.2959
    SETDIJ:  cpu time      3.7164: real time      3.7177
     EDDAV:  cpu time     25.2283: real time     25.2457
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0764
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.3005: real time     29.3379

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.4087850E-05  (-0.2123997E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2902549 magnetization       0.0032937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91419270
  -exchange      EXHF   =      2069.81921301
  -V(xc)+E(xc)   XCENC  =      1528.56769483
  PAW double counting   =     61138.94687505   -60530.81861110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.57318938
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32522294 eV

  energy without entropy =    -1020.32522294  energy(sigma->0) =    -1020.32522294
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2948
    SETDIJ:  cpu time      3.7186: real time      3.7207
     EDDAV:  cpu time     25.1942: real time     25.2125
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0859: real time      0.0859
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.2809: real time     29.3162

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.3925148E-05  (-0.2029950E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2902328 magnetization       0.0032753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91495815
  -exchange      EXHF   =      2069.81923410
  -V(xc)+E(xc)   XCENC  =      1528.56772156
  PAW double counting   =     61138.94658595   -60530.81852331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.57227436
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32522687 eV

  energy without entropy =    -1020.32522687  energy(sigma->0) =    -1020.32522687
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2860: real time      0.2977
    SETDIJ:  cpu time      3.7209: real time      3.7228
     EDDAV:  cpu time     25.2134: real time     25.2314
       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     29.2988: real time     29.3304

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3759793E-05  (-0.1941764E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2902169 magnetization       0.0032737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91551322
  -exchange      EXHF   =      2069.81923287
  -V(xc)+E(xc)   XCENC  =      1528.56773591
  PAW double counting   =     61138.94666094   -60530.81876319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.57157128
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32523063 eV

  energy without entropy =    -1020.32523063  energy(sigma->0) =    -1020.32523063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2838: real time      0.2973
    SETDIJ:  cpu time      3.7170: real time      3.7184
     EDDAV:  cpu time     25.2341: real time     25.2524
       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     29.3146: real time     29.3478

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.3609935E-05  (-0.1856642E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2902059 magnetization       0.0032629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91590162
  -exchange      EXHF   =      2069.81921778
  -V(xc)+E(xc)   XCENC  =      1528.56774758
  PAW double counting   =     61138.94666937   -60530.81890232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.57105239
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32523424 eV

  energy without entropy =    -1020.32523424  energy(sigma->0) =    -1020.32523424
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2940: real time      0.2941
    SETDIJ:  cpu time      3.7130: real time      3.7149
     EDDAV:  cpu time     25.2537: real time     25.2708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0832: real time      0.0832
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.3461: real time     29.3653

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.3465641E-05  (-0.1780352E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901943 magnetization       0.0032615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91617802
  -exchange      EXHF   =      2069.81921321
  -V(xc)+E(xc)   XCENC  =      1528.56775639
  PAW double counting   =     61138.94686481   -60530.81919471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.57068673
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32523770 eV

  energy without entropy =    -1020.32523770  energy(sigma->0) =    -1020.32523770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2771: real time      0.2951
    SETDIJ:  cpu time      3.7154: real time      3.7173
     EDDAV:  cpu time     25.1676: real time     25.1848
       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     29.2388: real time     29.2760

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.3325594E-05  (-0.1703677E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901854 magnetization       0.0032536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91640306
  -exchange      EXHF   =      2069.81922272
  -V(xc)+E(xc)   XCENC  =      1528.56777067
  PAW double counting   =     61138.94700378   -60530.81941904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.57040345
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32524103 eV

  energy without entropy =    -1020.32524103  energy(sigma->0) =    -1020.32524103
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2944: real time      0.2950
    SETDIJ:  cpu time      3.7213: real time      3.7227
     EDDAV:  cpu time     25.2730: real time     25.2901
       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     29.3683: real time     29.3874

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.3195936E-05  (-0.1639463E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901726 magnetization       0.0032497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91662507
  -exchange      EXHF   =      2069.81924344
  -V(xc)+E(xc)   XCENC  =      1528.56778079
  PAW double counting   =     61138.94693196   -60530.81942074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.57014196
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32524422 eV

  energy without entropy =    -1020.32524422  energy(sigma->0) =    -1020.32524422
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2775: real time      0.2947
    SETDIJ:  cpu time      3.7296: real time      3.7313
     EDDAV:  cpu time     25.2288: real time     25.2465
       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     29.3143: real time     29.3510

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.3078633E-05  (-0.1582255E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901637 magnetization       0.0032407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91681038
  -exchange      EXHF   =      2069.81924670
  -V(xc)+E(xc)   XCENC  =      1528.56778974
  PAW double counting   =     61138.94681591   -60530.81938023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56989640
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32524730 eV

  energy without entropy =    -1020.32524730  energy(sigma->0) =    -1020.32524730
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2947
    SETDIJ:  cpu time      3.7246: real time      3.7267
     EDDAV:  cpu time     25.2172: real time     25.2341
       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     29.2999: real time     29.3349

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.2956618E-05  (-0.1513327E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901568 magnetization       0.0032394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91694199
  -exchange      EXHF   =      2069.81924579
  -V(xc)+E(xc)   XCENC  =      1528.56779338
  PAW double counting   =     61138.94695023   -60530.81957596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56970907
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32525026 eV

  energy without entropy =    -1020.32525026  energy(sigma->0) =    -1020.32525026
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2950
    SETDIJ:  cpu time      3.7253: real time      3.7266
     EDDAV:  cpu time     25.1565: real time     25.1742
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.2381: real time     29.2741

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.2844979E-05  (-0.1457362E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901520 magnetization       0.0032346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91703737
  -exchange      EXHF   =      2069.81924086
  -V(xc)+E(xc)   XCENC  =      1528.56779821
  PAW double counting   =     61138.94702644   -60530.81970339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56956521
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32525311 eV

  energy without entropy =    -1020.32525311  energy(sigma->0) =    -1020.32525311
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2951
    SETDIJ:  cpu time      3.7230: real time      3.7249
     EDDAV:  cpu time     25.1886: real time     25.2048
       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     29.2853: real time     29.3035

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.2733968E-05  (-0.1398412E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901465 magnetization       0.0032345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91708743
  -exchange      EXHF   =      2069.81923657
  -V(xc)+E(xc)   XCENC  =      1528.56780037
  PAW double counting   =     61138.94712331   -60530.81983698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56947905
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32525584 eV

  energy without entropy =    -1020.32525584  energy(sigma->0) =    -1020.32525584
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2940: real time      0.2941
    SETDIJ:  cpu time      3.7165: real time      3.7183
     EDDAV:  cpu time     25.1545: real time     25.1713
       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     29.2446: real time     29.2633

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.2629700E-05  (-0.1345139E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901423 magnetization       0.0032310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91712923
  -exchange      EXHF   =      2069.81923829
  -V(xc)+E(xc)   XCENC  =      1528.56780552
  PAW double counting   =     61138.94718135   -60530.81993058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56941117
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32525847 eV

  energy without entropy =    -1020.32525847  energy(sigma->0) =    -1020.32525847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2946
    SETDIJ:  cpu time      3.7176: real time      3.7195
     EDDAV:  cpu time     25.1588: real time     25.1757
       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     29.2370: real time     29.2690

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.2531538E-05  (-0.1294572E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901367 magnetization       0.0032297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91718094
  -exchange      EXHF   =      2069.81924564
  -V(xc)+E(xc)   XCENC  =      1528.56780869
  PAW double counting   =     61138.94705588   -60530.81983577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56934186
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32526100 eV

  energy without entropy =    -1020.32526100  energy(sigma->0) =    -1020.32526100
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2948: real time      0.2954
    SETDIJ:  cpu time      3.7165: real time      3.7178
     EDDAV:  cpu time     25.1469: real time     25.1640
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0774
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.2377: real time     29.2567

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.2433882E-05  (-0.1244914E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901321 magnetization       0.0032245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91722673
  -exchange      EXHF   =      2069.81924531
  -V(xc)+E(xc)   XCENC  =      1528.56781197
  PAW double counting   =     61138.94702478   -60530.81983681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56926931
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32526343 eV

  energy without entropy =    -1020.32526343  energy(sigma->0) =    -1020.32526343
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2772: real time      0.2942
    SETDIJ:  cpu time      3.7164: real time      3.7183
     EDDAV:  cpu time     25.2018: real time     25.2191
       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     29.2738: real time     29.3101

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.2343361E-05  (-0.1201306E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901281 magnetization       0.0032244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91725273
  -exchange      EXHF   =      2069.81924446
  -V(xc)+E(xc)   XCENC  =      1528.56781317
  PAW double counting   =     61138.94704792   -60530.81988648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56921948
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32526578 eV

  energy without entropy =    -1020.32526578  energy(sigma->0) =    -1020.32526578
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2955
    SETDIJ:  cpu time      3.7228: real time      3.7248
     EDDAV:  cpu time     25.1518: real time     25.1700
       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     29.2323: real time     29.2701

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.2259088E-05  (-0.1156521E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901271 magnetization       0.0032226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91726974
  -exchange      EXHF   =      2069.81923922
  -V(xc)+E(xc)   XCENC  =      1528.56781529
  PAW double counting   =     61138.94700843   -60530.81987156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56917704
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32526804 eV

  energy without entropy =    -1020.32526804  energy(sigma->0) =    -1020.32526804
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2943: real time      0.2949
    SETDIJ:  cpu time      3.7199: real time      3.7214
     EDDAV:  cpu time     25.1471: real time     25.1641
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0882: real time      0.0888
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.2516: real time     29.2712

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.2173512E-05  (-0.1112090E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901239 magnetization       0.0032228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91726446
  -exchange      EXHF   =      2069.81923731
  -V(xc)+E(xc)   XCENC  =      1528.56781574
  PAW double counting   =     61138.94690886   -60530.81978712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56916789
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32527021 eV

  energy without entropy =    -1020.32527021  energy(sigma->0) =    -1020.32527021
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  36)  ---------------------------------------


    POTLOK:  cpu time      0.3264: real time      0.3302
    SETDIJ:  cpu time      3.7175: real time      3.7194
     EDDAV:  cpu time     25.1572: real time     25.1739
       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     29.2806: real time     29.3030

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.2096021E-05  (-0.1071304E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901207 magnetization       0.0032195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91727152
  -exchange      EXHF   =      2069.81923816
  -V(xc)+E(xc)   XCENC  =      1528.56781782
  PAW double counting   =     61138.94679999   -60530.81969487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56914924
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32527231 eV

  energy without entropy =    -1020.32527231  energy(sigma->0) =    -1020.32527231
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2957
    SETDIJ:  cpu time      3.7184: real time      3.7204
     EDDAV:  cpu time     25.1368: real time     25.1550
       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     29.2299: real time     29.2505

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.2016293E-05  (-0.1031938E-05)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901174 magnetization       0.0032195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91726986
  -exchange      EXHF   =      2069.81923831
  -V(xc)+E(xc)   XCENC  =      1528.56781893
  PAW double counting   =     61138.94674467   -60530.81965560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56913813
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32527432 eV

  energy without entropy =    -1020.32527432  energy(sigma->0) =    -1020.32527432
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2947
    SETDIJ:  cpu time      3.7472: real time      3.7490
     EDDAV:  cpu time     25.0545: real time     25.0726
       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     29.1600: real time     29.1961

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1941087E-05  (-0.9933829E-06)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901162 magnetization       0.0032177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91727056
  -exchange      EXHF   =      2069.81923706
  -V(xc)+E(xc)   XCENC  =      1528.56782057
  PAW double counting   =     61138.94666807   -60530.81959642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56912233
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32527626 eV

  energy without entropy =    -1020.32527626  energy(sigma->0) =    -1020.32527626
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2941
    SETDIJ:  cpu time      3.7160: real time      3.7174
     EDDAV:  cpu time     25.1289: real time     25.1454
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0767: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.2029: real time     29.2366

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1870922E-05  (-0.9569712E-06)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901139 magnetization       0.0032178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91727137
  -exchange      EXHF   =      2069.81923855
  -V(xc)+E(xc)   XCENC  =      1528.56782081
  PAW double counting   =     61138.94659092   -60530.81953117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56911323
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32527813 eV

  energy without entropy =    -1020.32527813  energy(sigma->0) =    -1020.32527813
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2955
    SETDIJ:  cpu time      3.7131: real time      3.7149
     EDDAV:  cpu time     25.1085: real time     25.1263
       DOS:  cpu time      0.0012: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.1010: real time     29.1379

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1806849E-05  (-0.9258058E-06)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -16.2901139 magnetization       0.0032178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.46597065
  -Hartree energ DENC   =    -10757.91727380
  -exchange      EXHF   =      2069.81923544
  -V(xc)+E(xc)   XCENC  =      1528.56782202
  PAW double counting   =     61138.94642163   -60530.81937452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.56909806
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.32527994 eV

  energy without entropy =    -1020.32527994  energy(sigma->0) =    -1020.32527994
  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 -73.4896       3 -73.6167       4 -73.6367       5 -73.7435
       6 -73.6024       7 -73.5530       8 -73.6710       9 -69.9773      10 -73.5934
      11 -73.7835      12 -73.7475      13 -73.6834      14 -73.4486      15 -73.6208
      16 -73.4916      17 -70.0050      18 -73.6271      19 -73.7503      20 -73.5300
      21 -73.4840      22 -73.7508      23 -73.7566      24 -73.7870      25 -73.5449
      26 -73.6515      27 -73.6717      28 -73.6995      29 -73.7078      30 -73.6841
      31 -73.6499      32 -73.6314      33 -61.1866      34 -61.1453      35 -61.3125
      36 -61.3597      37 -61.5059      38 -61.2937      39 -61.2898      40 -61.1755
      41 -61.2288      42 -61.2633      43 -61.2075      44 -61.1087      45 -61.3190
      46 -61.2621      47 -61.1426      48 -61.4078      49 -61.3695      50 -61.3781
      51 -61.1779      52 -61.3420      53 -61.3801      54 -61.1305      55 -61.1974
      56 -61.3287      57 -61.4149      58 -61.3206      59 -61.2116      60 -61.1661
      61 -61.1501      62 -61.0774      63 -61.1876      64 -61.2411      65 -61.0904
      66 -61.3297      67 -61.2388      68 -60.9868      69 -61.1962      70 -61.2674
      71 -61.1198      72 -61.1425      73 -61.3541      74 -61.2839      75 -61.2391
      76 -61.2178      77 -61.2249      78 -61.2499      79 -61.0945      80 -61.1519
      81 -61.3790      82 -61.6385      83 -61.2331      84 -61.4168      85 -61.3772
      86 -61.4543      87 -61.2589      88 -61.1192      89 -61.3326      90 -61.2892
      91 -61.3008      92 -61.2834      93 -61.2048      94 -61.2684      95 -61.3043



 E-fermi :   8.0005     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9135467741

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5511      1.00000
      2     -30.4425      1.00000
      3     -30.4178      1.00000
      4     -30.4028      1.00000
      5     -30.3958      1.00000
      6     -30.3710      1.00000
      7     -30.3678      1.00000
      8     -30.3572      1.00000
      9     -30.3484      1.00000
     10     -30.3363      1.00000
     11     -30.3214      1.00000
     12     -30.3151      1.00000
     13     -30.2971      1.00000
     14     -30.2880      1.00000
     15     -30.2854      1.00000
     16     -30.2766      1.00000
     17     -30.2719      1.00000
     18     -30.2648      1.00000
     19     -30.2542      1.00000
     20     -30.2324      1.00000
     21     -30.2312      1.00000
     22     -30.2220      1.00000
     23     -30.2178      1.00000
     24     -30.2034      1.00000
     25     -30.1965      1.00000
     26     -30.1668      1.00000
     27     -30.1589      1.00000
     28     -30.1290      1.00000
     29     -30.1068      1.00000
     30     -30.0724      1.00000
     31     -28.4271      1.00000
     32     -28.0040      1.00000
     33     -16.1242      1.00000
     34     -16.0792      1.00000
     35     -16.0694      1.00000
     36     -15.8068      1.00000
     37     -15.7481      1.00000
     38     -15.7202      1.00000
     39     -15.7142      1.00000
     40     -15.5278      1.00000
     41     -15.4099      1.00000
     42     -15.3727      1.00000
     43     -15.3335      1.00000
     44     -15.3186      1.00000
     45     -15.2964      1.00000
     46     -15.2859      1.00000
     47     -15.2631      1.00000
     48     -15.2551      1.00000
     49     -15.2338      1.00000
     50     -15.2171      1.00000
     51     -15.2142      1.00000
     52     -15.1968      1.00000
     53     -15.1921      1.00000
     54     -15.1806      1.00000
     55     -15.1672      1.00000
     56     -15.1661      1.00000
     57     -15.1387      1.00000
     58     -15.1279      1.00000
     59     -15.1162      1.00000
     60     -15.0887      1.00000
     61     -15.0785      1.00000
     62     -15.0761      1.00000
     63     -15.0069      1.00000
     64     -14.9999      1.00000
     65     -14.9736      1.00000
     66     -14.9247      1.00000
     67     -14.9099      1.00000
     68     -14.8712      1.00000
     69     -14.6242      1.00000
     70     -14.4708      1.00000
     71     -14.4465      1.00000
     72     -14.4121      1.00000
     73     -14.4086      1.00000
     74     -14.3799      1.00000
     75     -14.3708      1.00000
     76     -14.3514      1.00000
     77     -14.3032      1.00000
     78     -14.2588      1.00000
     79     -14.2494      1.00000
     80     -14.2199      1.00000
     81     -13.9024      1.00000
     82     -13.2830      1.00000
     83     -13.2132      1.00000
     84     -13.2049      1.00000
     85     -13.1947      1.00000
     86     -13.1803      1.00000
     87     -13.1664      1.00000
     88     -13.1547      1.00000
     89     -12.9902      1.00000
     90     -12.9154      1.00000
     91     -12.8464      1.00000
     92     -12.8273      1.00000
     93     -12.8045      1.00000
     94     -12.7624      1.00000
     95     -12.4802      1.00000
     96     -12.0774      1.00000
     97     -12.0697      1.00000
     98     -12.0582      1.00000
     99     -12.0370      1.00000
    100     -12.0223      1.00000
    101     -12.0001      1.00000
    102     -11.9768      1.00000
    103     -11.9671      1.00000
    104     -11.9343      1.00000
    105     -11.9073      1.00000
    106     -11.8594      1.00000
    107     -11.8464      1.00000
    108     -11.7290      1.00000
    109     -11.7186      1.00000
    110     -11.6976      1.00000
    111     -11.6918      1.00000
    112     -11.6861      1.00000
    113     -11.6733      1.00000
    114     -11.6594      1.00000
    115     -11.6562      1.00000
    116     -11.6525      1.00000
    117     -11.6512      1.00000
    118     -11.6426      1.00000
    119     -11.6418      1.00000
    120     -11.6394      1.00000
    121     -11.6305      1.00000
    122     -11.6226      1.00000
    123     -11.6141      1.00000
    124     -11.5979      1.00000
    125     -11.5811      1.00000
    126     -11.5777      1.00000
    127     -11.5699      1.00000
    128     -11.5675      1.00000
    129     -11.5484      1.00000
    130     -11.5383      1.00000
    131     -11.5288      1.00000
    132     -11.5274      1.00000
    133     -11.5098      1.00000
    134     -11.4015      1.00000
    135     -11.3875      1.00000
    136     -11.3435      1.00000
    137     -11.3165      1.00000
    138     -11.1050      1.00000
    139     -10.9907      1.00000
    140     -10.9692      1.00000
    141     -10.9056      1.00000
    142     -10.7123      1.00000
    143     -10.3853      1.00000
    144     -10.1035      1.00000
    145     -10.0866      1.00000
    146     -10.0401      1.00000
    147     -10.0264      1.00000
    148     -10.0148      1.00000
    149      -9.9696      1.00000
    150      -9.9374      1.00000
    151      -9.9291      1.00000
    152      -9.9208      1.00000
    153      -9.8818      1.00000
    154      -9.8367      1.00000
    155      -9.6747      1.00000
    156      -9.6260      1.00000
    157      -9.5954      1.00000
    158      -9.5713      1.00000
    159      -9.5473      1.00000
    160      -9.5243      1.00000
    161      -9.5228      1.00000
    162      -9.5102      1.00000
    163      -9.4894      1.00000
    164      -9.4687      1.00000
    165      -9.4300      1.00000
    166      -9.4033      1.00000
    167      -9.3869      1.00000
    168      -9.3368      1.00000
    169      -9.3355      1.00000
    170      -9.3280      1.00000
    171      -9.2700      1.00000
    172      -9.2575      1.00000
    173      -9.2483      1.00000
    174      -9.2212      1.00000
    175      -9.2107      1.00000
    176      -9.1895      1.00000
    177      -9.1733      1.00000
    178      -9.1409      1.00000
    179      -9.0265      1.00000
    180      -9.0095      1.00000
    181      -8.9572      1.00000
    182      -8.8552      1.00000
    183      -8.8051      1.00000
    184      -8.7261      1.00000
    185      -8.5791      1.00000
    186      -8.4386      1.00000
    187      -8.3893      1.00000
    188      -8.3533      1.00000
    189      -7.7704      1.00000
    190      -7.6614      1.00000
    191      -7.6506      1.00000
    192       0.2473      1.00000
    193       0.2558      1.00000
    194       0.2574      1.00000
    195       0.2680      1.00000
    196       0.2769      1.00000
    197       0.2784      1.00000
    198       1.1132      1.00000
    199       1.1641      1.00000
    200       1.1758      1.00000
    201       1.1831      1.00000
    202       1.1902      1.00000
    203       1.2108      1.00000
    204       1.2210      1.00000
    205       1.2292      1.00000
    206       1.2394      1.00000
    207       1.2551      1.00000
    208       1.2719      1.00000
    209       1.2884      1.00000
    210       1.2950      1.00000
    211       1.3137      1.00000
    212       1.3188      1.00000
    213       1.3371      1.00000
    214       1.3496      1.00000
    215       1.3674      1.00000
    216       1.3738      1.00000
    217       1.3819      1.00000
    218       1.3911      1.00000
    219       1.4012      1.00000
    220       1.4238      1.00000
    221       1.4311      1.00000
    222       1.4585      1.00000
    223       1.4671      1.00000
    224       1.5394      1.00000
    225       1.5662      1.00000
    226       1.5814      1.00000
    227       1.5903      1.00000
    228       1.5922      1.00000
    229       1.6099      1.00000
    230       1.6202      1.00000
    231       1.6343      1.00000
    232       1.6453      1.00000
    233       1.6546      1.00000
    234       1.6642      1.00000
    235       1.6864      1.00000
    236       1.6953      1.00000
    237       1.7138      1.00000
    238       1.7145      1.00000
    239       1.7247      1.00000
    240       1.7317      1.00000
    241       1.7519      1.00000
    242       1.7564      1.00000
    243       1.7719      1.00000
    244       1.7967      1.00000
    245       1.8255      1.00000
    246       1.8447      1.00000
    247       1.8562      1.00000
    248       1.8773      1.00000
    249       1.8889      1.00000
    250       1.9197      1.00000
    251       1.9551      1.00000
    252       1.9637      1.00000
    253       1.9813      1.00000
    254       1.9949      1.00000
    255       2.0136      1.00000
    256       2.0245      1.00000
    257       2.0836      1.00000
    258       2.1146      1.00000
    259       2.1259      1.00000
    260       2.1490      1.00000
    261       2.1833      1.00000
    262       2.2106      1.00000
    263       2.2347      1.00000
    264       2.2428      1.00000
    265       2.2625      1.00000
    266       2.4635      1.00000
    267       2.4728      1.00000
    268       2.4917      1.00000
    269       2.4991      1.00000
    270       2.5103      1.00000
    271       2.5276      1.00000
    272       2.5369      1.00000
    273       2.5530      1.00000
    274       2.5696      1.00000
    275       2.7120      1.00000
    276       2.7195      1.00000
    277       2.7378      1.00000
    278       2.8625      1.00000
    279       2.8877      1.00000
    280       2.9608      1.00000
    281       2.9708      1.00000
    282       2.9969      1.00000
    283       3.0046      1.00000
    284       3.0124      1.00000
    285       3.0339      1.00000
    286       3.0661      1.00000
    287       3.0766      1.00000
    288       3.1007      1.00000
    289       3.1198      1.00000
    290       3.1261      1.00000
    291       3.1402      1.00000
    292       3.1432      1.00000
    293       3.1654      1.00000
    294       3.1806      1.00000
    295       3.2050      1.00000
    296       3.2237      1.00000
    297       3.2288      1.00000
    298       3.2352      1.00000
    299       3.2472      1.00000
    300       3.2749      1.00000
    301       3.2772      1.00000
    302       3.2848      1.00000
    303       3.2983      1.00000
    304       3.3059      1.00000
    305       3.3380      1.00000
    306       3.3406      1.00000
    307       3.3531      1.00000
    308       3.3606      1.00000
    309       3.3787      1.00000
    310       3.3818      1.00000
    311       3.4016      1.00000
    312       3.4132      1.00000
    313       3.4289      1.00000
    314       3.4432      1.00000
    315       3.4527      1.00000
    316       3.4654      1.00000
    317       3.4815      1.00000
    318       3.4896      1.00000
    319       3.5117      1.00000
    320       3.5337      1.00000
    321       3.5682      1.00000
    322       3.5846      1.00000
    323       3.6105      1.00000
    324       3.6280      1.00000
    325       3.6386      1.00000
    326       3.6594      1.00000
    327       3.6696      1.00000
    328       3.6796      1.00000
    329       3.7134      1.00000
    330       3.7286      1.00000
    331       3.7616      1.00000
    332       3.7683      1.00000
    333       3.7988      1.00000
    334       3.8065      1.00000
    335       3.8339      1.00000
    336       3.8484      1.00000
    337       3.8578      1.00000
    338       3.8621      1.00000
    339       3.8732      1.00000
    340       3.8743      1.00000
    341       3.8889      1.00000
    342       3.8970      1.00000
    343       3.9031      1.00000
    344       3.9174      1.00000
    345       3.9233      1.00000
    346       3.9359      1.00000
    347       3.9415      1.00000
    348       3.9517      1.00000
    349       3.9630      1.00000
    350       4.0038      1.00000
    351       4.0102      1.00000
    352       4.0114      1.00000
    353       4.0714      1.00000
    354       4.0871      1.00000
    355       4.1113      1.00000
    356       4.1216      1.00000
    357       4.3035      1.00000
    358       4.3413      1.00000
    359       4.3782      1.00000
    360       4.3857      1.00000
    361       4.4009      1.00000
    362       4.4241      1.00000
    363       4.4320      1.00000
    364       4.4371      1.00000
    365       4.4533      1.00000
    366       4.4663      1.00000
    367       4.4873      1.00000
    368       4.4985      1.00000
    369       4.6194      1.00000
    370       4.6282      1.00000
    371       4.6611      1.00000
    372       4.6930      1.00000
    373       4.7216      1.00000
    374       4.7305      1.00000
    375       4.7432      1.00000
    376       4.7596      1.00000
    377       4.7626      1.00000
    378       4.7750      1.00000
    379       4.7879      1.00000
    380       4.7954      1.00000
    381       7.6785      1.00000
    382       8.4588      0.00000
    383       8.4650      0.00000
    384       8.4780      0.00000
    385       8.4881      0.00000
    386       8.5369      0.00000
    387       8.5527      0.00000
    388       8.5584      0.00000
    389       8.5644      0.00000
    390       8.5693      0.00000
    391       8.5841      0.00000
    392       8.6107      0.00000
    393       8.6129      0.00000
    394       8.6199      0.00000
    395       8.6329      0.00000
    396       8.6350      0.00000
    397       8.6447      0.00000
    398       8.6478      0.00000
    399       8.6505      0.00000
    400       8.6570      0.00000
    401       8.6610      0.00000
    402       8.6676      0.00000
    403       8.6712      0.00000
    404       8.6791      0.00000
    405       8.6869      0.00000
    406       8.6921      0.00000
    407       8.6980      0.00000
    408       8.6985      0.00000
    409       8.7030      0.00000
    410       8.7186      0.00000
    411       8.7365      0.00000
    412       8.7403      0.00000
    413       8.7424      0.00000
    414       8.7432      0.00000
    415       8.7499      0.00000
    416       8.7534      0.00000
    417       8.7575      0.00000
    418       8.7612      0.00000
    419       8.7682      0.00000
    420       8.7703      0.00000
    421       8.7747      0.00000
    422       8.7772      0.00000
    423       8.7810      0.00000
    424       8.7845      0.00000
    425       8.7887      0.00000
    426       8.7906      0.00000
    427       8.7981      0.00000
    428       8.8008      0.00000
    429       8.8051      0.00000
    430       8.8109      0.00000
    431       8.8153      0.00000
    432       8.8234      0.00000
    433       8.8282      0.00000
    434       8.8312      0.00000
    435       8.8386      0.00000
    436       8.8422      0.00000
    437       8.8447      0.00000
    438       8.8476      0.00000
    439       8.8571      0.00000
    440       8.8643      0.00000
    441       8.8685      0.00000
    442       8.8724      0.00000
    443       8.8774      0.00000
    444       8.8826      0.00000
    445       8.8890      0.00000
    446       8.8908      0.00000
    447       8.8992      0.00000
    448       8.9014      0.00000
    449       8.9052      0.00000
    450       8.9126      0.00000
    451       8.9180      0.00000
    452       8.9255      0.00000
    453       8.9288      0.00000
    454       8.9419      0.00000
    455       8.9434      0.00000
    456       8.9492      0.00000
    457       8.9526      0.00000
    458       8.9570      0.00000
    459       8.9619      0.00000
    460       8.9641      0.00000
    461       8.9678      0.00000
    462       8.9743      0.00000
    463       8.9789      0.00000
    464       8.9807      0.00000
 Fermi energy:         8.0005215204

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5511      1.00000
      2     -30.4424      1.00000
      3     -30.4175      1.00000
      4     -30.4026      1.00000
      5     -30.3960      1.00000
      6     -30.3707      1.00000
      7     -30.3676      1.00000
      8     -30.3576      1.00000
      9     -30.3485      1.00000
     10     -30.3361      1.00000
     11     -30.3224      1.00000
     12     -30.3157      1.00000
     13     -30.2970      1.00000
     14     -30.2882      1.00000
     15     -30.2853      1.00000
     16     -30.2774      1.00000
     17     -30.2720      1.00000
     18     -30.2661      1.00000
     19     -30.2551      1.00000
     20     -30.2330      1.00000
     21     -30.2329      1.00000
     22     -30.2223      1.00000
     23     -30.2180      1.00000
     24     -30.2041      1.00000
     25     -30.1966      1.00000
     26     -30.1672      1.00000
     27     -30.1588      1.00000
     28     -30.1296      1.00000
     29     -30.1050      1.00000
     30     -30.0746      1.00000
     31     -28.4127      1.00000
     32     -28.0097      1.00000
     33     -16.1242      1.00000
     34     -16.0794      1.00000
     35     -16.0694      1.00000
     36     -15.8069      1.00000
     37     -15.7483      1.00000
     38     -15.7202      1.00000
     39     -15.7142      1.00000
     40     -15.5279      1.00000
     41     -15.4100      1.00000
     42     -15.3726      1.00000
     43     -15.3334      1.00000
     44     -15.3184      1.00000
     45     -15.2964      1.00000
     46     -15.2858      1.00000
     47     -15.2627      1.00000
     48     -15.2551      1.00000
     49     -15.2339      1.00000
     50     -15.2174      1.00000
     51     -15.2143      1.00000
     52     -15.1974      1.00000
     53     -15.1917      1.00000
     54     -15.1802      1.00000
     55     -15.1675      1.00000
     56     -15.1662      1.00000
     57     -15.1386      1.00000
     58     -15.1279      1.00000
     59     -15.1158      1.00000
     60     -15.0883      1.00000
     61     -15.0789      1.00000
     62     -15.0753      1.00000
     63     -15.0086      1.00000
     64     -15.0008      1.00000
     65     -14.9738      1.00000
     66     -14.9268      1.00000
     67     -14.9084      1.00000
     68     -14.8702      1.00000
     69     -14.6229      1.00000
     70     -14.4713      1.00000
     71     -14.4470      1.00000
     72     -14.4127      1.00000
     73     -14.4090      1.00000
     74     -14.3797      1.00000
     75     -14.3738      1.00000
     76     -14.3507      1.00000
     77     -14.2989      1.00000
     78     -14.2618      1.00000
     79     -14.2452      1.00000
     80     -14.2229      1.00000
     81     -13.8985      1.00000
     82     -13.2830      1.00000
     83     -13.2130      1.00000
     84     -13.2049      1.00000
     85     -13.1945      1.00000
     86     -13.1805      1.00000
     87     -13.1657      1.00000
     88     -13.1540      1.00000
     89     -12.9918      1.00000
     90     -12.9155      1.00000
     91     -12.8454      1.00000
     92     -12.8262      1.00000
     93     -12.8038      1.00000
     94     -12.7623      1.00000
     95     -12.4797      1.00000
     96     -12.0777      1.00000
     97     -12.0697      1.00000
     98     -12.0574      1.00000
     99     -12.0382      1.00000
    100     -12.0225      1.00000
    101     -11.9994      1.00000
    102     -11.9768      1.00000
    103     -11.9666      1.00000
    104     -11.9351      1.00000
    105     -11.9100      1.00000
    106     -11.8617      1.00000
    107     -11.8439      1.00000
    108     -11.7297      1.00000
    109     -11.7187      1.00000
    110     -11.6978      1.00000
    111     -11.6919      1.00000
    112     -11.6868      1.00000
    113     -11.6727      1.00000
    114     -11.6596      1.00000
    115     -11.6555      1.00000
    116     -11.6528      1.00000
    117     -11.6512      1.00000
    118     -11.6428      1.00000
    119     -11.6417      1.00000
    120     -11.6392      1.00000
    121     -11.6312      1.00000
    122     -11.6226      1.00000
    123     -11.6142      1.00000
    124     -11.5986      1.00000
    125     -11.5815      1.00000
    126     -11.5779      1.00000
    127     -11.5708      1.00000
    128     -11.5682      1.00000
    129     -11.5490      1.00000
    130     -11.5382      1.00000
    131     -11.5297      1.00000
    132     -11.5276      1.00000
    133     -11.5096      1.00000
    134     -11.4001      1.00000
    135     -11.3897      1.00000
    136     -11.3448      1.00000
    137     -11.3092      1.00000
    138     -11.0753      1.00000
    139     -11.0330      1.00000
    140     -11.0002      1.00000
    141     -10.8710      1.00000
    142     -10.7170      1.00000
    143     -10.3836      1.00000
    144     -10.1034      1.00000
    145     -10.0864      1.00000
    146     -10.0413      1.00000
    147     -10.0287      1.00000
    148     -10.0155      1.00000
    149      -9.9676      1.00000
    150      -9.9426      1.00000
    151      -9.9222      1.00000
    152      -9.9109      1.00000
    153      -9.8880      1.00000
    154      -9.8466      1.00000
    155      -9.6733      1.00000
    156      -9.6271      1.00000
    157      -9.5923      1.00000
    158      -9.5715      1.00000
    159      -9.5504      1.00000
    160      -9.5305      1.00000
    161      -9.5216      1.00000
    162      -9.5085      1.00000
    163      -9.4942      1.00000
    164      -9.4634      1.00000
    165      -9.4243      1.00000
    166      -9.4038      1.00000
    167      -9.3927      1.00000
    168      -9.3372      1.00000
    169      -9.3355      1.00000
    170      -9.3265      1.00000
    171      -9.2700      1.00000
    172      -9.2580      1.00000
    173      -9.2475      1.00000
    174      -9.2235      1.00000
    175      -9.2111      1.00000
    176      -9.1878      1.00000
    177      -9.1711      1.00000
    178      -9.1398      1.00000
    179      -8.9998      1.00000
    180      -8.9743      1.00000
    181      -8.9588      1.00000
    182      -8.8763      1.00000
    183      -8.8022      1.00000
    184      -8.7605      1.00000
    185      -8.5568      1.00000
    186      -8.4414      1.00000
    187      -8.4032      1.00000
    188      -8.3422      1.00000
    189      -7.7677      1.00000
    190      -7.6671      1.00000
    191      -7.6566      1.00000
    192       0.2473      1.00000
    193       0.2558      1.00000
    194       0.2575      1.00000
    195       0.2678      1.00000
    196       0.2769      1.00000
    197       0.2785      1.00000
    198       1.1133      1.00000
    199       1.1641      1.00000
    200       1.1756      1.00000
    201       1.1833      1.00000
    202       1.1901      1.00000
    203       1.2109      1.00000
    204       1.2215      1.00000
    205       1.2292      1.00000
    206       1.2394      1.00000
    207       1.2550      1.00000
    208       1.2722      1.00000
    209       1.2881      1.00000
    210       1.2952      1.00000
    211       1.3138      1.00000
    212       1.3188      1.00000
    213       1.3371      1.00000
    214       1.3491      1.00000
    215       1.3674      1.00000
    216       1.3742      1.00000
    217       1.3821      1.00000
    218       1.3907      1.00000
    219       1.4010      1.00000
    220       1.4238      1.00000
    221       1.4310      1.00000
    222       1.4585      1.00000
    223       1.4672      1.00000
    224       1.5392      1.00000
    225       1.5662      1.00000
    226       1.5810      1.00000
    227       1.5901      1.00000
    228       1.5925      1.00000
    229       1.6101      1.00000
    230       1.6205      1.00000
    231       1.6344      1.00000
    232       1.6452      1.00000
    233       1.6539      1.00000
    234       1.6656      1.00000
    235       1.6860      1.00000
    236       1.6942      1.00000
    237       1.7136      1.00000
    238       1.7157      1.00000
    239       1.7251      1.00000
    240       1.7323      1.00000
    241       1.7520      1.00000
    242       1.7565      1.00000
    243       1.7714      1.00000
    244       1.7967      1.00000
    245       1.8254      1.00000
    246       1.8449      1.00000
    247       1.8565      1.00000
    248       1.8773      1.00000
    249       1.8890      1.00000
    250       1.9202      1.00000
    251       1.9551      1.00000
    252       1.9635      1.00000
    253       1.9808      1.00000
    254       1.9955      1.00000
    255       2.0135      1.00000
    256       2.0245      1.00000
    257       2.0827      1.00000
    258       2.1136      1.00000
    259       2.1264      1.00000
    260       2.1478      1.00000
    261       2.1834      1.00000
    262       2.2122      1.00000
    263       2.2340      1.00000
    264       2.2445      1.00000
    265       2.2645      1.00000
    266       2.4636      1.00000
    267       2.4734      1.00000
    268       2.4911      1.00000
    269       2.4988      1.00000
    270       2.5100      1.00000
    271       2.5279      1.00000
    272       2.5368      1.00000
    273       2.5529      1.00000
    274       2.5696      1.00000
    275       2.7113      1.00000
    276       2.7183      1.00000
    277       2.7394      1.00000
    278       2.8621      1.00000
    279       2.8880      1.00000
    280       2.9607      1.00000
    281       2.9707      1.00000
    282       2.9973      1.00000
    283       3.0044      1.00000
    284       3.0124      1.00000
    285       3.0340      1.00000
    286       3.0654      1.00000
    287       3.0773      1.00000
    288       3.1000      1.00000
    289       3.1205      1.00000
    290       3.1268      1.00000
    291       3.1409      1.00000
    292       3.1449      1.00000
    293       3.1635      1.00000
    294       3.1809      1.00000
    295       3.2049      1.00000
    296       3.2233      1.00000
    297       3.2289      1.00000
    298       3.2345      1.00000
    299       3.2474      1.00000
    300       3.2753      1.00000
    301       3.2768      1.00000
    302       3.2837      1.00000
    303       3.2978      1.00000
    304       3.3062      1.00000
    305       3.3379      1.00000
    306       3.3424      1.00000
    307       3.3534      1.00000
    308       3.3591      1.00000
    309       3.3796      1.00000
    310       3.3822      1.00000
    311       3.4008      1.00000
    312       3.4115      1.00000
    313       3.4277      1.00000
    314       3.4434      1.00000
    315       3.4523      1.00000
    316       3.4649      1.00000
    317       3.4812      1.00000
    318       3.4903      1.00000
    319       3.5129      1.00000
    320       3.5319      1.00000
    321       3.5696      1.00000
    322       3.5866      1.00000
    323       3.6128      1.00000
    324       3.6254      1.00000
    325       3.6398      1.00000
    326       3.6606      1.00000
    327       3.6688      1.00000
    328       3.6809      1.00000
    329       3.7147      1.00000
    330       3.7278      1.00000
    331       3.7613      1.00000
    332       3.7678      1.00000
    333       3.7997      1.00000
    334       3.8064      1.00000
    335       3.8342      1.00000
    336       3.8473      1.00000
    337       3.8570      1.00000
    338       3.8633      1.00000
    339       3.8723      1.00000
    340       3.8745      1.00000
    341       3.8890      1.00000
    342       3.8969      1.00000
    343       3.9031      1.00000
    344       3.9160      1.00000
    345       3.9236      1.00000
    346       3.9363      1.00000
    347       3.9418      1.00000
    348       3.9504      1.00000
    349       3.9630      1.00000
    350       4.0037      1.00000
    351       4.0097      1.00000
    352       4.0120      1.00000
    353       4.0711      1.00000
    354       4.0872      1.00000
    355       4.1110      1.00000
    356       4.1228      1.00000
    357       4.3030      1.00000
    358       4.3437      1.00000
    359       4.3785      1.00000
    360       4.3859      1.00000
    361       4.4009      1.00000
    362       4.4240      1.00000
    363       4.4318      1.00000
    364       4.4325      1.00000
    365       4.4540      1.00000
    366       4.4658      1.00000
    367       4.4881      1.00000
    368       4.4989      1.00000
    369       4.6189      1.00000
    370       4.6273      1.00000
    371       4.6626      1.00000
    372       4.6936      1.00000
    373       4.7247      1.00000
    374       4.7306      1.00000
    375       4.7432      1.00000
    376       4.7582      1.00000
    377       4.7612      1.00000
    378       4.7754      1.00000
    379       4.7894      1.00000
    380       4.7922      1.00000
    381       7.7536      1.00000
    382       8.4576      0.00000
    383       8.4641      0.00000
    384       8.4775      0.00000
    385       8.4858      0.00000
    386       8.5363      0.00000
    387       8.5549      0.00000
    388       8.5577      0.00000
    389       8.5634      0.00000
    390       8.5706      0.00000
    391       8.5859      0.00000
    392       8.6109      0.00000
    393       8.6132      0.00000
    394       8.6193      0.00000
    395       8.6332      0.00000
    396       8.6340      0.00000
    397       8.6438      0.00000
    398       8.6470      0.00000
    399       8.6510      0.00000
    400       8.6552      0.00000
    401       8.6595      0.00000
    402       8.6673      0.00000
    403       8.6698      0.00000
    404       8.6804      0.00000
    405       8.6871      0.00000
    406       8.6889      0.00000
    407       8.6972      0.00000
    408       8.6985      0.00000
    409       8.7026      0.00000
    410       8.7131      0.00000
    411       8.7348      0.00000
    412       8.7396      0.00000
    413       8.7422      0.00000
    414       8.7425      0.00000
    415       8.7505      0.00000
    416       8.7543      0.00000
    417       8.7589      0.00000
    418       8.7606      0.00000
    419       8.7679      0.00000
    420       8.7698      0.00000
    421       8.7730      0.00000
    422       8.7763      0.00000
    423       8.7804      0.00000
    424       8.7836      0.00000
    425       8.7877      0.00000
    426       8.7894      0.00000
    427       8.7977      0.00000
    428       8.8009      0.00000
    429       8.8036      0.00000
    430       8.8092      0.00000
    431       8.8151      0.00000
    432       8.8227      0.00000
    433       8.8253      0.00000
    434       8.8286      0.00000
    435       8.8379      0.00000
    436       8.8419      0.00000
    437       8.8428      0.00000
    438       8.8454      0.00000
    439       8.8567      0.00000
    440       8.8631      0.00000
    441       8.8660      0.00000
    442       8.8700      0.00000
    443       8.8729      0.00000
    444       8.8815      0.00000
    445       8.8866      0.00000
    446       8.8905      0.00000
    447       8.8976      0.00000
    448       8.9004      0.00000
    449       8.9066      0.00000
    450       8.9119      0.00000
    451       8.9174      0.00000
    452       8.9251      0.00000
    453       8.9288      0.00000
    454       8.9424      0.00000
    455       8.9438      0.00000
    456       8.9477      0.00000
    457       8.9533      0.00000
    458       8.9568      0.00000
    459       8.9617      0.00000
    460       8.9645      0.00000
    461       8.9730      0.00000
    462       8.9744      0.00000
    463       8.9759      0.00000
    464       8.9824      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
 21.766 -16.339   0.003  -0.002   0.004  -0.001   0.000  -0.004
-16.339   8.082  -0.002   0.001  -0.002   0.001  -0.001   0.002
  0.003  -0.002  10.603   0.003   0.002  -5.319  -0.003  -0.002
 -0.002   0.001   0.003  10.602   0.007  -0.003  -5.319  -0.006
  0.004  -0.002   0.002   0.007  10.603  -0.002  -0.006  -5.321
 -0.001   0.001  -5.319  -0.003  -0.002  14.045   0.002   0.001
  0.000  -0.001  -0.003  -5.319  -0.006   0.002  14.045   0.005
 -0.004   0.002  -0.002  -0.006  -5.321   0.001   0.005  14.046
  0.001  -0.000   0.001   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  -0.000  -0.000  -0.001   0.000  -0.000   0.001
  0.004  -0.002   0.000   0.001  -0.001  -0.000  -0.001  -0.000
  0.000   0.000  -0.001  -0.000   0.001   0.000  -0.000  -0.001
 -0.002   0.001  -0.002  -0.000  -0.002   0.002   0.000   0.001
 -0.004   0.001   0.001  -0.002  -0.000  -0.000   0.000   0.000
  0.001  -0.000   0.001   0.001   0.001  -0.000   0.000  -0.001
 -0.008   0.003  -0.000  -0.002   0.002   0.000   0.002  -0.000
 -0.000  -0.000   0.002   0.000  -0.002  -0.000   0.000   0.002
  0.000   0.000   0.013   0.001  -0.002  -0.004  -0.000   0.001
 -0.001   0.000   0.000   0.000  -0.000   0.002   0.000   0.001
 -0.000  -0.000   0.009  -0.001   0.000  -0.002   0.001  -0.000
 -0.001   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.002
  0.001  -0.000   0.000  -0.002   0.008  -0.000   0.003  -0.002
  0.000   0.000   0.002   0.001  -0.002  -0.001  -0.000   0.003
 -0.001   0.000  -0.001  -0.001  -0.011  -0.000   0.000   0.003
  0.000   0.000   0.013   0.001  -0.002  -0.004  -0.000   0.001
 -0.001   0.000   0.001   0.000  -0.000   0.002   0.000   0.001
 -0.000  -0.000   0.009  -0.001   0.000  -0.002   0.001  -0.000
 -0.001   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   0.003  -0.002
  0.000   0.000   0.002   0.001  -0.002  -0.001  -0.000   0.003
 -0.001   0.000  -0.001  -0.001  -0.010  -0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.762 -16.336   0.003  -0.002   0.004  -0.001   0.000  -0.004
-16.336   8.079  -0.002   0.001  -0.002   0.001  -0.001   0.002
  0.003  -0.002  10.601   0.002   0.002  -5.317  -0.002  -0.002
 -0.002   0.001   0.002  10.600   0.007  -0.002  -5.317  -0.006
  0.004  -0.002   0.002   0.007  10.599  -0.002  -0.006  -5.318
 -0.001   0.001  -5.317  -0.002  -0.002  14.044   0.002   0.001
  0.000  -0.001  -0.002  -5.317  -0.006   0.002  14.043   0.005
 -0.004   0.002  -0.002  -0.006  -5.318   0.001   0.005  14.045
  0.001  -0.000   0.001   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  -0.000  -0.000  -0.001   0.000  -0.000   0.001
  0.004  -0.002   0.000   0.001  -0.001  -0.000  -0.001   0.000
 -0.000   0.000  -0.001  -0.000   0.001   0.000  -0.000  -0.001
 -0.002   0.001  -0.002  -0.000  -0.002   0.002   0.000   0.001
 -0.003   0.001   0.001  -0.002  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.001   0.001   0.001  -0.000   0.000  -0.001
 -0.008   0.003  -0.000  -0.002   0.002   0.000   0.002  -0.000
  0.000  -0.000   0.002   0.000  -0.002  -0.000   0.000   0.002
  0.000   0.000   0.013   0.001  -0.001  -0.004  -0.000   0.001
 -0.001   0.001   0.000   0.000   0.000   0.002   0.001   0.000
 -0.000  -0.000   0.009  -0.001   0.000  -0.002   0.001  -0.000
 -0.001   0.000   0.001  -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
  0.000   0.000   0.002   0.001  -0.002  -0.001  -0.001   0.002
 -0.001   0.000  -0.001  -0.001  -0.010  -0.000   0.000   0.002
  0.000   0.000   0.013   0.001  -0.001  -0.004  -0.000   0.001
 -0.001   0.001   0.000   0.000   0.000   0.002   0.000   0.000
 -0.000  -0.000   0.009  -0.001   0.000  -0.002   0.001  -0.000
 -0.001   0.000   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   0.001  -0.002  -0.001  -0.001   0.002
 -0.001   0.000  -0.001  -0.001  -0.010  -0.000   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.308   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000  -0.001  -0.001   0.000   0.001  -0.000
 -0.308   0.935   0.004  -0.001   0.005  -0.001  -0.001  -0.002   0.014   0.018  -0.003   0.054   0.001   0.003   0.003  -0.001
  0.000   0.004   2.059   0.000   0.000  -0.082  -0.000  -0.000   0.003   0.003  -0.000  -0.005  -0.004   0.000   0.000   0.000
 -0.000  -0.001   0.000   2.059   0.001  -0.000  -0.082  -0.002  -0.004   0.002  -0.003   0.004  -0.003  -0.000  -0.000  -0.000
  0.000   0.005   0.000   0.001   2.060  -0.000  -0.002  -0.083   0.000  -0.003   0.001  -0.001  -0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.000  -0.000   0.018   0.000   0.000  -0.002  -0.002  -0.000   0.003   0.001  -0.000  -0.000  -0.000
 -0.000  -0.001  -0.000  -0.082  -0.002   0.000   0.018   0.001   0.002  -0.001   0.001  -0.002   0.001   0.000  -0.000   0.000
  0.000  -0.002  -0.000  -0.002  -0.083   0.000   0.001   0.018   0.000   0.002  -0.000  -0.001  -0.000   0.000   0.000  -0.000
 -0.000   0.014   0.003  -0.004   0.000  -0.002   0.002   0.000   0.757   0.057   0.004   0.020  -0.024   0.148   0.013   0.001
  0.001   0.018   0.003   0.002  -0.003  -0.002  -0.001   0.002   0.057   0.756   0.007   0.016   0.006   0.013   0.147   0.001
  0.000  -0.003  -0.000  -0.003   0.001  -0.000   0.001  -0.000   0.004   0.007   0.263  -0.004  -0.001   0.001   0.001   0.047
 -0.001   0.054  -0.005   0.004  -0.001   0.003  -0.002  -0.001   0.020   0.016  -0.004   0.758  -0.005   0.004   0.004  -0.001
 -0.001   0.001  -0.004  -0.003  -0.000   0.001   0.001  -0.000  -0.024   0.006  -0.001  -0.005   0.267  -0.005   0.001  -0.000
  0.000   0.003   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.148   0.013   0.001   0.004  -0.005   0.031   0.003   0.000
  0.001   0.003   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.013   0.147   0.001   0.004   0.001   0.003   0.030   0.000
 -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.001   0.047  -0.001  -0.000   0.000   0.000   0.008
  0.001   0.011  -0.000   0.000   0.000   0.001  -0.001  -0.000   0.004   0.004  -0.001   0.148  -0.001   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.005   0.001  -0.000  -0.001   0.047  -0.001   0.000  -0.000
  0.003  -0.015   0.255   0.012  -0.019  -0.159  -0.009   0.010   0.029   0.004   0.005   0.020  -0.017   0.006   0.002   0.001
  0.000  -0.090   0.044   0.013   0.014  -0.048  -0.014  -0.017   0.067   0.092   0.022  -0.005   0.094   0.015   0.021   0.004
 -0.001   0.013   0.182   0.004   0.005  -0.120  -0.009  -0.006   0.026   0.008   0.003  -0.014  -0.010   0.005   0.003   0.001
  0.001  -0.031   0.003  -0.313  -0.024   0.004   0.201   0.026   0.068  -0.006   0.015  -0.040   0.027   0.015  -0.000   0.003
 -0.000   0.038   0.004   0.011   0.179  -0.006  -0.013  -0.120   0.009  -0.014   0.029  -0.002   0.003   0.001  -0.003   0.006
  0.005  -0.036   0.017   0.014  -0.003  -0.005  -0.003   0.002   0.082  -0.025   0.002   0.010   0.002   0.017  -0.006   0.000
 -0.001  -0.037  -0.031  -0.020  -0.228   0.020   0.021   0.156  -0.018   0.114   0.006  -0.050   0.031  -0.003   0.024   0.001
 -0.004   0.016  -0.321  -0.016   0.024   0.181   0.010  -0.012  -0.032  -0.004  -0.006  -0.024   0.021  -0.007  -0.002  -0.001
 -0.001   0.095  -0.061  -0.019  -0.021   0.054   0.016   0.020  -0.071  -0.098  -0.024   0.004  -0.106  -0.016  -0.022  -0.005
  0.001  -0.014  -0.232  -0.008  -0.008   0.137   0.011   0.007  -0.029  -0.007  -0.003   0.014   0.011  -0.006  -0.003  -0.001
 -0.001   0.033  -0.002   0.396   0.034  -0.004  -0.229  -0.030  -0.074   0.007  -0.016   0.044  -0.031  -0.016   0.001  -0.003
  0.001  -0.042  -0.007  -0.016  -0.229   0.006   0.015   0.137  -0.010   0.015  -0.031   0.002  -0.004  -0.001   0.003  -0.006
 -0.005   0.038  -0.019  -0.015   0.005   0.006   0.003  -0.002  -0.090   0.027  -0.002  -0.011  -0.000  -0.018   0.006  -0.000
  0.001   0.041   0.039   0.029   0.292  -0.023  -0.024  -0.177   0.021  -0.125  -0.006   0.055  -0.034   0.003  -0.026  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.001   0.001   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  -0.000  -0.000  -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   0.001  -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  -0.001   0.001   0.001  -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  -0.000  -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   0.001  -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   0.000  -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   0.001  -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  -0.000   0.000   0.000   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     -32.53     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        2.031   5.845   0.939   0.781   9.597
    2        2.033   5.846   0.968   0.792   9.640
    3        2.033   5.846   0.955   0.790   9.624
    4        2.032   5.845   0.951   0.787   9.615
    5        2.030   5.844   0.931   0.775   9.580
    6        2.031   5.845   0.944   0.782   9.602
    7        2.033   5.847   0.953   0.786   9.620
    8        2.031   5.844   0.947   0.784   9.605
    9        2.071   5.809   0.773   1.163   9.817
   10        2.032   5.845   0.948   0.786   9.611
   11        2.030   5.843   0.931   0.777   9.581
   12        2.030   5.843   0.931   0.776   9.580
   13        2.032   5.846   0.949   0.783   9.610
   14        2.034   5.849   0.967   0.794   9.644
   15        2.032   5.845   0.946   0.788   9.610
   16        2.033   5.846   0.958   0.794   9.631
   17        2.071   5.816   0.767   1.155   9.809
   18        2.032   5.844   0.949   0.792   9.616
   19        2.032   5.847   0.951   0.784   9.614
   20        2.043   5.834   1.048   0.819   9.744
   21        2.042   5.836   1.026   0.817   9.721
   22        2.032   5.845   0.951   0.786   9.614
   23        2.032   5.845   0.947   0.784   9.609
   24        2.030   5.844   0.932   0.776   9.582
   25        2.033   5.848   0.960   0.789   9.631
   26        2.032   5.847   0.949   0.786   9.614
   27        2.030   5.844   0.942   0.778   9.595
   28        2.031   5.844   0.936   0.777   9.588
   29        2.032   5.846   0.948   0.784   9.610
   30        2.031   5.843   0.944   0.782   9.600
   31        2.032   5.846   0.949   0.783   9.611
   32        2.032   5.846   0.947   0.785   9.610
   33        1.575   3.500   0.000   0.000   5.075
   34        1.578   3.514   0.000   0.000   5.092
   35        1.577   3.508   0.000   0.000   5.086
   36        1.579   3.513   0.000   0.000   5.092
   37        1.579   3.521   0.000   0.000   5.099
   38        1.578   3.510   0.000   0.000   5.088
   39        1.578   3.507   0.000   0.000   5.085
   40        1.576   3.500   0.000   0.000   5.076
   41        1.576   3.502   0.000   0.000   5.078
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.508   0.000   0.000   5.084
   44        1.579   3.514   0.000   0.000   5.093
   45        1.576   3.503   0.000   0.000   5.079
   46        1.578   3.512   0.000   0.000   5.090
   47        1.576   3.498   0.000   0.000   5.075
   48        1.578   3.510   0.000   0.000   5.088
   49        1.578   3.508   0.000   0.000   5.086
   50        1.577   3.506   0.000   0.000   5.082
   51        1.577   3.506   0.000   0.000   5.083
   52        1.579   3.510   0.000   0.000   5.089
   53        1.577   3.508   0.000   0.000   5.085
   54        1.578   3.515   0.000   0.000   5.093
   55        1.577   3.510   0.000   0.000   5.088
   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   3.509   0.000   0.000   5.086
   59        1.576   3.505   0.000   0.000   5.080
   60        1.579   3.517   0.000   0.000   5.096
   61        1.576   3.503   0.000   0.000   5.079
   62        1.576   3.501   0.000   0.000   5.077
   63        1.578   3.512   0.000   0.000   5.090
   64        1.578   3.520   0.000   0.000   5.098
   65        1.578   3.506   0.000   0.000   5.084
   66        1.578   3.510   0.000   0.000   5.089
   67        1.578   3.509   0.000   0.000   5.086
   68        1.575   3.505   0.000   0.000   5.079
   69        1.577   3.510   0.000   0.000   5.087
   70        1.577   3.509   0.000   0.000   5.086
   71        1.574   3.492   0.000   0.000   5.066
   72        1.575   3.501   0.000   0.000   5.077
   73        1.578   3.511   0.000   0.000   5.089
   74        1.576   3.504   0.000   0.000   5.080
   75        1.577   3.504   0.000   0.000   5.081
   76        1.577   3.505   0.000   0.000   5.082
   77        1.577   3.521   0.000   0.000   5.098
   78        1.577   3.507   0.000   0.000   5.084
   79        1.576   3.504   0.000   0.000   5.080
   80        1.576   3.502   0.000   0.000   5.078
   81        1.578   3.510   0.000   0.000   5.088
   82        1.581   3.528   0.000   0.000   5.109
   83        1.575   3.485   0.000   0.000   5.060
   84        1.578   3.518   0.000   0.000   5.096
   85        1.577   3.510   0.000   0.000   5.087
   86        1.578   3.513   0.000   0.000   5.091
   87        1.578   3.510   0.000   0.000   5.087
   88        1.576   3.505   0.000   0.000   5.081
   89        1.577   3.507   0.000   0.000   5.085
   90        1.578   3.506   0.000   0.000   5.084
   91        1.577   3.503   0.000   0.000   5.079
   92        1.578   3.510   0.000   0.000   5.087
   93        1.577   3.503   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.506   0.000   0.000   5.083
--------------------------------------------------
tot        164.480 407.970  30.138  25.916 628.505



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.009   0.009
    2       -0.000  -0.000   0.000   0.006   0.006
    3       -0.000  -0.000   0.001   0.008   0.008
    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   0.001   0.001
    9       -0.003  -0.007   0.024   0.854   0.868
   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  -0.000  -0.006  -0.006
   15        0.000   0.000  -0.001  -0.008  -0.009
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.003   0.007  -0.023  -0.836  -0.849
   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  -0.009  -0.010
   21        0.000   0.000  -0.001  -0.005  -0.006
   22       -0.000   0.000  -0.000  -0.000  -0.000
   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   0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.009  -0.009
   27        0.000   0.000  -0.000  -0.002  -0.002
   28       -0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   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   0.000   0.000   0.000   0.000
   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  -0.000   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  -0.003   0.000   0.000  -0.003
   64       -0.001  -0.012   0.000   0.000  -0.012
   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  -0.003   0.000   0.000  -0.003
   72       -0.000  -0.005   0.000   0.000  -0.005
   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   0.005   0.000   0.000   0.005
   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   0.000   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  -0.000   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   0.002   0.003

    CHARGE:  cpu time      0.0747: real time      0.0747
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     54.6342: real time     54.6659
    FORNL :  cpu time      0.6468: real time      0.6477
    STRESS:  cpu time      1.9584: real time      1.9597
    FORCOR:  cpu time      0.2721: real time      0.2721
    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  -18358.55594-18351.15166-18359.16229    -0.38982     3.56735    37.11734
  Hartree  3573.37883  3594.51612  3590.02234    -6.69998     4.55086    20.35097
  E(xc)   -2770.45331 -2770.53094 -2770.54329     0.09862    -0.00960     0.06907
  Local   -1447.97550 -1477.13047 -1464.21073     9.44291    -8.58582   -58.37334
  n-local   722.88302   723.98414   724.25230    -1.75052     0.63443    -0.31258
  augment  -573.34513  -573.24539  -573.47550    -1.65046    -0.09410    -0.02745
  Kinetic 15517.01054 15515.60307 15514.81045     0.90568    -0.49636     1.44618
  Fock     -982.23738  -981.54100  -980.84323     2.42444     0.69173    -0.55695
  -------------------------------------------------------------------------------------
  Total      40.87723    40.67597    41.02214     2.38087     0.25848    -0.28676
  in kB      52.99412    52.73321    53.18199     3.08661     0.33509    -0.37176
  external pressure =       52.97 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
 -----------------------------------------------------------------------------------------------
   0.337E+01 -.241E+02 -.227E+02   -.330E+01 0.238E+02 0.230E+02   0.171E+00 0.281E-01 0.934E-04   -.682E-05 0.212E-04 0.210E-04
   0.207E+02 0.558E+01 -.280E+02   -.205E+02 -.558E+01 0.282E+02   0.144E+00 -.100E+00 0.924E-02   0.125E-03 -.546E-04 -.945E-05
   0.389E+02 -.339E+02 0.384E+01   -.387E+02 0.339E+02 -.417E+01   -.357E+00 0.204E+00 -.252E+00   0.161E-04 0.454E-04 0.461E-04
   -.919E+01 0.323E+00 0.306E+01   0.887E+01 0.430E+00 -.219E+01   -.110E-01 -.501E+00 -.607E+00   -.407E-06 0.594E-04 0.653E-05
   -.382E+02 -.342E+02 -.478E+02   0.380E+02 0.343E+02 0.486E+02   -.150E+00 0.149E+00 -.239E+00   -.128E-03 -.705E-04 -.160E-04
   0.429E+02 0.443E+02 -.360E+02   -.426E+02 -.438E+02 0.366E+02   -.118E+00 -.186E+00 -.440E+00   0.329E-04 0.240E-04 -.952E-04
   0.183E+01 -.545E+01 0.145E+01   -.237E+01 0.494E+01 -.109E+01   0.377E+00 0.289E+00 -.303E+00   0.572E-04 0.461E-04 -.275E-05
   -.352E+02 -.393E+02 -.390E+02   0.356E+02 0.400E+02 0.382E+02   -.311E+00 -.412E+00 0.662E+00   -.242E-05 0.203E-03 0.138E-03
   0.125E+03 -.975E+02 -.116E+03   -.125E+03 0.987E+02 0.117E+03   -.350E+00 -.524E+00 0.197E+00   -.165E-03 -.668E-03 0.597E-03
   0.465E+02 0.443E+02 -.433E+02   -.462E+02 -.445E+02 0.423E+02   -.160E+00 -.518E-01 0.512E+00   0.193E-03 -.250E-04 0.368E-04
   0.447E+02 -.416E+02 0.310E+02   -.442E+02 0.421E+02 -.313E+02   -.595E+00 -.140E+00 0.382E+00   -.101E-03 0.147E-03 -.567E-04
   0.492E+02 -.435E+02 0.365E+02   -.492E+02 0.431E+02 -.363E+02   -.766E-01 0.546E+00 0.284E-01   0.747E-04 -.745E-04 0.359E-05
   0.989E+01 -.553E+01 0.636E+00   -.101E+02 0.601E+01 -.298E+00   0.119E+00 -.233E+00 0.224E-01   0.415E-04 0.325E-04 -.435E-04
   -.219E+02 0.927E+01 -.133E+02   0.217E+02 -.930E+01 0.135E+02   -.122E+00 -.480E-01 -.127E+00   0.854E-05 -.663E-04 0.284E-04
   -.122E+02 0.147E+02 -.199E+01   0.123E+02 -.150E+02 0.228E+01   0.103E+00 0.945E-01 -.526E+00   -.674E-04 0.768E-04 -.592E-04
   -.323E+02 -.292E+02 -.267E+02   0.323E+02 0.294E+02 0.261E+02   -.249E+00 0.523E-02 0.350E+00   0.143E-03 0.298E-04 0.134E-03
   -.124E+03 0.121E+03 -.908E+02   0.124E+03 -.121E+03 0.918E+02   0.170E+00 -.219E+00 -.501E+00   -.854E-03 -.576E-03 0.202E-03
   0.357E+02 0.316E+02 -.389E+02   -.357E+02 -.316E+02 0.378E+02   -.765E-02 -.363E-01 0.832E+00   0.768E-04 0.196E-03 0.118E-04
   -.246E+02 -.131E+02 0.174E+01   0.245E+02 0.127E+02 -.178E+01   0.330E+00 0.328E+00 0.170E-01   0.758E-04 0.115E-03 -.990E-05
   -.140E+03 -.111E+03 0.128E+03   0.138E+03 0.109E+03 -.127E+03   0.171E+01 0.112E+01 -.132E+01   0.922E-04 0.126E-03 -.285E-03
   0.108E+03 0.121E+03 0.116E+03   -.107E+03 -.119E+03 -.114E+03   -.815E+00 -.157E+01 -.101E+01   0.245E-04 -.116E-03 0.246E-03
   0.109E+02 0.259E+02 -.129E+02   -.109E+02 -.257E+02 0.125E+02   0.153E-02 -.478E+00 0.462E+00   0.753E-04 0.534E-04 0.109E-04
   -.100E+02 -.404E+01 0.163E+02   0.101E+02 0.338E+01 -.162E+02   -.157E+00 0.184E+00 -.175E+00   -.310E-04 0.945E-04 -.112E-03
   0.296E+02 -.316E+02 0.468E+02   -.288E+02 0.312E+02 -.465E+02   -.250E+00 0.432E+00 -.290E+00   -.854E-04 -.545E-04 -.142E-03
   0.145E+02 -.350E+01 0.201E+02   -.141E+02 0.328E+01 -.199E+02   -.998E-01 0.345E+00 -.131E+00   0.752E-04 -.240E-04 -.324E-04
   -.222E+02 0.110E+02 -.114E+02   0.224E+02 -.116E+02 0.111E+02   -.566E-01 0.313E+00 0.145E+00   -.419E-04 0.224E-05 0.494E-04
   -.359E+02 0.325E+02 0.269E+02   0.358E+02 -.321E+02 -.269E+02   0.149E+00 -.377E+00 0.257E-01   0.936E-04 -.153E-03 -.607E-04
   -.380E+02 0.430E+02 0.177E+02   0.377E+02 -.428E+02 -.178E+02   0.367E+00 -.472E+00 0.259E+00   -.123E-03 0.841E-04 0.750E-04
   -.140E+02 -.103E+01 0.180E+02   0.135E+02 0.154E+01 -.173E+02   0.205E+00 -.306E+00 -.461E+00   0.717E-04 -.182E-04 -.985E-04
   -.390E+02 0.208E+02 0.481E+02   0.388E+02 -.204E+02 -.477E+02   0.344E+00 -.290E-01 -.706E+00   -.786E-04 -.101E-03 -.108E-03
   0.136E+02 0.139E+02 0.214E+02   -.140E+02 -.142E+02 -.210E+02   0.199E+00 -.165E+00 -.360E+00   -.456E-05 0.623E-04 -.290E-04
   -.509E+01 0.955E+01 0.125E+02   0.529E+01 -.981E+01 -.123E+02   -.135E+00 -.138E+00 -.288E+00   0.485E-05 0.200E-04 -.443E-04
   0.267E+01 0.640E+01 -.130E+01   -.214E+01 -.712E+01 0.790E+00   -.754E+00 0.594E+00 0.614E+00   0.106E-03 -.295E-04 0.518E-05
   -.360E+02 0.242E+02 0.916E+01   0.370E+02 -.241E+02 -.101E+02   -.104E+01 0.205E+00 0.839E+00   -.105E-03 -.131E-03 0.249E-04
   -.349E+02 -.633E+01 0.284E+02   0.359E+02 0.678E+01 -.292E+02   -.895E+00 -.641E+00 0.913E+00   0.259E-04 -.664E-04 -.844E-04
   0.303E+02 0.282E+02 -.233E+01   -.301E+02 -.277E+02 0.259E+01   -.123E+00 -.196E+00 -.473E-01   0.876E-04 0.422E-04 0.311E-04
   -.109E+01 0.670E+01 -.458E+01   0.116E+01 -.766E+01 0.481E+01   0.208E-01 0.644E+00 0.392E-01   0.206E-04 0.371E-04 0.102E-04
   -.368E+02 -.241E+02 0.101E+02   0.368E+02 0.245E+02 -.110E+02   0.161E+00 -.524E+00 0.101E+01   0.550E-04 0.884E-04 0.363E-04
   0.222E+02 0.178E+02 0.302E+02   -.211E+02 -.189E+02 -.303E+02   -.101E+01 0.775E+00 0.317E-01   -.819E-05 -.513E-04 -.355E-05
   0.427E+01 -.110E+01 0.240E+01   -.468E+01 0.141E+01 -.138E+01   0.266E+00 -.642E-01 -.108E+01   0.334E-04 -.591E-05 -.121E-04
   -.120E+02 -.342E+01 0.846E+01   0.120E+02 0.362E+01 -.871E+01   0.209E+00 -.198E+00 0.179E+00   -.195E-05 0.518E-04 -.218E-04
   -.832E+01 -.322E+01 -.180E+00   0.928E+01 0.435E+01 0.374E+00   -.673E+00 -.101E+01 -.413E+00   0.441E-04 -.174E-04 -.156E-04
   -.120E+02 -.263E+01 0.186E+01   0.117E+02 0.336E+01 -.178E+01   0.516E+00 -.610E+00 -.192E+00   -.302E-04 -.185E-04 -.316E-04
   -.477E+02 -.121E+02 -.268E+02   0.488E+02 0.136E+02 0.264E+02   -.859E+00 -.135E+01 0.228E+00   -.521E-04 -.313E-04 0.936E-04
   -.487E+01 -.166E+01 0.455E+01   0.499E+01 0.152E+01 -.495E+01   0.439E-01 0.381E+00 0.304E+00   -.103E-04 0.134E-03 0.293E-04
   0.417E+02 -.363E+02 0.109E+02   -.428E+02 0.374E+02 -.112E+02   0.102E+01 -.837E+00 0.149E+00   -.728E-04 -.193E-04 -.141E-05
   0.809E+01 0.219E+02 0.303E+02   -.869E+01 -.220E+02 -.314E+02   0.521E+00 0.901E-01 0.770E+00   -.419E-04 -.143E-04 0.191E-04
   0.909E+01 0.691E+01 0.101E+01   -.883E+01 -.768E+01 -.323E+00   -.121E+00 0.636E+00 -.652E+00   0.606E-05 0.402E-04 -.114E-04
   -.623E+01 -.731E+01 -.503E+01   0.710E+01 0.737E+01 0.656E+01   -.649E+00 -.259E+00 -.115E+01   0.481E-04 0.842E-05 -.244E-04
   -.807E+01 0.137E+01 -.671E+01   0.911E+01 -.130E+01 0.787E+01   -.879E+00 -.235E+00 -.839E+00   -.449E-04 -.295E-04 -.765E-04
   0.102E+02 0.959E+01 0.361E+00   -.100E+02 -.102E+02 0.349E+00   -.174E+00 0.486E+00 -.719E+00   0.249E-04 0.107E-04 -.202E-04
   0.924E+01 -.771E+01 -.345E+01   -.106E+02 0.875E+01 0.402E+01   0.117E+01 -.870E+00 -.431E+00   0.141E-04 0.212E-04 -.113E-04
   -.495E+01 -.646E+01 0.408E+00   0.424E+01 0.668E+01 -.485E+00   0.724E+00 -.335E+00 0.177E+00   -.103E-04 0.908E-05 -.351E-04
   0.403E+02 0.162E+02 -.430E+02   -.410E+02 -.167E+02 0.441E+02   0.377E+00 0.253E+00 -.943E+00   0.117E-03 -.839E-05 -.813E-05
   0.293E+00 0.617E+01 -.973E+01   -.359E+00 -.659E+01 0.964E+01   0.410E-01 0.399E+00 0.319E+00   0.342E-04 -.123E-04 0.157E-04
   0.141E+01 -.112E+02 -.280E+01   -.301E+01 0.123E+02 0.230E+01   0.134E+01 -.650E+00 0.477E+00   -.312E-04 0.596E-04 0.190E-04
   -.183E+02 -.187E+02 0.405E+02   0.198E+02 0.182E+02 -.425E+02   -.122E+01 0.315E+00 0.178E+01   -.534E-04 0.417E-04 -.889E-04
   0.142E+02 0.280E+01 -.128E+01   -.157E+02 -.340E+01 0.182E+01   0.115E+01 0.609E+00 -.500E+00   -.933E-05 0.440E-04 -.291E-04
   0.137E+02 0.308E+00 -.224E+01   -.137E+02 -.100E+01 0.229E+01   -.300E+00 0.516E+00 -.121E+00   0.113E-04 -.223E-04 -.324E-04
   0.140E+02 0.426E+02 -.315E+02   -.151E+02 -.442E+02 0.311E+02   0.101E+01 0.168E+01 0.838E-01   -.571E-05 0.390E-04 -.678E-04
   0.216E+02 -.371E+01 -.144E+02   -.226E+02 0.345E+01 0.147E+02   0.676E+00 0.767E-01 -.126E+00   0.176E-04 0.502E-04 0.158E-04
   0.344E+01 -.769E+01 -.155E+02   -.311E+01 0.753E+01 0.163E+02   -.109E+00 0.272E-01 -.270E+00   0.369E-04 -.676E-06 0.309E-04
   -.157E+02 -.442E+02 -.297E+02   0.168E+02 0.457E+02 0.295E+02   -.736E+00 -.113E+01 -.200E+00   -.297E-04 -.414E-04 0.114E-03
   0.973E+01 -.126E+02 -.188E+02   -.775E+01 0.116E+02 0.182E+02   -.158E+01 0.615E+00 0.362E+00   0.714E-05 -.777E-04 0.623E-04
   0.857E+01 0.176E+02 -.130E+02   -.937E+01 -.189E+02 0.125E+02   0.564E+00 0.875E+00 0.433E+00   0.680E-04 -.191E-04 0.341E-04
   0.108E+02 -.172E+02 -.948E+00   -.111E+02 0.173E+02 0.144E+01   -.126E+00 -.330E+00 -.108E+00   0.540E-04 0.114E-04 0.142E-04
   -.303E+02 -.139E+02 -.225E+02   0.318E+02 0.143E+02 0.237E+02   -.947E+00 -.215E+00 -.973E+00   -.743E-05 0.281E-04 0.574E-04
   0.440E+01 0.182E+01 -.830E+02   -.515E+01 -.118E+01 0.843E+02   0.583E+00 -.616E+00 -.132E+01   -.534E-04 0.296E-04 -.126E-03
   0.170E+02 0.141E+02 -.153E+02   -.165E+02 -.145E+02 0.148E+02   -.596E+00 0.356E+00 0.784E+00   0.555E-04 0.318E-04 -.169E-04
   -.447E+01 0.112E+01 0.918E+00   0.463E+01 -.166E+01 -.130E+01   -.684E-01 0.311E+00 0.415E+00   0.646E-05 0.285E-04 0.156E-04
   -.976E+01 -.842E+02 0.179E+02   0.100E+02 0.852E+02 -.188E+02   -.343E+00 -.684E+00 0.668E+00   -.701E-04 0.204E-03 -.328E-04
   0.801E+02 -.436E+01 0.813E+01   -.805E+02 0.539E+01 -.875E+01   0.451E+00 -.426E+00 0.928E+00   0.632E-04 -.141E-03 0.110E-03
   -.241E+01 0.194E+02 -.451E+01   0.276E+01 -.203E+02 0.446E+01   -.286E+00 0.787E+00 0.179E+00   0.517E-04 -.188E-04 0.446E-05
   0.257E+02 -.235E+02 0.190E+02   -.261E+02 0.241E+02 -.194E+02   0.157E+00 -.425E+00 0.356E+00   -.209E-04 0.256E-06 -.310E-04
   0.446E+01 0.506E+01 0.266E+02   -.492E+01 -.546E+01 -.278E+02   0.590E+00 0.196E+00 0.826E+00   0.593E-04 -.299E-04 -.229E-04
   0.260E+01 0.229E+00 -.861E+01   -.314E+01 -.339E+00 0.101E+02   0.554E+00 0.130E+00 -.129E+01   0.308E-04 0.104E-05 -.189E-04
   -.258E+02 0.175E+02 -.172E+02   0.257E+02 -.173E+02 0.170E+02   0.287E+00 0.462E-01 0.141E+00   -.906E-04 -.635E-04 0.165E-04
   -.704E+01 -.106E+02 -.148E+02   0.763E+01 0.116E+02 0.148E+02   -.639E+00 -.728E+00 -.285E-01   0.422E-05 0.817E-04 0.171E-04
   -.692E+02 -.111E+02 0.866E+01   0.681E+02 0.122E+02 -.899E+01   0.977E+00 -.116E+01 0.386E+00   0.204E-03 -.979E-04 -.734E-04
   0.895E+01 0.621E+02 0.219E+02   -.103E+02 -.609E+02 -.234E+02   0.149E+01 -.921E+00 0.111E+01   -.104E-03 0.158E-03 0.198E-03
   0.221E+02 -.188E+02 0.124E+02   -.222E+02 0.204E+02 -.138E+02   -.423E-01 -.915E+00 0.122E+01   0.113E-04 0.718E-04 0.422E-05
   0.461E+01 0.129E+02 -.110E+02   -.748E+01 -.162E+02 0.144E+02   0.226E+01 0.250E+01 -.255E+01   0.320E-04 0.460E-04 -.668E-04
   -.132E+00 -.346E+01 0.684E+02   -.532E+00 0.448E+01 -.671E+02   0.758E+00 -.106E+01 -.113E+01   -.775E-04 -.113E-03 -.931E-04
   0.368E+01 -.872E+01 0.379E+01   -.222E+01 0.110E+02 -.200E+01   -.117E+01 -.166E+01 -.156E+01   0.298E-04 0.911E-05 0.128E-04
   -.434E+01 0.103E+02 -.563E+00   0.510E+01 -.112E+02 0.105E+01   -.722E+00 0.680E+00 -.491E+00   0.241E-04 0.288E-04 -.142E-04
   -.676E+01 -.118E+02 -.236E+01   0.711E+01 0.117E+02 0.198E+01   -.288E+00 0.621E-01 0.206E+00   -.326E-04 -.167E-04 -.446E-04
   0.267E+02 0.637E+01 0.485E+00   -.272E+02 -.655E+01 -.598E+00   0.258E+00 -.490E-02 0.157E+00   0.225E-04 -.133E-04 -.478E-04
   -.204E+01 -.157E+01 0.781E+01   0.220E+01 0.151E+01 -.817E+01   -.154E+00 0.349E+00 0.326E+00   0.231E-04 -.360E-05 -.105E-04
   -.171E+02 -.228E+01 -.123E+01   0.172E+02 0.249E+01 0.119E+01   -.218E+00 -.283E-02 -.268E-01   -.186E-04 0.746E-04 0.345E-04
   -.180E+02 0.202E+02 0.133E+02   0.178E+02 -.212E+02 -.134E+02   0.325E+00 0.650E+00 -.408E-01   -.174E-04 -.274E-04 -.186E-04
   -.103E+01 -.290E+01 0.109E+02   0.132E+01 0.298E+01 -.106E+02   -.180E+00 0.125E+00 -.274E+00   -.260E-04 0.672E-04 -.147E-04
   -.192E+02 0.103E+02 -.371E+01   0.192E+02 -.113E+02 0.432E+01   0.240E+00 0.717E+00 -.753E+00   -.217E-04 -.274E-04 -.267E-04
   0.455E+01 0.109E+02 0.112E+02   -.449E+01 -.107E+02 -.127E+02   -.206E+00 -.146E+00 0.106E+01   -.160E-04 0.170E-06 -.497E-04
   0.337E+01 -.104E+02 0.140E+00   -.291E+01 0.109E+02 0.130E+00   -.617E+00 -.277E+00 -.321E+00   0.122E-04 0.254E-04 -.964E-05
   -.132E+02 0.721E+01 -.507E+01   0.138E+02 -.836E+01 0.556E+01   -.615E+00 0.108E+01 -.332E+00   -.164E-04 0.366E-04 -.304E-04
 -----------------------------------------------------------------------------------------------
   -.978E+00 0.393E+01 0.829E+01   0.142E-13 -.380E-12 -.567E-12   0.784E+00 -.326E+01 -.525E+01   -.455E-04 -.991E-04 0.105E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38169      0.04159     -0.02085         0.296285     -0.246488      0.304764
      8.03273      2.75044     -0.05746         0.322160     -0.131309      0.242600
      8.09922      0.02852      2.64518        -0.309573      0.239908     -0.682246
      0.02723      0.05824     10.68186        -0.360056      0.097795      0.061325
      2.70120      2.70237     -0.02323        -0.365734      0.270807      0.492223
      5.37695      5.39312      0.01161         0.125533      0.226469      0.003867
      8.07850      8.10616     10.70980        -0.042904     -0.144796     -0.033239
      2.69980     -0.00948      2.67637        -0.049889      0.088865      0.047210
      5.42965      2.64893      2.61569        -0.258053     -0.302997     -0.027744
      8.07312      5.41586      2.66539         0.098185     -0.224635     -0.390862
      5.39145     10.70235      5.33556        -0.287784      0.300024      0.167269
      8.05004      2.70474      5.29894        -0.071396      0.303529      0.205555
      8.05995      0.05600      7.98060        -0.062135      0.173987      0.378616
      0.00707      5.42240      0.01073        -0.280933     -0.089366      0.048446
      2.70557      8.07208      0.06629         0.180386     -0.143824     -0.399180
      0.04117      2.72676      2.62372        -0.236361      0.155151     -0.125863
      2.63760      5.41472      2.69570        -0.100561     -0.063799     -0.518143
      5.39594      8.02419      2.66334         0.036703      0.040671     -0.108354
     -0.02290      0.05095      5.31243         0.277503      0.019146     -0.026859
      2.57872      2.61619      5.43906         0.401141      0.382577     -0.495646
      5.44493      5.46476      5.44209        -0.061254     -0.058406      0.333537
      8.06814      8.10497      5.33294         0.023660     -0.463617      0.260558
      2.70395      0.05147      8.06292        -0.090703     -0.443143     -0.067412
      5.35099      2.71262      8.00601         0.424419      0.145300     -0.099113
      8.04052      5.39974      8.05291         0.240282      0.238766      0.084309
      0.00072      8.09475      2.68071         0.172863     -0.220734     -0.197011
     -0.00985      5.43608      5.38023         0.106929     -0.106224      0.050640
      2.66388      8.08773      5.39775         0.104302     -0.447999      0.211662
     -0.02364      2.76972      8.03637        -0.284968      0.118360      0.075831
      2.64803      5.41931      8.09924         0.171744      0.453974     -0.456650
      5.38362      8.11018      8.09296        -0.188544     -0.435234     -0.027405
      0.00999      8.13430      8.06761         0.033128     -0.457306     -0.204870
      9.44494      4.10633      4.02012        -0.343435     -0.042652      0.207200
      1.29465      6.73693      4.09461        -0.228519      0.389325      0.032353
      1.30387      4.13096      6.73658        -0.043763     -0.298813      0.204455
      6.72004      6.65702      3.97978         0.029712      0.253939      0.211705
      9.38890      9.48830      3.97176         0.105991     -0.227130      0.282473
      1.33877      1.34264      3.94792         0.150539     -0.271721      0.306930
      6.70239      4.06279      6.70184        -0.064742     -0.205218      0.002740
      9.40657      6.75924      6.70903        -0.102588      0.249956     -0.231384
      1.30665      9.50502      6.71837         0.212343     -0.023423     -0.059342
      9.35144      4.05262      9.41966         0.196226     -0.027064     -0.283475
      1.33657      6.78042      9.42964         0.219072      0.035132     -0.133282
      1.33134      3.97693      1.30405         0.102212      0.007252     -0.131462
      4.01856      9.31391      4.02275         0.181010      0.308423     -0.045099
      6.80007      1.20883      4.05859         0.061290      0.136852     -0.138264
      4.04715      6.72901      6.86967        -0.000839      0.095418     -0.231066
      6.69350      9.41646      6.68541         0.113700     -0.025738     -0.069216
      9.37596      1.43945      6.56943         0.131417     -0.248176      0.220313
      3.99350      4.06835      9.26764         0.035082     -0.204738      0.201500
      6.71997      6.77354      9.37750        -0.091133     -0.040144     -0.113917
      9.43334      9.42751      9.34028        -0.010987      0.042595      0.076283
      1.36483      1.43939      9.31044         0.114379     -0.164518      0.129897
      6.81768      4.13908      1.26478        -0.262534     -0.218447      0.070159
      9.39733      6.80288      1.31488        -0.015318      0.037387      0.269844
      1.39621      9.36743      1.35075        -0.061320      0.301494      0.049215
      4.00574      1.35988      6.76925         0.031262     -0.134017      0.051097
      4.08307      9.44108      9.39415        -0.180834      0.112015     -0.028535
      6.74363      1.41462      9.34087        -0.364743     -0.109847     -0.086110
      4.08656      6.72335      1.41896         0.020253      0.358996     -0.233780
      6.77627      9.45788      1.30751        -0.224321     -0.176450      0.182335
      9.34795      1.43067      1.18764         0.220029     -0.137751      0.441615
      3.90950      1.25832      1.35815         0.286909      0.196995     -0.474963
      6.68684      1.38617      1.29024         0.172184     -0.258657     -0.183424
      9.44407      4.14061      1.36767        -0.154280     -0.265626     -0.052066
      9.45932      1.43585      3.88533        -0.454754     -0.282719      0.366914
      1.27244      1.31522      1.27132         0.393554      0.068188      0.091545
      4.05797      4.01999      1.32352        -0.078533     -0.067684     -0.217657
      6.75375      6.77032      1.27976        -0.219243      0.033547      0.401304
      9.44704      9.48740      1.30060         0.085660     -0.193884      0.095430
      4.03533      1.36022      4.11451        -0.146212      0.228366     -0.118448
      6.62702      3.97613      4.01366         0.136542      0.565363      0.472407
      9.37389      6.79555      3.99850         0.022361      0.037162      0.164168
      6.70652      1.35661      6.68101        -0.195062      0.141827     -0.046062
      9.34682      4.09758      6.73445         0.222434     -0.188760     -0.236894
      9.41246      1.36676      9.26111         0.101623      0.043715      0.007740
      1.30662      6.72503      1.36347         0.216500      0.201841     -0.041380
      4.09899      9.37066      1.34440        -0.150676      0.091256     -0.000891
      1.44919      3.99135      4.07446         0.012033     -0.169286      0.127503
      4.01361      6.56448      4.19065         0.345953      0.167163     -0.203330
      6.73166      9.27414      3.99943        -0.136763      0.576731      0.055780
      1.32085      1.44197      6.64896        -0.282277     -0.445511      0.388869
      3.98158      4.05611      6.45510         0.210616     -0.187648     -0.051544
      6.72068      6.72786      6.68744         0.115170      0.375255     -0.016602
      9.38157      9.47644      6.65768        -0.063670     -0.124781     -0.081345
      4.05471      1.40043      9.42545         0.014118     -0.048717     -0.142184
      6.67773      4.09318      9.34065        -0.216542     -0.194991      0.068069
      9.39796      6.70992      9.37683        -0.006316      0.347104      0.011149
      1.34939      9.38845      4.04303        -0.144800      0.218353     -0.051658
      1.33504      6.82422      6.75874         0.150966     -0.220649     -0.079602
      4.00823      9.39650      6.70752         0.074750      0.238221     -0.001956
      1.29634      4.11281      9.41065         0.296122     -0.236856     -0.257416
      4.04084      6.74570      9.51897        -0.171786      0.014946     -0.274394
      6.77288      9.44251      9.36720        -0.254126      0.193464     -0.097147
      1.40276      9.45544      9.38982        -0.076272      0.097882      0.115090
 -----------------------------------------------------------------------------------
    total drift:                                0.015603     -0.022034      0.050909


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1020.32527994 eV

  energy  without entropy=    -1020.32527994  energy(sigma->0) =    -1020.32527994

 d Force = 0.2360133E-01[ 0.679E-03, 0.465E-01]  d Energy = 0.2388421E-01-0.283E-03
 d Force = 0.3940770E+01[ 0.359E+01, 0.429E+01]  d Ewald  = 0.3940929E+01-0.159E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9598: real time      3.9617


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0275: real time      0.0669
    FEWALD:  cpu time      0.0042: real time      0.0042

 real space projection operators:
  total allocation   :      64554.25 KBytes
  max/ min on nodes  :       4811.56       3677.38

    ORTHCH:  cpu time      0.2137: real time      0.2137
     LOOP+:  cpu time   1268.5299: real time   1269.8351


--------------------------------------- Ionic step       19  -------------------------------------------




--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2667: real time      0.2672
    SETDIJ:  cpu time      3.6923: real time      3.6938
     EDDAV:  cpu time     25.8667: real time     25.8846
       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     29.9047: real time     29.9246

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3190531E+01  (-0.2133182E+02)
 number of electron     762.0000002 magnetization       0.0000001
 augmentation part      -16.3785140 magnetization       0.0054470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10742.79771882
  -exchange      EXHF   =      2069.12600360
  -V(xc)+E(xc)   XCENC  =      1528.39447738
  PAW double counting   =     61138.94641031   -60530.81937334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4688.99712934
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.13474754 eV

  energy without entropy =    -1017.13474754  energy(sigma->0) =    -1017.13474754
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2963
    SETDIJ:  cpu time      3.6900: real time      3.6913
     EDDAV:  cpu time     27.3648: real time     27.3837
       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     31.4142: real time     31.4508

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.3383742E+01  (-0.1513891E+01)
 number of electron     762.0000000 magnetization       0.0000000
 augmentation part      -16.3306486 magnetization       0.0082551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10736.66639744
  -exchange      EXHF   =      2068.78457350
  -V(xc)+E(xc)   XCENC  =      1528.10047788
  PAW double counting   =     61158.86285834   -60550.58970971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4698.02287498
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.51848974 eV

  energy without entropy =    -1020.51848974  energy(sigma->0) =    -1020.51848974
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2944
    SETDIJ:  cpu time      3.7230: real time      3.7249
     EDDAV:  cpu time     27.8914: real time     27.9122
       DOS:  cpu time      0.0013: 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     31.9723: real time     32.0106

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.2212663E+00  (-0.1314377E+00)
 number of electron     761.9999999 magnetization       0.0000001
 augmentation part      -16.2727904 magnetization       0.0093958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10740.63785110
  -exchange      EXHF   =      2070.24882971
  -V(xc)+E(xc)   XCENC  =      1528.34980056
  PAW double counting   =     61138.46492023   -60530.12159331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.05644480
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73975604 eV

  energy without entropy =    -1020.73975604  energy(sigma->0) =    -1020.73975604
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2948
    SETDIJ:  cpu time      3.7219: real time      3.7236
     EDDAV:  cpu time     27.9952: real time     28.0128
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0759: real time     32.1096

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) : 0.1619665E-01  (-0.2962203E-01)
 number of electron     761.9999998 magnetization       0.0000001
 augmentation part      -16.2617992 magnetization       0.0064256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10742.41535640
  -exchange      EXHF   =      2069.84826320
  -V(xc)+E(xc)   XCENC  =      1528.42263062
  PAW double counting   =     61117.70941991   -60509.46201320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4693.83908618
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.72355939 eV

  energy without entropy =    -1020.72355939  energy(sigma->0) =    -1020.72355939
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2775: real time      0.2929
    SETDIJ:  cpu time      3.7153: real time      3.7172
     EDDAV:  cpu time     27.7272: real time     27.7465
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7982: real time     31.8348

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.4754098E-02  (-0.1223670E-01)
 number of electron     761.9999998 magnetization       0.0000001
 augmentation part      -16.2776181 magnetization       0.0039334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10742.47107440
  -exchange      EXHF   =      2069.60291523
  -V(xc)+E(xc)   XCENC  =      1528.39974943
  PAW double counting   =     61105.41808160   -60497.28761541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4693.40295260
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.72831349 eV

  energy without entropy =    -1020.72831349  energy(sigma->0) =    -1020.72831349
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2950
    SETDIJ:  cpu time      3.7272: real time      3.7293
     EDDAV:  cpu time     28.1630: real time     28.1827
       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     32.2645: real time     32.2863

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.5053871E-03  (-0.4317828E-02)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2749250 magnetization       0.0026783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.02817909
  -exchange      EXHF   =      2069.80493270
  -V(xc)+E(xc)   XCENC  =      1528.43097050
  PAW double counting   =     61096.76670439   -60488.66526139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4693.05056867
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.72881888 eV

  energy without entropy =    -1020.72881888  energy(sigma->0) =    -1020.72881888
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2951
    SETDIJ:  cpu time      3.7221: real time      3.7240
     EDDAV:  cpu time     28.1129: real time     28.1327
       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     32.1951: real time     32.2309

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) :-0.1229584E-02  (-0.1752567E-02)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2759435 magnetization       0.0025971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.03487670
  -exchange      EXHF   =      2069.70598141
  -V(xc)+E(xc)   XCENC  =      1528.42551084
  PAW double counting   =     61091.46239335   -60483.38584874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.91579129
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73004846 eV

  energy without entropy =    -1020.73004846  energy(sigma->0) =    -1020.73004846
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2951
    SETDIJ:  cpu time      3.7108: real time      3.7123
     EDDAV:  cpu time     28.2831: real time     28.3039
       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     32.3505: real time     32.3898

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) :-0.3990294E-03  (-0.6145823E-03)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2754714 magnetization       0.0026770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.14949535
  -exchange      EXHF   =      2069.73968758
  -V(xc)+E(xc)   XCENC  =      1528.43234407
  PAW double counting   =     61088.28518027   -60480.22204509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.82870163
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73044749 eV

  energy without entropy =    -1020.73044749  energy(sigma->0) =    -1020.73044749
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3133: real time      0.3318
    SETDIJ:  cpu time      3.7507: real time      3.7526
     EDDAV:  cpu time     28.1064: real time     28.1255
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0761: real time      0.0761
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2487: real time     32.2882

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.2099887E-03  (-0.2870840E-03)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2770976 magnetization       0.0026595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.11167343
  -exchange      EXHF   =      2069.70516996
  -V(xc)+E(xc)   XCENC  =      1528.42855256
  PAW double counting   =     61086.19132607   -60478.13731463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.81930068
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73065748 eV

  energy without entropy =    -1020.73065748  energy(sigma->0) =    -1020.73065748
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2950
    SETDIJ:  cpu time      3.7054: real time      3.7073
     EDDAV:  cpu time     28.2971: real time     28.3204
       DOS:  cpu time      0.0106: real time      0.0112
    CHARGE:  cpu time      0.0841: real time      0.0853
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.3782: real time     32.4217

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.8621104E-04  (-0.1185531E-03)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2758093 magnetization       0.0022918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.17086411
  -exchange      EXHF   =      2069.73594824
  -V(xc)+E(xc)   XCENC  =      1528.43329458
  PAW double counting   =     61085.08589648   -60477.03504984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.79255171
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73074369 eV

  energy without entropy =    -1020.73074369  energy(sigma->0) =    -1020.73074369
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3034: real time      0.3059
    SETDIJ:  cpu time      3.7173: real time      3.7190
     EDDAV:  cpu time     28.1914: real time     28.2114
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2898: real time     32.3140

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.4652130E-04  (-0.5704002E-04)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2761241 magnetization       0.0019146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.15064210
  -exchange      EXHF   =      2069.71416766
  -V(xc)+E(xc)   XCENC  =      1528.43082992
  PAW double counting   =     61084.28608090   -60476.24010856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.78370070
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73079021 eV

  energy without entropy =    -1020.73079021  energy(sigma->0) =    -1020.73079021
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2950
    SETDIJ:  cpu time      3.7177: real time      3.7195
     EDDAV:  cpu time     28.2394: real time     28.2585
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.3132: real time     32.3511

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.2246278E-04  (-0.2781046E-04)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2754428 magnetization       0.0016256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.18442847
  -exchange      EXHF   =      2069.73035053
  -V(xc)+E(xc)   XCENC  =      1528.43293398
  PAW double counting   =     61083.98751811   -60475.94431237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.76545712
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73081267 eV

  energy without entropy =    -1020.73081267  energy(sigma->0) =    -1020.73081267
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2952
    SETDIJ:  cpu time      3.7212: real time      3.7230
     EDDAV:  cpu time     27.8513: real time     27.8689
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.9461: real time     31.9655

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.1366634E-04  (-0.1512157E-04)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2754490 magnetization       0.0014136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.19200854
  -exchange      EXHF   =      2069.72247176
  -V(xc)+E(xc)   XCENC  =      1528.43237500
  PAW double counting   =     61083.69063454   -60475.65017038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.74671140
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73082634 eV

  energy without entropy =    -1020.73082634  energy(sigma->0) =    -1020.73082634
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2951
    SETDIJ:  cpu time      3.7197: real time      3.7217
     EDDAV:  cpu time     27.3826: real time     27.4018
       DOS:  cpu time      0.0015: real time      0.0017
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4619: real time     31.4975

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.7703608E-05  (-0.8319616E-05)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2752838 magnetization       0.0012437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.20422708
  -exchange      EXHF   =      2069.72593634
  -V(xc)+E(xc)   XCENC  =      1528.43287145
  PAW double counting   =     61083.60901914   -60475.57057372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.73644284
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73083404 eV

  energy without entropy =    -1020.73083404  energy(sigma->0) =    -1020.73083404
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2772: real time      0.2957
    SETDIJ:  cpu time      3.7169: real time      3.7183
     EDDAV:  cpu time     27.0797: real time     27.1021
       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     31.1533: real time     31.1955

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.5415787E-05  (-0.5082717E-05)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2751034 magnetization       0.0010966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.21693624
  -exchange      EXHF   =      2069.72581726
  -V(xc)+E(xc)   XCENC  =      1528.43317312
  PAW double counting   =     61083.50753395   -60475.47026859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.72274163
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73083946 eV

  energy without entropy =    -1020.73083946  energy(sigma->0) =    -1020.73083946
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2946
    SETDIJ:  cpu time      3.7169: real time      3.7188
     EDDAV:  cpu time     26.8515: real time     26.8692
       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     30.9266: real time     30.9618

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.3726364E-05  (-0.3356749E-05)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2749194 magnetization       0.0009440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.22178174
  -exchange      EXHF   =      2069.72549316
  -V(xc)+E(xc)   XCENC  =      1528.43330722
  PAW double counting   =     61083.50432029   -60475.46836220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.71640259
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73084319 eV

  energy without entropy =    -1020.73084319  energy(sigma->0) =    -1020.73084319
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2946
    SETDIJ:  cpu time      3.7235: real time      3.7255
     EDDAV:  cpu time     25.5789: real time     25.5954
       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     29.6598: real time     29.6948

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2919616E-05  (-0.2237783E-05)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2748267 magnetization       0.0008395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.22751970
  -exchange      EXHF   =      2069.72557822
  -V(xc)+E(xc)   XCENC  =      1528.43345195
  PAW double counting   =     61083.47975546   -60475.44486038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.70983433
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73084610 eV

  energy without entropy =    -1020.73084610  energy(sigma->0) =    -1020.73084610
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2945: real time      0.2951
    SETDIJ:  cpu time      3.7183: real time      3.7199
     EDDAV:  cpu time     25.5306: real time     25.5494
       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     29.6225: real time     29.6435

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2471180E-05  (-0.1796168E-05)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2746938 magnetization       0.0007467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.23177773
  -exchange      EXHF   =      2069.72578504
  -V(xc)+E(xc)   XCENC  =      1528.43359761
  PAW double counting   =     61083.47764138   -60475.44359079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.70508677
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73084858 eV

  energy without entropy =    -1020.73084858  energy(sigma->0) =    -1020.73084858
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2774: real time      0.2938
    SETDIJ:  cpu time      3.7240: real time      3.7260
     EDDAV:  cpu time     25.3072: real time     25.3240
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0772
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.3881: real time     29.4231

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2226484E-05  (-0.1499766E-05)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2746376 magnetization       0.0006699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.23517421
  -exchange      EXHF   =      2069.72567681
  -V(xc)+E(xc)   XCENC  =      1528.43369080
  PAW double counting   =     61083.47837053   -60475.44510950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.70088790
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73085080 eV

  energy without entropy =    -1020.73085080  energy(sigma->0) =    -1020.73085080
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2770: real time      0.2954
    SETDIJ:  cpu time      3.7192: real time      3.7208
     EDDAV:  cpu time     25.2934: real time     25.3110
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0760: real time      0.0760
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.3677: real time     29.4054

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.2038460E-05  (-0.1288153E-05)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2745637 magnetization       0.0006103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.23759133
  -exchange      EXHF   =      2069.72572446
  -V(xc)+E(xc)   XCENC  =      1528.43377414
  PAW double counting   =     61083.48447257   -60475.45178789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.69802747
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73085284 eV

  energy without entropy =    -1020.73085284  energy(sigma->0) =    -1020.73085284
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2955
    SETDIJ:  cpu time      3.7186: real time      3.7205
     EDDAV:  cpu time     25.2911: real time     25.3082
       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     29.3688: real time     29.4029

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1893918E-05  (-0.1133745E-05)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2745292 magnetization       0.0005554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.23932210
  -exchange      EXHF   =      2069.72563329
  -V(xc)+E(xc)   XCENC  =      1528.43383066
  PAW double counting   =     61083.48946960   -60475.45728857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.69576029
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73085473 eV

  energy without entropy =    -1020.73085473  energy(sigma->0) =    -1020.73085473
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2949
    SETDIJ:  cpu time      3.7520: real time      3.7538
     EDDAV:  cpu time     25.2973: real time     25.3148
       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     29.4062: real time     29.4429

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1780797E-05  (-0.1026922E-05)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2744817 magnetization       0.0005092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.24056081
  -exchange      EXHF   =      2069.72568367
  -V(xc)+E(xc)   XCENC  =      1528.43388309
  PAW double counting   =     61083.49518497   -60475.46338214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.69424796
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73085652 eV

  energy without entropy =    -1020.73085652  energy(sigma->0) =    -1020.73085652
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2943: real time      0.2944
    SETDIJ:  cpu time      3.7205: real time      3.7225
     EDDAV:  cpu time     25.2759: real time     25.2929
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.3689: real time     29.3880

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1676894E-05  (-0.9362295E-06)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2744623 magnetization       0.0004763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.24146480
  -exchange      EXHF   =      2069.72565788
  -V(xc)+E(xc)   XCENC  =      1528.43391832
  PAW double counting   =     61083.49951049   -60475.46804230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.69302044
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73085819 eV

  energy without entropy =    -1020.73085819  energy(sigma->0) =    -1020.73085819
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2947
    SETDIJ:  cpu time      3.7198: real time      3.7215
     EDDAV:  cpu time     25.1596: real time     25.1776
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.2365: real time     29.2730

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1591623E-05  (-0.8744406E-06)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2744438 magnetization       0.0004369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.24219970
  -exchange      EXHF   =      2069.72568654
  -V(xc)+E(xc)   XCENC  =      1528.43394684
  PAW double counting   =     61083.50317613   -60475.47196119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.69209106
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73085978 eV

  energy without entropy =    -1020.73085978  energy(sigma->0) =    -1020.73085978
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2944: real time      0.2949
    SETDIJ:  cpu time      3.7230: real time      3.7243
     EDDAV:  cpu time     25.2550: real time     25.2747
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.3518: real time     29.3733

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1519905E-05  (-0.8236618E-06)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2744358 magnetization       0.0004145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.24276550
  -exchange      EXHF   =      2069.72568519
  -V(xc)+E(xc)   XCENC  =      1528.43395946
  PAW double counting   =     61083.50548627   -60475.47446087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.69134852
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73086130 eV

  energy without entropy =    -1020.73086130  energy(sigma->0) =    -1020.73086130
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2947
    SETDIJ:  cpu time      3.7226: real time      3.7245
     EDDAV:  cpu time     25.0955: real time     25.1123
       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     29.1755: real time     29.2101

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1452828E-05  (-0.7772815E-06)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2744251 magnetization       0.0003832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.24318736
  -exchange      EXHF   =      2069.72568978
  -V(xc)+E(xc)   XCENC  =      1528.43397506
  PAW double counting   =     61083.50710836   -60475.47622138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.69080989
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73086276 eV

  energy without entropy =    -1020.73086276  energy(sigma->0) =    -1020.73086276
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.3130
    SETDIJ:  cpu time      3.7197: real time      3.7216
     EDDAV:  cpu time     25.1836: real time     25.2024
       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     29.2615: real time     29.3168

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1387196E-05  (-0.7375772E-06)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2744161 magnetization       0.0003684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.24348397
  -exchange      EXHF   =      2069.72569374
  -V(xc)+E(xc)   XCENC  =      1528.43398097
  PAW double counting   =     61083.50843777   -60475.47764722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.69042811
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73086414 eV

  energy without entropy =    -1020.73086414  energy(sigma->0) =    -1020.73086414
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2935
    SETDIJ:  cpu time      3.7148: real time      3.7167
     EDDAV:  cpu time     25.0454: real time     25.0629
       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     29.1192: real time     29.1528

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1327828E-05  (-0.6981860E-06)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2744112 magnetization       0.0003489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.24370169
  -exchange      EXHF   =      2069.72570151
  -V(xc)+E(xc)   XCENC  =      1528.43399725
  PAW double counting   =     61083.50931939   -60475.47861765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.69014696
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73086547 eV

  energy without entropy =    -1020.73086547  energy(sigma->0) =    -1020.73086547
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2943: real time      0.2950
    SETDIJ:  cpu time      3.7193: real time      3.7208
     EDDAV:  cpu time     25.0022: real time     25.0206
       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     29.0955: real time     29.1161

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1271763E-05  (-0.6659260E-06)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2744088 magnetization       0.0003330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.24390132
  -exchange      EXHF   =      2069.72571669
  -V(xc)+E(xc)   XCENC  =      1528.43400047
  PAW double counting   =     61083.50973480   -60475.47909436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.68990569
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73086674 eV

  energy without entropy =    -1020.73086674  energy(sigma->0) =    -1020.73086674
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2939: real time      0.2946
    SETDIJ:  cpu time      3.7520: real time      3.7535
     EDDAV:  cpu time     25.0955: real time     25.1127
       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     29.2199: real time     29.2393

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1221606E-05  (-0.6364945E-06)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2744072 magnetization       0.0003190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.24407814
  -exchange      EXHF   =      2069.72572883
  -V(xc)+E(xc)   XCENC  =      1528.43400733
  PAW double counting   =     61083.50979684   -60475.47920809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.68969740
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73086797 eV

  energy without entropy =    -1020.73086797  energy(sigma->0) =    -1020.73086797
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2832: real time      0.2949
    SETDIJ:  cpu time      3.7246: real time      3.7265
     EDDAV:  cpu time     25.0870: real time     25.1034
       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     29.1734: real time     29.2034

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1172215E-05  (-0.6113315E-06)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2744047 magnetization       0.0003106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.24422863
  -exchange      EXHF   =      2069.72573651
  -V(xc)+E(xc)   XCENC  =      1528.43400711
  PAW double counting   =     61083.50972116   -60475.47916468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.68952327
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73086914 eV

  energy without entropy =    -1020.73086914  energy(sigma->0) =    -1020.73086914
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2948: real time      0.2949
    SETDIJ:  cpu time      3.7152: real time      3.7171
     EDDAV:  cpu time     25.0561: real time     25.0721
       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     29.1456: real time     29.1636

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1131873E-05  (-0.5896838E-06)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2744004 magnetization       0.0002959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.24434083
  -exchange      EXHF   =      2069.72573878
  -V(xc)+E(xc)   XCENC  =      1528.43401173
  PAW double counting   =     61083.50962241   -60475.47909557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.68938947
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73087027 eV

  energy without entropy =    -1020.73087027  energy(sigma->0) =    -1020.73087027
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2774: real time      0.2948
    SETDIJ:  cpu time      3.7186: real time      3.7205
     EDDAV:  cpu time     25.0751: real time     25.0907
       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     29.1497: real time     29.1846

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1083023E-05  (-0.5616002E-06)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2744020 magnetization       0.0002877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.24441919
  -exchange      EXHF   =      2069.72573813
  -V(xc)+E(xc)   XCENC  =      1528.43401019
  PAW double counting   =     61083.50962495   -60475.47911910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.68928900
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73087135 eV

  energy without entropy =    -1020.73087135  energy(sigma->0) =    -1020.73087135
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2775: real time      0.2959
    SETDIJ:  cpu time      3.7199: real time      3.7212
     EDDAV:  cpu time     24.9869: real time     25.0026
       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     29.0636: real time     29.0990

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1041551E-05  (-0.5380807E-06)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2744011 magnetization       0.0002790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.24449450
  -exchange      EXHF   =      2069.72574978
  -V(xc)+E(xc)   XCENC  =      1528.43401457
  PAW double counting   =     61083.50945002   -60475.47896158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.68921335
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73087239 eV

  energy without entropy =    -1020.73087239  energy(sigma->0) =    -1020.73087239
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2943: real time      0.2949
    SETDIJ:  cpu time      3.7226: real time      3.7239
     EDDAV:  cpu time     24.9513: real time     24.9663
       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     29.0480: real time     29.0649

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1002447E-05  (-0.5196184E-06)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2744006 magnetization       0.0002743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.24457883
  -exchange      EXHF   =      2069.72576032
  -V(xc)+E(xc)   XCENC  =      1528.43401399
  PAW double counting   =     61083.50921797   -60475.47874079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.68912873
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73087340 eV

  energy without entropy =    -1020.73087340  energy(sigma->0) =    -1020.73087340
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2947
    SETDIJ:  cpu time      3.7160: real time      3.7176
     EDDAV:  cpu time     25.0459: real time     25.0650
       DOS:  cpu time      0.0012: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.0420: real time     29.0784

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.9681462E-06  (-0.5002146E-06)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2744006 magnetization       0.0002743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55085.10037533
  -Hartree energ DENC   =    -10743.24464567
  -exchange      EXHF   =      2069.72576527
  -V(xc)+E(xc)   XCENC  =      1528.43401736
  PAW double counting   =     61083.50899287   -60475.47852899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.68905787
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73087436 eV

  energy without entropy =    -1020.73087436  energy(sigma->0) =    -1020.73087436
  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 -73.6180       2 -73.5588       3 -73.5846       4 -73.6482       5 -73.6559
       6 -73.6394       7 -73.6110       8 -73.6552       9 -69.9214      10 -73.5959
      11 -73.7174      12 -73.7021      13 -73.7174      14 -73.6249      15 -73.6141
      16 -73.6280      17 -69.9302      18 -73.6050      19 -73.6662      20 -73.5289
      21 -73.4503      22 -73.6880      23 -73.6790      24 -73.7307      25 -73.6789
      26 -73.6259      27 -73.6890      28 -73.7492      29 -73.6919      30 -73.7543
      31 -73.6343      32 -73.6905      33 -61.2314      34 -61.1312      35 -61.3255
      36 -61.2704      37 -61.3826      38 -61.2489      39 -61.3187      40 -61.2287
      41 -61.2449      42 -61.3742      43 -61.3006      44 -61.2085      45 -61.2621
      46 -61.1714      47 -61.2769      48 -61.3018      49 -61.3005      50 -61.2670
      51 -61.2788      52 -61.3114      53 -61.3025      54 -61.1510      55 -61.2529
      56 -61.2540      57 -61.3328      58 -61.2444      59 -61.2289      60 -61.1724
      61 -61.1813      62 -61.1852      63 -61.1908      64 -61.3201      65 -61.2579
      66 -61.2663      67 -61.2566      68 -60.9703      69 -61.2236      70 -61.2376
      71 -61.1421      72 -61.1035      73 -61.2570      74 -61.2912      75 -61.3132
      76 -61.2703      77 -61.3102      78 -61.1870      79 -61.0937      80 -61.1356
      81 -61.2749      82 -61.4714      83 -61.3198      84 -61.4044      85 -61.2856
      86 -61.2452      87 -61.2538      88 -61.2728      89 -61.2497      90 -61.4107
      91 -61.2459      92 -61.2509      93 -61.2746      94 -61.2581      95 -61.3184



 E-fermi :   7.9648     XC(G=0):  -9.3672     alpha+bet :-16.8580

 Fermi energy:         7.9213516135

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5320      1.00000
      2     -30.4029      1.00000
      3     -30.3919      1.00000
      4     -30.3803      1.00000
      5     -30.3726      1.00000
      6     -30.3668      1.00000
      7     -30.3492      1.00000
      8     -30.3355      1.00000
      9     -30.3210      1.00000
     10     -30.3195      1.00000
     11     -30.3035      1.00000
     12     -30.2995      1.00000
     13     -30.2907      1.00000
     14     -30.2838      1.00000
     15     -30.2794      1.00000
     16     -30.2756      1.00000
     17     -30.2696      1.00000
     18     -30.2676      1.00000
     19     -30.2605      1.00000
     20     -30.2505      1.00000
     21     -30.2423      1.00000
     22     -30.2305      1.00000
     23     -30.2184      1.00000
     24     -30.2110      1.00000
     25     -30.1990      1.00000
     26     -30.1945      1.00000
     27     -30.1846      1.00000
     28     -30.1725      1.00000
     29     -30.1626      1.00000
     30     -30.1576      1.00000
     31     -28.3988      1.00000
     32     -27.9699      1.00000
     33     -16.0959      1.00000
     34     -16.0627      1.00000
     35     -16.0538      1.00000
     36     -15.7724      1.00000
     37     -15.7232      1.00000
     38     -15.6993      1.00000
     39     -15.6946      1.00000
     40     -15.4190      1.00000
     41     -15.3458      1.00000
     42     -15.3286      1.00000
     43     -15.3030      1.00000
     44     -15.2931      1.00000
     45     -15.2654      1.00000
     46     -15.2580      1.00000
     47     -15.2416      1.00000
     48     -15.2370      1.00000
     49     -15.2151      1.00000
     50     -15.2055      1.00000
     51     -15.1989      1.00000
     52     -15.1890      1.00000
     53     -15.1877      1.00000
     54     -15.1743      1.00000
     55     -15.1639      1.00000
     56     -15.1507      1.00000
     57     -15.1447      1.00000
     58     -15.1380      1.00000
     59     -15.1342      1.00000
     60     -15.1036      1.00000
     61     -15.1000      1.00000
     62     -15.0939      1.00000
     63     -15.0677      1.00000
     64     -15.0305      1.00000
     65     -14.9869      1.00000
     66     -14.9181      1.00000
     67     -14.8753      1.00000
     68     -14.8710      1.00000
     69     -14.6009      1.00000
     70     -14.4736      1.00000
     71     -14.4537      1.00000
     72     -14.4247      1.00000
     73     -14.3802      1.00000
     74     -14.3684      1.00000
     75     -14.3642      1.00000
     76     -14.3413      1.00000
     77     -14.2924      1.00000
     78     -14.2741      1.00000
     79     -14.2380      1.00000
     80     -14.2326      1.00000
     81     -13.8784      1.00000
     82     -13.2832      1.00000
     83     -13.2079      1.00000
     84     -13.1967      1.00000
     85     -13.1859      1.00000
     86     -13.1789      1.00000
     87     -13.1514      1.00000
     88     -13.1414      1.00000
     89     -12.9798      1.00000
     90     -12.8349      1.00000
     91     -12.8175      1.00000
     92     -12.8118      1.00000
     93     -12.7842      1.00000
     94     -12.7746      1.00000
     95     -12.4531      1.00000
     96     -12.0725      1.00000
     97     -12.0524      1.00000
     98     -12.0441      1.00000
     99     -12.0280      1.00000
    100     -12.0217      1.00000
    101     -12.0134      1.00000
    102     -11.9874      1.00000
    103     -11.9702      1.00000
    104     -11.9509      1.00000
    105     -11.9296      1.00000
    106     -11.8616      1.00000
    107     -11.8443      1.00000
    108     -11.7176      1.00000
    109     -11.7117      1.00000
    110     -11.6959      1.00000
    111     -11.6804      1.00000
    112     -11.6739      1.00000
    113     -11.6660      1.00000
    114     -11.6637      1.00000
    115     -11.6491      1.00000
    116     -11.6464      1.00000
    117     -11.6387      1.00000
    118     -11.6363      1.00000
    119     -11.6276      1.00000
    120     -11.6269      1.00000
    121     -11.6211      1.00000
    122     -11.6169      1.00000
    123     -11.6074      1.00000
    124     -11.6019      1.00000
    125     -11.5995      1.00000
    126     -11.5946      1.00000
    127     -11.5888      1.00000
    128     -11.5848      1.00000
    129     -11.5783      1.00000
    130     -11.5697      1.00000
    131     -11.5562      1.00000
    132     -11.5476      1.00000
    133     -11.5336      1.00000
    134     -11.4017      1.00000
    135     -11.3946      1.00000
    136     -11.3482      1.00000
    137     -11.3160      1.00000
    138     -11.0679      1.00000
    139     -10.9816      1.00000
    140     -10.9643      1.00000
    141     -10.9320      1.00000
    142     -10.6906      1.00000
    143     -10.3967      1.00000
    144     -10.0774      1.00000
    145     -10.0675      1.00000
    146     -10.0462      1.00000
    147     -10.0204      1.00000
    148     -10.0157      1.00000
    149      -9.9772      1.00000
    150      -9.9519      1.00000
    151      -9.9365      1.00000
    152      -9.9265      1.00000
    153      -9.9009      1.00000
    154      -9.8498      1.00000
    155      -9.6705      1.00000
    156      -9.6257      1.00000
    157      -9.5850      1.00000
    158      -9.5675      1.00000
    159      -9.5444      1.00000
    160      -9.5358      1.00000
    161      -9.5276      1.00000
    162      -9.5108      1.00000
    163      -9.4902      1.00000
    164      -9.4728      1.00000
    165      -9.4442      1.00000
    166      -9.4190      1.00000
    167      -9.4034      1.00000
    168      -9.3499      1.00000
    169      -9.3449      1.00000
    170      -9.3264      1.00000
    171      -9.2779      1.00000
    172      -9.2690      1.00000
    173      -9.2514      1.00000
    174      -9.2371      1.00000
    175      -9.2208      1.00000
    176      -9.1936      1.00000
    177      -9.1911      1.00000
    178      -9.1543      1.00000
    179      -9.0167      1.00000
    180      -9.0080      1.00000
    181      -8.9879      1.00000
    182      -8.8618      1.00000
    183      -8.8275      1.00000
    184      -8.7477      1.00000
    185      -8.6008      1.00000
    186      -8.4385      1.00000
    187      -8.3999      1.00000
    188      -8.3659      1.00000
    189      -7.7815      1.00000
    190      -7.6652      1.00000
    191      -7.6587      1.00000
    192       0.2560      1.00000
    193       0.2603      1.00000
    194       0.2630      1.00000
    195       0.2692      1.00000
    196       0.2805      1.00000
    197       0.2873      1.00000
    198       1.1664      1.00000
    199       1.1857      1.00000
    200       1.1929      1.00000
    201       1.2039      1.00000
    202       1.2107      1.00000
    203       1.2211      1.00000
    204       1.2301      1.00000
    205       1.2442      1.00000
    206       1.2617      1.00000
    207       1.2661      1.00000
    208       1.2885      1.00000
    209       1.3114      1.00000
    210       1.3189      1.00000
    211       1.3227      1.00000
    212       1.3377      1.00000
    213       1.3460      1.00000
    214       1.3479      1.00000
    215       1.3612      1.00000
    216       1.3624      1.00000
    217       1.3742      1.00000
    218       1.3849      1.00000
    219       1.3981      1.00000
    220       1.4084      1.00000
    221       1.4467      1.00000
    222       1.4542      1.00000
    223       1.4714      1.00000
    224       1.5648      1.00000
    225       1.5815      1.00000
    226       1.5969      1.00000
    227       1.6049      1.00000
    228       1.6162      1.00000
    229       1.6269      1.00000
    230       1.6416      1.00000
    231       1.6448      1.00000
    232       1.6549      1.00000
    233       1.6675      1.00000
    234       1.6756      1.00000
    235       1.6808      1.00000
    236       1.6907      1.00000
    237       1.7094      1.00000
    238       1.7147      1.00000
    239       1.7221      1.00000
    240       1.7303      1.00000
    241       1.7366      1.00000
    242       1.7495      1.00000
    243       1.7632      1.00000
    244       1.7998      1.00000
    245       1.8207      1.00000
    246       1.8358      1.00000
    247       1.8477      1.00000
    248       1.8734      1.00000
    249       1.8949      1.00000
    250       1.9010      1.00000
    251       1.9603      1.00000
    252       1.9659      1.00000
    253       1.9868      1.00000
    254       2.0084      1.00000
    255       2.0236      1.00000
    256       2.0306      1.00000
    257       2.0805      1.00000
    258       2.1128      1.00000
    259       2.1310      1.00000
    260       2.1628      1.00000
    261       2.1871      1.00000
    262       2.2041      1.00000
    263       2.2305      1.00000
    264       2.2506      1.00000
    265       2.2587      1.00000
    266       2.4862      1.00000
    267       2.4938      1.00000
    268       2.5044      1.00000
    269       2.5076      1.00000
    270       2.5169      1.00000
    271       2.5266      1.00000
    272       2.5281      1.00000
    273       2.5383      1.00000
    274       2.5628      1.00000
    275       2.7026      1.00000
    276       2.7102      1.00000
    277       2.7213      1.00000
    278       2.8625      1.00000
    279       2.9268      1.00000
    280       2.9760      1.00000
    281       2.9889      1.00000
    282       3.0057      1.00000
    283       3.0075      1.00000
    284       3.0312      1.00000
    285       3.0468      1.00000
    286       3.0583      1.00000
    287       3.1020      1.00000
    288       3.1112      1.00000
    289       3.1228      1.00000
    290       3.1283      1.00000
    291       3.1457      1.00000
    292       3.1617      1.00000
    293       3.1771      1.00000
    294       3.1846      1.00000
    295       3.2018      1.00000
    296       3.2267      1.00000
    297       3.2376      1.00000
    298       3.2470      1.00000
    299       3.2575      1.00000
    300       3.2769      1.00000
    301       3.2886      1.00000
    302       3.2943      1.00000
    303       3.3014      1.00000
    304       3.3173      1.00000
    305       3.3386      1.00000
    306       3.3486      1.00000
    307       3.3593      1.00000
    308       3.3623      1.00000
    309       3.3732      1.00000
    310       3.3807      1.00000
    311       3.3905      1.00000
    312       3.4060      1.00000
    313       3.4266      1.00000
    314       3.4470      1.00000
    315       3.4525      1.00000
    316       3.4622      1.00000
    317       3.4763      1.00000
    318       3.4963      1.00000
    319       3.5121      1.00000
    320       3.5351      1.00000
    321       3.5615      1.00000
    322       3.5823      1.00000
    323       3.6041      1.00000
    324       3.6277      1.00000
    325       3.6334      1.00000
    326       3.6469      1.00000
    327       3.6695      1.00000
    328       3.6921      1.00000
    329       3.7189      1.00000
    330       3.7326      1.00000
    331       3.7562      1.00000
    332       3.7830      1.00000
    333       3.8046      1.00000
    334       3.8071      1.00000
    335       3.8336      1.00000
    336       3.8405      1.00000
    337       3.8569      1.00000
    338       3.8672      1.00000
    339       3.8719      1.00000
    340       3.8782      1.00000
    341       3.8884      1.00000
    342       3.8938      1.00000
    343       3.9067      1.00000
    344       3.9099      1.00000
    345       3.9179      1.00000
    346       3.9314      1.00000
    347       3.9392      1.00000
    348       3.9447      1.00000
    349       3.9609      1.00000
    350       3.9873      1.00000
    351       4.0014      1.00000
    352       4.0066      1.00000
    353       4.0214      1.00000
    354       4.0866      1.00000
    355       4.1051      1.00000
    356       4.1070      1.00000
    357       4.3059      1.00000
    358       4.3465      1.00000
    359       4.3934      1.00000
    360       4.3973      1.00000
    361       4.4106      1.00000
    362       4.4149      1.00000
    363       4.4344      1.00000
    364       4.4476      1.00000
    365       4.4555      1.00000
    366       4.4597      1.00000
    367       4.4655      1.00000
    368       4.4741      1.00000
    369       4.6358      1.00000
    370       4.6377      1.00000
    371       4.6501      1.00000
    372       4.7104      1.00000
    373       4.7141      1.00000
    374       4.7288      1.00000
    375       4.7384      1.00000
    376       4.7407      1.00000
    377       4.7598      1.00000
    378       4.7686      1.00000
    379       4.7725      1.00000
    380       4.7858      1.00000
    381       7.6875      1.00000
    382       8.4672      0.00000
    383       8.4693      0.00000
    384       8.4901      0.00000
    385       8.4978      0.00000
    386       8.5576      0.00000
    387       8.5635      0.00000
    388       8.5668      0.00000
    389       8.5718      0.00000
    390       8.5759      0.00000
    391       8.5789      0.00000
    392       8.6227      0.00000
    393       8.6359      0.00000
    394       8.6368      0.00000
    395       8.6445      0.00000
    396       8.6481      0.00000
    397       8.6511      0.00000
    398       8.6544      0.00000
    399       8.6558      0.00000
    400       8.6615      0.00000
    401       8.6640      0.00000
    402       8.6724      0.00000
    403       8.6741      0.00000
    404       8.6798      0.00000
    405       8.6808      0.00000
    406       8.6904      0.00000
    407       8.6945      0.00000
    408       8.7061      0.00000
    409       8.7099      0.00000
    410       8.7155      0.00000
    411       8.7391      0.00000
    412       8.7449      0.00000
    413       8.7546      0.00000
    414       8.7586      0.00000
    415       8.7667      0.00000
    416       8.7735      0.00000
    417       8.7749      0.00000
    418       8.7756      0.00000
    419       8.7792      0.00000
    420       8.7813      0.00000
    421       8.7830      0.00000
    422       8.7862      0.00000
    423       8.7864      0.00000
    424       8.7876      0.00000
    425       8.7930      0.00000
    426       8.7938      0.00000
    427       8.7994      0.00000
    428       8.8012      0.00000
    429       8.8048      0.00000
    430       8.8083      0.00000
    431       8.8163      0.00000
    432       8.8177      0.00000
    433       8.8203      0.00000
    434       8.8275      0.00000
    435       8.8321      0.00000
    436       8.8357      0.00000
    437       8.8420      0.00000
    438       8.8487      0.00000
    439       8.8518      0.00000
    440       8.8679      0.00000
    441       8.8752      0.00000
    442       8.8771      0.00000
    443       8.8798      0.00000
    444       8.8834      0.00000
    445       8.8884      0.00000
    446       8.8898      0.00000
    447       8.8930      0.00000
    448       8.8985      0.00000
    449       8.9066      0.00000
    450       8.9101      0.00000
    451       8.9150      0.00000
    452       8.9189      0.00000
    453       8.9416      0.00000
    454       8.9427      0.00000
    455       8.9505      0.00000
    456       8.9562      0.00000
    457       8.9602      0.00000
    458       8.9631      0.00000
    459       8.9661      0.00000
    460       8.9743      0.00000
    461       8.9773      0.00000
    462       8.9789      0.00000
    463       8.9839      0.00000
    464       8.9876      0.00000
 Fermi energy:         7.9648477758

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5323      1.00000
      2     -30.4032      1.00000
      3     -30.3922      1.00000
      4     -30.3805      1.00000
      5     -30.3728      1.00000
      6     -30.3673      1.00000
      7     -30.3493      1.00000
      8     -30.3357      1.00000
      9     -30.3211      1.00000
     10     -30.3196      1.00000
     11     -30.3033      1.00000
     12     -30.2996      1.00000
     13     -30.2910      1.00000
     14     -30.2846      1.00000
     15     -30.2804      1.00000
     16     -30.2766      1.00000
     17     -30.2706      1.00000
     18     -30.2682      1.00000
     19     -30.2585      1.00000
     20     -30.2511      1.00000
     21     -30.2425      1.00000
     22     -30.2306      1.00000
     23     -30.2187      1.00000
     24     -30.2114      1.00000
     25     -30.1987      1.00000
     26     -30.1963      1.00000
     27     -30.1844      1.00000
     28     -30.1724      1.00000
     29     -30.1627      1.00000
     30     -30.1559      1.00000
     31     -28.3865      1.00000
     32     -27.9771      1.00000
     33     -16.0958      1.00000
     34     -16.0629      1.00000
     35     -16.0538      1.00000
     36     -15.7722      1.00000
     37     -15.7233      1.00000
     38     -15.6994      1.00000
     39     -15.6945      1.00000
     40     -15.4188      1.00000
     41     -15.3453      1.00000
     42     -15.3284      1.00000
     43     -15.3031      1.00000
     44     -15.2929      1.00000
     45     -15.2654      1.00000
     46     -15.2581      1.00000
     47     -15.2416      1.00000
     48     -15.2370      1.00000
     49     -15.2149      1.00000
     50     -15.2057      1.00000
     51     -15.1988      1.00000
     52     -15.1897      1.00000
     53     -15.1881      1.00000
     54     -15.1743      1.00000
     55     -15.1637      1.00000
     56     -15.1503      1.00000
     57     -15.1448      1.00000
     58     -15.1377      1.00000
     59     -15.1346      1.00000
     60     -15.1041      1.00000
     61     -15.0996      1.00000
     62     -15.0935      1.00000
     63     -15.0673      1.00000
     64     -15.0310      1.00000
     65     -14.9873      1.00000
     66     -14.9161      1.00000
     67     -14.8778      1.00000
     68     -14.8716      1.00000
     69     -14.5996      1.00000
     70     -14.4744      1.00000
     71     -14.4536      1.00000
     72     -14.4249      1.00000
     73     -14.3802      1.00000
     74     -14.3688      1.00000
     75     -14.3645      1.00000
     76     -14.3410      1.00000
     77     -14.2913      1.00000
     78     -14.2773      1.00000
     79     -14.2359      1.00000
     80     -14.2325      1.00000
     81     -13.8756      1.00000
     82     -13.2832      1.00000
     83     -13.2079      1.00000
     84     -13.1971      1.00000
     85     -13.1858      1.00000
     86     -13.1788      1.00000
     87     -13.1505      1.00000
     88     -13.1409      1.00000
     89     -12.9809      1.00000
     90     -12.8357      1.00000
     91     -12.8170      1.00000
     92     -12.8107      1.00000
     93     -12.7838      1.00000
     94     -12.7741      1.00000
     95     -12.4530      1.00000
     96     -12.0726      1.00000
     97     -12.0525      1.00000
     98     -12.0452      1.00000
     99     -12.0284      1.00000
    100     -12.0212      1.00000
    101     -12.0129      1.00000
    102     -11.9875      1.00000
    103     -11.9706      1.00000
    104     -11.9523      1.00000
    105     -11.9306      1.00000
    106     -11.8629      1.00000
    107     -11.8419      1.00000
    108     -11.7179      1.00000
    109     -11.7118      1.00000
    110     -11.6956      1.00000
    111     -11.6813      1.00000
    112     -11.6740      1.00000
    113     -11.6666      1.00000
    114     -11.6633      1.00000
    115     -11.6492      1.00000
    116     -11.6467      1.00000
    117     -11.6387      1.00000
    118     -11.6362      1.00000
    119     -11.6281      1.00000
    120     -11.6270      1.00000
    121     -11.6214      1.00000
    122     -11.6171      1.00000
    123     -11.6075      1.00000
    124     -11.6026      1.00000
    125     -11.5995      1.00000
    126     -11.5944      1.00000
    127     -11.5894      1.00000
    128     -11.5846      1.00000
    129     -11.5785      1.00000
    130     -11.5701      1.00000
    131     -11.5562      1.00000
    132     -11.5476      1.00000
    133     -11.5337      1.00000
    134     -11.4016      1.00000
    135     -11.3959      1.00000
    136     -11.3491      1.00000
    137     -11.3107      1.00000
    138     -11.0561      1.00000
    139     -11.0258      1.00000
    140     -10.9805      1.00000
    141     -10.8888      1.00000
    142     -10.6991      1.00000
    143     -10.3872      1.00000
    144     -10.0770      1.00000
    145     -10.0678      1.00000
    146     -10.0467      1.00000
    147     -10.0202      1.00000
    148     -10.0162      1.00000
    149      -9.9758      1.00000
    150      -9.9651      1.00000
    151      -9.9287      1.00000
    152      -9.9131      1.00000
    153      -9.9058      1.00000
    154      -9.8567      1.00000
    155      -9.6605      1.00000
    156      -9.6258      1.00000
    157      -9.5830      1.00000
    158      -9.5662      1.00000
    159      -9.5532      1.00000
    160      -9.5381      1.00000
    161      -9.5283      1.00000
    162      -9.5080      1.00000
    163      -9.4930      1.00000
    164      -9.4697      1.00000
    165      -9.4422      1.00000
    166      -9.4200      1.00000
    167      -9.4078      1.00000
    168      -9.3497      1.00000
    169      -9.3450      1.00000
    170      -9.3248      1.00000
    171      -9.2773      1.00000
    172      -9.2698      1.00000
    173      -9.2528      1.00000
    174      -9.2401      1.00000
    175      -9.2239      1.00000
    176      -9.1899      1.00000
    177      -9.1884      1.00000
    178      -9.1542      1.00000
    179      -9.0045      1.00000
    180      -8.9835      1.00000
    181      -8.9791      1.00000
    182      -8.8693      1.00000
    183      -8.8249      1.00000
    184      -8.7840      1.00000
    185      -8.5850      1.00000
    186      -8.4394      1.00000
    187      -8.4119      1.00000
    188      -8.3620      1.00000
    189      -7.7789      1.00000
    190      -7.6687      1.00000
    191      -7.6626      1.00000
    192       0.2561      1.00000
    193       0.2609      1.00000
    194       0.2625      1.00000
    195       0.2690      1.00000
    196       0.2807      1.00000
    197       0.2873      1.00000
    198       1.1665      1.00000
    199       1.1850      1.00000
    200       1.1926      1.00000
    201       1.2040      1.00000
    202       1.2107      1.00000
    203       1.2219      1.00000
    204       1.2299      1.00000
    205       1.2443      1.00000
    206       1.2617      1.00000
    207       1.2659      1.00000
    208       1.2890      1.00000
    209       1.3116      1.00000
    210       1.3189      1.00000
    211       1.3227      1.00000
    212       1.3375      1.00000
    213       1.3454      1.00000
    214       1.3486      1.00000
    215       1.3611      1.00000
    216       1.3625      1.00000
    217       1.3750      1.00000
    218       1.3845      1.00000
    219       1.3973      1.00000
    220       1.4086      1.00000
    221       1.4459      1.00000
    222       1.4548      1.00000
    223       1.4718      1.00000
    224       1.5644      1.00000
    225       1.5821      1.00000
    226       1.5965      1.00000
    227       1.6049      1.00000
    228       1.6163      1.00000
    229       1.6273      1.00000
    230       1.6420      1.00000
    231       1.6447      1.00000
    232       1.6550      1.00000
    233       1.6670      1.00000
    234       1.6748      1.00000
    235       1.6811      1.00000
    236       1.6906      1.00000
    237       1.7093      1.00000
    238       1.7155      1.00000
    239       1.7224      1.00000
    240       1.7310      1.00000
    241       1.7367      1.00000
    242       1.7493      1.00000
    243       1.7632      1.00000
    244       1.7998      1.00000
    245       1.8210      1.00000
    246       1.8354      1.00000
    247       1.8486      1.00000
    248       1.8731      1.00000
    249       1.8953      1.00000
    250       1.9012      1.00000
    251       1.9597      1.00000
    252       1.9659      1.00000
    253       1.9863      1.00000
    254       2.0085      1.00000
    255       2.0238      1.00000
    256       2.0307      1.00000
    257       2.0792      1.00000
    258       2.1125      1.00000
    259       2.1310      1.00000
    260       2.1623      1.00000
    261       2.1869      1.00000
    262       2.2051      1.00000
    263       2.2310      1.00000
    264       2.2517      1.00000
    265       2.2600      1.00000
    266       2.4862      1.00000
    267       2.4944      1.00000
    268       2.5042      1.00000
    269       2.5070      1.00000
    270       2.5171      1.00000
    271       2.5265      1.00000
    272       2.5283      1.00000
    273       2.5382      1.00000
    274       2.5632      1.00000
    275       2.7005      1.00000
    276       2.7111      1.00000
    277       2.7221      1.00000
    278       2.8621      1.00000
    279       2.9270      1.00000
    280       2.9759      1.00000
    281       2.9891      1.00000
    282       3.0054      1.00000
    283       3.0075      1.00000
    284       3.0313      1.00000
    285       3.0471      1.00000
    286       3.0579      1.00000
    287       3.1018      1.00000
    288       3.1104      1.00000
    289       3.1227      1.00000
    290       3.1304      1.00000
    291       3.1467      1.00000
    292       3.1623      1.00000
    293       3.1766      1.00000
    294       3.1837      1.00000
    295       3.2023      1.00000
    296       3.2265      1.00000
    297       3.2377      1.00000
    298       3.2470      1.00000
    299       3.2581      1.00000
    300       3.2769      1.00000
    301       3.2870      1.00000
    302       3.2933      1.00000
    303       3.3019      1.00000
    304       3.3178      1.00000
    305       3.3387      1.00000
    306       3.3487      1.00000
    307       3.3601      1.00000
    308       3.3630      1.00000
    309       3.3729      1.00000
    310       3.3801      1.00000
    311       3.3896      1.00000
    312       3.4050      1.00000
    313       3.4255      1.00000
    314       3.4469      1.00000
    315       3.4522      1.00000
    316       3.4613      1.00000
    317       3.4774      1.00000
    318       3.4967      1.00000
    319       3.5126      1.00000
    320       3.5338      1.00000
    321       3.5637      1.00000
    322       3.5834      1.00000
    323       3.6052      1.00000
    324       3.6266      1.00000
    325       3.6342      1.00000
    326       3.6465      1.00000
    327       3.6701      1.00000
    328       3.6935      1.00000
    329       3.7195      1.00000
    330       3.7323      1.00000
    331       3.7554      1.00000
    332       3.7841      1.00000
    333       3.8049      1.00000
    334       3.8068      1.00000
    335       3.8349      1.00000
    336       3.8374      1.00000
    337       3.8556      1.00000
    338       3.8675      1.00000
    339       3.8724      1.00000
    340       3.8799      1.00000
    341       3.8875      1.00000
    342       3.8923      1.00000
    343       3.9072      1.00000
    344       3.9103      1.00000
    345       3.9175      1.00000
    346       3.9311      1.00000
    347       3.9389      1.00000
    348       3.9447      1.00000
    349       3.9606      1.00000
    350       3.9872      1.00000
    351       4.0014      1.00000
    352       4.0064      1.00000
    353       4.0228      1.00000
    354       4.0868      1.00000
    355       4.1031      1.00000
    356       4.1082      1.00000
    357       4.3056      1.00000
    358       4.3484      1.00000
    359       4.3926      1.00000
    360       4.3969      1.00000
    361       4.4106      1.00000
    362       4.4156      1.00000
    363       4.4334      1.00000
    364       4.4433      1.00000
    365       4.4556      1.00000
    366       4.4614      1.00000
    367       4.4658      1.00000
    368       4.4746      1.00000
    369       4.6341      1.00000
    370       4.6377      1.00000
    371       4.6519      1.00000
    372       4.7099      1.00000
    373       4.7142      1.00000
    374       4.7304      1.00000
    375       4.7396      1.00000
    376       4.7399      1.00000
    377       4.7618      1.00000
    378       4.7698      1.00000
    379       4.7718      1.00000
    380       4.7823      1.00000
    381       7.7361      1.00000
    382       8.4659      0.00000
    383       8.4683      0.00000
    384       8.4888      0.00000
    385       8.4977      0.00000
    386       8.5574      0.00000
    387       8.5634      0.00000
    388       8.5657      0.00000
    389       8.5703      0.00000
    390       8.5763      0.00000
    391       8.5770      0.00000
    392       8.6226      0.00000
    393       8.6349      0.00000
    394       8.6368      0.00000
    395       8.6421      0.00000
    396       8.6481      0.00000
    397       8.6498      0.00000
    398       8.6536      0.00000
    399       8.6561      0.00000
    400       8.6619      0.00000
    401       8.6639      0.00000
    402       8.6724      0.00000
    403       8.6732      0.00000
    404       8.6784      0.00000
    405       8.6805      0.00000
    406       8.6909      0.00000
    407       8.6939      0.00000
    408       8.7023      0.00000
    409       8.7089      0.00000
    410       8.7176      0.00000
    411       8.7368      0.00000
    412       8.7459      0.00000
    413       8.7487      0.00000
    414       8.7581      0.00000
    415       8.7659      0.00000
    416       8.7727      0.00000
    417       8.7737      0.00000
    418       8.7751      0.00000
    419       8.7784      0.00000
    420       8.7807      0.00000
    421       8.7831      0.00000
    422       8.7863      0.00000
    423       8.7870      0.00000
    424       8.7881      0.00000
    425       8.7925      0.00000
    426       8.7938      0.00000
    427       8.7987      0.00000
    428       8.8001      0.00000
    429       8.8040      0.00000
    430       8.8061      0.00000
    431       8.8150      0.00000
    432       8.8170      0.00000
    433       8.8195      0.00000
    434       8.8240      0.00000
    435       8.8326      0.00000
    436       8.8364      0.00000
    437       8.8405      0.00000
    438       8.8463      0.00000
    439       8.8512      0.00000
    440       8.8665      0.00000
    441       8.8740      0.00000
    442       8.8765      0.00000
    443       8.8796      0.00000
    444       8.8807      0.00000
    445       8.8875      0.00000
    446       8.8893      0.00000
    447       8.8947      0.00000
    448       8.8974      0.00000
    449       8.9059      0.00000
    450       8.9102      0.00000
    451       8.9148      0.00000
    452       8.9190      0.00000
    453       8.9404      0.00000
    454       8.9419      0.00000
    455       8.9503      0.00000
    456       8.9563      0.00000
    457       8.9608      0.00000
    458       8.9619      0.00000
    459       8.9662      0.00000
    460       8.9740      0.00000
    461       8.9748      0.00000
    462       8.9785      0.00000
    463       8.9844      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
 21.754 -16.328  -0.003  -0.005   0.005   0.003   0.003  -0.003
-16.328   8.073   0.001   0.002  -0.002  -0.001  -0.002   0.002
 -0.003   0.001  10.588   0.004   0.001  -5.314  -0.003  -0.001
 -0.005   0.002   0.004  10.588   0.005  -0.003  -5.314  -0.004
  0.005  -0.002   0.001   0.005  10.589  -0.001  -0.004  -5.316
  0.003  -0.001  -5.314  -0.003  -0.001  14.045   0.002   0.001
  0.003  -0.002  -0.003  -5.314  -0.004   0.002  14.044   0.004
 -0.003   0.002  -0.001  -0.004  -5.316   0.001   0.004  14.046
  0.001  -0.000   0.001   0.000  -0.001  -0.001  -0.000   0.001
  0.002  -0.001  -0.001  -0.001   0.000   0.001   0.001  -0.000
 -0.000   0.000   0.001  -0.002  -0.001  -0.000   0.001   0.000
  0.003  -0.001   0.000   0.001  -0.001  -0.000  -0.001   0.001
  0.000  -0.000   0.001  -0.000   0.001  -0.001  -0.000  -0.001
 -0.001   0.001  -0.003  -0.000   0.001   0.001   0.000  -0.001
 -0.005   0.002   0.002   0.001  -0.000  -0.002  -0.001   0.000
  0.001  -0.000  -0.001   0.003   0.001   0.001  -0.002  -0.001
 -0.006   0.002  -0.000  -0.003   0.003   0.000   0.001  -0.002
 -0.001   0.000  -0.001   0.000  -0.003   0.001   0.000   0.001
 -0.000   0.000   0.013   0.001  -0.002  -0.003  -0.000   0.001
 -0.001   0.000   0.000  -0.000  -0.001   0.001   0.000   0.001
 -0.001   0.000   0.009  -0.002   0.000  -0.002   0.002  -0.000
  0.001  -0.000   0.001  -0.016   0.000  -0.001   0.004  -0.001
  0.000  -0.000   0.000  -0.001   0.008  -0.000   0.002  -0.002
  0.000   0.000   0.002   0.001  -0.002  -0.001  -0.000   0.002
 -0.000   0.000  -0.001  -0.001  -0.011  -0.000   0.000   0.003
 -0.000   0.000   0.012   0.001  -0.002  -0.003  -0.000   0.001
 -0.001   0.000   0.000  -0.000  -0.001   0.001   0.000   0.001
 -0.001   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   0.008  -0.000   0.002  -0.002
  0.000   0.000   0.002   0.001  -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
 21.750 -16.324  -0.003  -0.005   0.005   0.002   0.003  -0.003
-16.324   8.070   0.001   0.002  -0.002  -0.001  -0.002   0.002
 -0.003   0.001  10.586   0.003   0.001  -5.312  -0.003  -0.001
 -0.005   0.002   0.003  10.586   0.005  -0.003  -5.312  -0.004
  0.005  -0.002   0.001   0.005  10.585  -0.001  -0.004  -5.314
  0.002  -0.001  -5.312  -0.003  -0.001  14.043   0.002   0.001
  0.003  -0.002  -0.003  -5.312  -0.004   0.002  14.043   0.004
 -0.003   0.002  -0.001  -0.004  -5.314   0.001   0.004  14.045
  0.001  -0.000   0.001   0.000  -0.001  -0.001  -0.000   0.001
  0.002  -0.001  -0.001  -0.001   0.000   0.001   0.001  -0.000
 -0.000  -0.000   0.001  -0.002  -0.001  -0.000   0.001   0.000
  0.003  -0.001   0.000   0.002  -0.002  -0.000  -0.001   0.001
  0.000   0.000   0.001  -0.000   0.001  -0.001  -0.000  -0.001
 -0.001   0.001  -0.003  -0.000   0.002   0.001   0.000  -0.001
 -0.004   0.001   0.002   0.001  -0.000  -0.002  -0.001   0.000
  0.000   0.000  -0.001   0.003   0.001   0.001  -0.002  -0.001
 -0.006   0.002  -0.000  -0.003   0.003   0.000   0.001  -0.002
 -0.000  -0.000  -0.001   0.000  -0.003   0.001   0.000   0.001
 -0.000   0.000   0.013   0.001  -0.001  -0.004  -0.000   0.001
 -0.001   0.000   0.000  -0.000  -0.000   0.001   0.001   0.001
 -0.001   0.000   0.009  -0.002   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  -0.001   0.008  -0.000   0.002  -0.002
  0.000   0.000   0.002   0.001  -0.002  -0.002  -0.001   0.002
  0.000   0.000  -0.000  -0.001  -0.010  -0.000   0.000   0.002
 -0.000   0.000   0.013   0.001  -0.001  -0.004  -0.000   0.001
 -0.001   0.000   0.000  -0.000  -0.000   0.001   0.001   0.001
 -0.001   0.000   0.008  -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
  0.000  -0.000   0.000  -0.001   0.008  -0.000   0.002  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -0.001   0.002
  0.000   0.000  -0.000  -0.001  -0.010  -0.000   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.308  -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
 -0.308   0.939  -0.002  -0.004   0.005   0.001   0.001  -0.001   0.010   0.026  -0.003   0.040   0.004   0.002   0.006  -0.001
 -0.000  -0.002   2.059   0.000   0.000  -0.082  -0.000  -0.000   0.001  -0.001   0.001  -0.004  -0.003  -0.000   0.000   0.000
 -0.000  -0.004   0.000   2.059   0.001  -0.000  -0.082  -0.001  -0.003   0.000   0.002   0.002  -0.003  -0.000   0.000   0.000
  0.001   0.005   0.000   0.001   2.061  -0.000  -0.001  -0.083  -0.004  -0.003  -0.000  -0.005   0.002  -0.000  -0.000   0.000
  0.000   0.001  -0.082  -0.000  -0.000   0.018   0.001   0.000  -0.000   0.001  -0.001   0.002   0.001  -0.000   0.000  -0.000
 -0.000   0.001  -0.000  -0.082  -0.001   0.001   0.018   0.001   0.002   0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.083   0.000   0.001   0.018   0.003   0.002  -0.000   0.003  -0.001   0.001   0.000  -0.000
 -0.000   0.010   0.001  -0.003  -0.004  -0.000   0.002   0.003   0.763   0.043   0.001   0.031  -0.019   0.149   0.010   0.000
  0.000   0.026  -0.001   0.000  -0.003   0.001   0.001   0.002   0.043   0.759   0.003   0.011   0.009   0.010   0.148   0.001
  0.000  -0.003   0.001   0.002  -0.000  -0.001  -0.001  -0.000   0.001   0.003   0.263  -0.003  -0.002   0.000   0.001   0.047
 -0.000   0.040  -0.004   0.002  -0.005   0.002  -0.001   0.003   0.031   0.011  -0.003   0.764  -0.004   0.007   0.003  -0.001
 -0.001   0.004  -0.003  -0.003   0.002   0.001   0.001  -0.001  -0.019   0.009  -0.002  -0.004   0.268  -0.004   0.002  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.149   0.010   0.000   0.007  -0.004   0.031   0.002   0.000
  0.001   0.006   0.000   0.000  -0.000   0.000   0.000   0.000   0.010   0.148   0.001   0.003   0.002   0.002   0.031   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.047  -0.001  -0.000   0.000   0.000   0.008
  0.001   0.008  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.007   0.003  -0.001   0.150  -0.001   0.002   0.001  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.004   0.002  -0.000  -0.001   0.048  -0.001   0.000  -0.000
  0.004  -0.056   0.258   0.017  -0.017  -0.162  -0.014   0.008   0.006  -0.044   0.022   0.015  -0.037   0.000  -0.009   0.004
  0.000  -0.075   0.033   0.009   0.023  -0.036  -0.010  -0.028  -0.060   0.015   0.026  -0.065   0.078  -0.013   0.003   0.005
 -0.003   0.005   0.182   0.001   0.004  -0.121  -0.010  -0.004   0.011   0.006  -0.006  -0.006  -0.008   0.002   0.002  -0.001
 -0.002   0.046  -0.002  -0.317  -0.018   0.010   0.203   0.020   0.062   0.033  -0.019  -0.011   0.033   0.013   0.007  -0.003
  0.000   0.017   0.003   0.008   0.180  -0.003  -0.010  -0.122   0.005  -0.006   0.009  -0.007   0.004   0.001  -0.001   0.002
  0.006  -0.044   0.020   0.015  -0.002  -0.007  -0.004   0.001   0.068  -0.027   0.003   0.014  -0.033   0.014  -0.006   0.000
 -0.001   0.001  -0.023  -0.015  -0.231   0.017   0.016   0.156   0.010   0.097  -0.004  -0.011   0.009   0.003   0.020  -0.001
 -0.004   0.060  -0.325  -0.022   0.021   0.185   0.016  -0.009  -0.008   0.049  -0.025  -0.018   0.043  -0.001   0.010  -0.005
 -0.000   0.081  -0.045  -0.012  -0.032   0.041   0.011   0.031   0.065  -0.018  -0.029   0.070  -0.088   0.014  -0.003  -0.006
  0.004  -0.005  -0.232  -0.004  -0.005   0.138   0.011   0.004  -0.013  -0.006   0.006   0.006   0.009  -0.002  -0.002   0.001
  0.002  -0.052   0.005   0.400   0.026  -0.011  -0.232  -0.023  -0.067  -0.036   0.022   0.014  -0.038  -0.014  -0.008   0.004
  0.000  -0.020  -0.004  -0.012  -0.229   0.004   0.011   0.139  -0.006   0.007  -0.009   0.007  -0.005  -0.001   0.001  -0.002
 -0.006   0.048  -0.023  -0.017   0.003   0.008   0.005  -0.002  -0.075   0.029  -0.004  -0.016   0.037  -0.015   0.007  -0.000
  0.001   0.001   0.030   0.021   0.294  -0.019  -0.018  -0.178  -0.010  -0.107   0.004   0.012  -0.009  -0.003  -0.022   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   0.001   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   0.001  -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  -0.001   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   0.000   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  -0.001   0.001   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  -0.000  -0.000  -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   0.001  -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  -0.001   0.001   0.001  -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   0.000  -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   0.001  -0.001  -0.001   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   0.000  -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   0.001  -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  -0.000   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


------------------------ 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   5.846   0.943   0.783   9.604
    2        2.033   5.847   0.964   0.792   9.636
    3        2.033   5.847   0.954   0.789   9.623
    4        2.032   5.845   0.948   0.784   9.610
    5        2.031   5.845   0.938   0.778   9.592
    6        2.031   5.845   0.940   0.779   9.595
    7        2.032   5.847   0.950   0.784   9.613
    8        2.031   5.844   0.943   0.781   9.598
    9        2.072   5.812   0.758   1.168   9.810
   10        2.032   5.846   0.951   0.787   9.615
   11        2.030   5.844   0.932   0.776   9.582
   12        2.030   5.844   0.936   0.778   9.588
   13        2.031   5.845   0.937   0.777   9.590
   14        2.032   5.847   0.951   0.787   9.617
   15        2.032   5.846   0.948   0.788   9.614
   16        2.031   5.844   0.942   0.785   9.602
   17        2.072   5.816   0.756   1.164   9.808
   18        2.032   5.844   0.946   0.789   9.611
   19        2.032   5.847   0.950   0.784   9.614
   20        2.042   5.835   1.036   0.814   9.727
   21        2.043   5.839   1.033   0.820   9.735
   22        2.032   5.846   0.947   0.783   9.607
   23        2.032   5.846   0.947   0.783   9.608
   24        2.031   5.844   0.935   0.778   9.587
   25        2.032   5.847   0.949   0.783   9.611
   26        2.032   5.847   0.946   0.784   9.610
   27        2.031   5.844   0.941   0.779   9.595
   28        2.030   5.843   0.927   0.773   9.573
   29        2.032   5.846   0.949   0.785   9.612
   30        2.031   5.842   0.938   0.780   9.591
   31        2.032   5.847   0.953   0.786   9.617
   32        2.032   5.846   0.944   0.782   9.604
   33        1.576   3.501   0.000   0.000   5.077
   34        1.577   3.511   0.000   0.000   5.088
   35        1.577   3.508   0.000   0.000   5.085
   36        1.578   3.510   0.000   0.000   5.088
   37        1.578   3.516   0.000   0.000   5.094
   38        1.577   3.507   0.000   0.000   5.084
   39        1.578   3.510   0.000   0.000   5.088
   40        1.576   3.502   0.000   0.000   5.078
   41        1.576   3.504   0.000   0.000   5.080
   42        1.578   3.515   0.000   0.000   5.093
   43        1.577   3.509   0.000   0.000   5.085
   44        1.579   3.517   0.000   0.000   5.096
   45        1.576   3.500   0.000   0.000   5.076
   46        1.577   3.512   0.000   0.000   5.089
   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   3.506   0.000   0.000   5.083
   50        1.576   3.499   0.000   0.000   5.075
   51        1.577   3.509   0.000   0.000   5.086
   52        1.578   3.507   0.000   0.000   5.084
   53        1.577   3.507   0.000   0.000   5.084
   54        1.578   3.515   0.000   0.000   5.093
   55        1.577   3.510   0.000   0.000   5.087
   56        1.577   3.507   0.000   0.000   5.084
   57        1.578   3.508   0.000   0.000   5.086
   58        1.577   3.507   0.000   0.000   5.084
   59        1.576   3.507   0.000   0.000   5.082
   60        1.579   3.518   0.000   0.000   5.097
   61        1.576   3.505   0.000   0.000   5.082
   62        1.576   3.506   0.000   0.000   5.082
   63        1.578   3.515   0.000   0.000   5.093
   64        1.579   3.524   0.000   0.000   5.103
   65        1.578   3.511   0.000   0.000   5.089
   66        1.578   3.507   0.000   0.000   5.084
   67        1.578   3.510   0.000   0.000   5.087
   68        1.575   3.505   0.000   0.000   5.080
   69        1.577   3.510   0.000   0.000   5.088
   70        1.577   3.506   0.000   0.000   5.084
   71        1.574   3.496   0.000   0.000   5.070
   72        1.575   3.500   0.000   0.000   5.075
   73        1.577   3.507   0.000   0.000   5.084
   74        1.577   3.506   0.000   0.000   5.083
   75        1.577   3.507   0.000   0.000   5.085
   76        1.577   3.506   0.000   0.000   5.083
   77        1.577   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        1.576   3.500   0.000   0.000   5.075
   81        1.577   3.507   0.000   0.000   5.085
   82        1.579   3.520   0.000   0.000   5.099
   83        1.576   3.491   0.000   0.000   5.066
   84        1.578   3.518   0.000   0.000   5.095
   85        1.577   3.506   0.000   0.000   5.082
   86        1.577   3.505   0.000   0.000   5.082
   87        1.577   3.506   0.000   0.000   5.083
   88        1.577   3.507   0.000   0.000   5.084
   89        1.577   3.505   0.000   0.000   5.081
   90        1.578   3.511   0.000   0.000   5.090
   91        1.577   3.502   0.000   0.000   5.078
   92        1.577   3.505   0.000   0.000   5.082
   93        1.578   3.507   0.000   0.000   5.085
   94        1.577   3.507   0.000   0.000   5.084
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.465 407.959  30.032  25.884 628.340



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.009   0.009
    2       -0.000  -0.000   0.001   0.008   0.008
    3       -0.000  -0.000   0.001   0.008   0.009
    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   0.001   0.001
    9       -0.003  -0.007   0.022   0.866   0.877
   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  -0.009  -0.009
   15        0.000   0.000  -0.001  -0.009  -0.009
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.003   0.007  -0.021  -0.855  -0.866
   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  -0.000  -0.004  -0.005
   21        0.000   0.000  -0.000  -0.002  -0.002
   22       -0.000   0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000  -0.000   0.001   0.001
   25        0.000   0.000  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.009  -0.009
   27        0.000   0.000  -0.000  -0.002  -0.002
   28       -0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   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   0.000   0.000   0.000   0.000
   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  -0.003   0.000   0.000  -0.003
   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  -0.003   0.000   0.000  -0.003
   64       -0.001  -0.011   0.000   0.000  -0.011
   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  -0.003   0.000   0.000  -0.004
   72       -0.000  -0.004   0.000   0.000  -0.005
   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   0.005
   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   0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000   0.000
   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   0.000   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   0.001

    CHARGE:  cpu time      0.0748: real time      0.0748
    FORLOC:  cpu time      0.0177: real time      0.0177
    FORHF :  cpu time     54.5991: real time     54.6321
    FORNL :  cpu time      0.6529: real time      0.6548
    STRESS:  cpu time      1.9727: real time      1.9747
    FORCOR:  cpu time      0.2749: real time      0.2750
    FORHAR:  cpu time      0.0275: real time      0.0277
    MIXING:  cpu time      0.0008: real time      0.0008
    OFIELD:  cpu time      0.0015: 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  -18360.18802-18352.66436-18372.65063    16.53828     7.23290    33.57926
  Hartree  3574.21791  3589.52547  3579.50147     0.97687     4.16557    16.96023
  E(xc)   -2770.32807 -2770.37385 -2770.39754     0.13158     0.00568     0.06932
  Local   -1447.36400 -1470.51754 -1440.16163   -15.11789   -11.56206   -51.00066
  n-local   723.66928   724.21191   724.66982    -1.97866     0.21010    -0.43167
  augment  -572.97206  -572.95684  -573.24644    -1.64525    -0.05788    -0.07138
  Kinetic 15514.66555 15513.52206 15512.87969     1.44664    -0.09334     1.34964
  Fock     -982.42883  -981.96805  -981.03797     2.01119     0.23267    -0.50354
  -------------------------------------------------------------------------------------
  Total      39.44386    38.95091    39.72887     2.36274     0.13364    -0.04881
  in kB      51.13588    50.49680    51.50537     3.06311     0.17325    -0.06328
  external pressure =       51.05 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
 -----------------------------------------------------------------------------------------------
   0.907E+01 -.177E+02 -.168E+02   -.933E+01 0.177E+02 0.169E+02   0.128E+00 -.133E+00 -.180E+00   0.582E-04 -.508E-04 -.348E-05
   0.200E+02 -.269E+01 -.203E+02   -.202E+02 0.261E+01 0.205E+02   0.188E+00 0.319E-01 -.101E+00   0.141E-04 -.265E-04 0.320E-04
   0.279E+02 -.247E+02 -.493E+01   -.279E+02 0.246E+02 0.497E+01   -.144E+00 0.954E-01 -.161E+00   -.193E-04 0.281E-04 0.867E-04
   -.747E+01 0.178E+01 0.227E+01   0.737E+01 -.136E+01 -.158E+01   -.631E-01 -.350E+00 -.466E+00   -.531E-04 -.297E-04 0.600E-05
   -.396E+02 -.349E+02 -.394E+02   0.397E+02 0.349E+02 0.398E+02   -.548E-01 0.129E+00 -.419E+00   -.368E-04 -.108E-03 -.120E-03
   0.395E+02 0.467E+02 -.362E+02   -.394E+02 -.465E+02 0.368E+02   -.758E-01 -.277E+00 -.352E+00   0.131E-03 0.818E-04 -.431E-04
   -.113E+01 -.611E+01 -.159E+01   0.705E+00 0.584E+01 0.187E+01   0.284E+00 0.287E+00 -.104E+00   -.532E-05 0.326E-04 0.162E-04
   -.348E+02 -.357E+02 -.419E+02   0.349E+02 0.360E+02 0.410E+02   -.171E+00 -.295E+00 0.666E+00   -.285E-05 -.661E-04 0.931E-04
   0.124E+03 -.101E+03 -.107E+03   -.124E+03 0.102E+03 0.108E+03   -.372E+00 -.354E+00 0.758E-02   0.563E-03 -.192E-03 0.545E-03
   0.436E+02 0.404E+02 -.458E+02   -.435E+02 -.402E+02 0.449E+02   -.222E+00 -.857E-01 0.727E+00   -.522E-04 -.197E-04 0.126E-03
   0.397E+02 -.404E+02 0.346E+02   -.392E+02 0.404E+02 -.347E+02   -.499E+00 0.106E+00 0.103E+00   0.433E-04 0.295E-05 -.306E-04
   0.456E+02 -.342E+02 0.385E+02   -.455E+02 0.336E+02 -.384E+02   -.221E+00 0.486E+00 -.511E-01   -.791E-04 0.345E-05 -.719E-04
   0.371E+01 -.159E+01 0.887E+01   -.395E+01 0.180E+01 -.860E+01   0.169E+00 -.193E+00 -.136E+00   0.118E-05 -.108E-04 -.725E-04
   -.230E+02 0.436E+01 -.147E+02   0.231E+02 -.455E+01 0.148E+02   -.131E+00 0.580E-01 -.996E-01   -.100E-03 0.373E-04 -.407E-04
   -.595E+01 0.103E+02 -.830E+01   0.625E+01 -.104E+02 0.869E+01   -.101E-01 0.240E+00 -.421E+00   0.495E-05 0.831E-04 0.451E-05
   -.391E+02 -.328E+02 -.400E+02   0.391E+02 0.325E+02 0.395E+02   -.202E-01 0.966E-01 0.609E+00   -.114E-03 -.755E-04 0.976E-04
   -.113E+03 0.113E+03 -.997E+02   0.114E+03 -.114E+03 0.101E+03   0.569E-01 -.125E+00 -.203E+00   0.602E-04 0.333E-03 0.594E-03
   0.399E+02 0.355E+02 -.471E+02   -.397E+02 -.352E+02 0.460E+02   -.151E+00 -.140E+00 0.862E+00   0.452E-04 0.278E-04 0.118E-03
   -.208E+02 -.173E+02 0.760E+00   0.206E+02 0.169E+02 -.967E+00   0.222E+00 0.356E+00 0.196E+00   -.396E-04 -.807E-05 -.102E-04
   -.122E+03 -.109E+03 0.117E+03   0.120E+03 0.107E+03 -.116E+03   0.136E+01 0.107E+01 -.101E+01   0.929E-04 0.554E-04 0.557E-04
   0.108E+03 0.108E+03 0.113E+03   -.107E+03 -.107E+03 -.112E+03   -.834E+00 -.124E+01 -.853E+00   -.561E-04 -.102E-03 -.101E-03
   0.172E+02 0.173E+02 -.626E+01   -.170E+02 -.171E+02 0.584E+01   -.176E+00 -.287E+00 0.432E+00   -.274E-04 0.710E-05 -.191E-04
   -.926E+01 -.116E+02 0.182E+02   0.952E+01 0.112E+02 -.179E+02   -.676E-01 0.269E+00 -.290E+00   0.819E-05 -.889E-05 -.849E-04
   0.393E+02 -.362E+02 0.426E+02   -.387E+02 0.354E+02 -.419E+02   -.434E+00 0.602E+00 -.423E+00   0.233E-04 0.157E-04 -.155E-03
   0.131E+02 -.199E+01 0.134E+02   -.129E+02 0.174E+01 -.134E+02   -.128E+00 0.338E+00 -.145E-01   -.448E-04 0.619E-05 -.923E-04
   -.201E+02 0.114E+02 -.940E+01   0.204E+02 -.117E+02 0.942E+01   -.224E+00 0.304E+00 0.459E-01   -.502E-04 0.503E-04 0.840E-04
   -.404E+02 0.342E+02 0.345E+02   0.403E+02 -.338E+02 -.347E+02   0.168E+00 -.355E+00 -.186E-01   -.427E-04 0.128E-04 0.651E-05
   -.403E+02 0.411E+02 0.313E+02   0.398E+02 -.407E+02 -.315E+02   0.472E+00 -.390E+00 0.740E-01   0.279E-04 -.115E-04 -.257E-04
   -.175E+02 0.278E+01 0.163E+02   0.174E+02 -.250E+01 -.159E+02   0.109E+00 -.326E+00 -.312E+00   -.348E-04 -.258E-04 -.868E-04
   -.405E+02 0.348E+02 0.457E+02   0.401E+02 -.345E+02 -.449E+02   0.452E+00 -.262E+00 -.687E+00   0.371E-04 0.466E-05 -.143E-03
   0.102E+02 0.842E+01 0.215E+02   -.106E+02 -.828E+01 -.212E+02   0.207E+00 -.279E-01 -.284E+00   0.336E-04 0.414E-05 -.873E-04
   -.197E+01 0.363E+01 0.762E+01   0.198E+01 -.358E+01 -.764E+01   -.142E+00 -.763E-01 -.696E-01   -.332E-04 0.348E-04 -.605E-04
   -.351E+01 0.499E+01 0.218E+01   0.396E+01 -.546E+01 -.245E+01   -.492E+00 0.342E+00 0.205E+00   -.616E-04 -.175E-04 0.200E-04
   -.399E+02 0.284E+02 0.123E+02   0.410E+02 -.286E+02 -.133E+02   -.868E+00 0.368E+00 0.780E+00   0.148E-04 0.190E-04 0.377E-04
   -.376E+02 -.405E+01 0.287E+02   0.386E+02 0.424E+01 -.295E+02   -.825E+00 -.259E+00 0.800E+00   0.188E-04 -.685E-05 -.319E-04
   0.295E+02 0.245E+02 0.741E+00   -.293E+02 -.245E+02 -.731E+00   -.929E-01 0.313E+00 0.107E+00   -.762E-05 -.200E-04 0.384E-04
   0.639E+00 0.592E+01 -.253E-01   -.757E+00 -.669E+01 -.314E-01   0.136E+00 0.465E+00 0.993E-01   -.199E-04 0.934E-05 0.879E-05
   -.292E+02 -.280E+02 0.113E+02   0.290E+02 0.286E+02 -.123E+02   0.159E+00 -.584E+00 0.929E+00   -.230E-04 -.324E-04 0.377E-04
   0.211E+02 0.147E+02 0.243E+02   -.202E+02 -.158E+02 -.243E+02   -.803E+00 0.801E+00 0.829E-01   -.206E-04 0.311E-05 -.646E-04
   0.386E+01 0.163E+01 0.197E+01   -.436E+01 -.121E+01 -.136E+01   0.416E+00 -.400E+00 -.544E+00   -.241E-04 0.930E-05 -.262E-04
   -.953E+01 -.462E+01 0.104E+02   0.939E+01 0.518E+01 -.110E+02   0.257E+00 -.661E+00 0.503E+00   -.105E-05 0.112E-05 -.299E-04
   -.652E+01 -.494E+01 -.736E+00   0.723E+01 0.563E+01 0.108E+01   -.482E+00 -.475E+00 -.532E+00   -.279E-04 -.749E-05 -.299E-04
   -.700E+01 0.243E+01 -.136E+01   0.658E+01 -.192E+01 0.152E+01   0.417E+00 -.534E+00 -.211E+00   -.130E-04 0.262E-04 -.484E-04
   -.411E+02 -.148E+02 -.317E+02   0.421E+02 0.163E+02 0.316E+02   -.989E+00 -.119E+01 0.102E+00   -.103E-03 -.473E-04 -.172E-04
   -.165E+00 0.240E+01 0.418E+01   0.157E+00 -.267E+01 -.447E+01   0.567E-01 0.389E+00 0.220E+00   0.875E-05 -.120E-04 0.253E-04
   0.379E+02 -.328E+02 0.642E+01   -.388E+02 0.335E+02 -.638E+01   0.829E+00 -.589E+00 -.102E+00   0.216E-05 0.487E-04 -.938E-05
   0.849E+01 0.232E+02 0.316E+02   -.887E+01 -.233E+02 -.328E+02   0.172E+00 0.829E-01 0.908E+00   0.209E-04 -.139E-04 -.573E-04
   0.496E+01 0.612E+01 0.187E+01   -.470E+01 -.691E+01 -.130E+01   -.753E-01 0.688E+00 -.472E+00   0.532E-05 -.277E-05 -.295E-04
   -.723E+01 -.210E+01 -.332E+01   0.824E+01 0.188E+01 0.446E+01   -.872E+00 -.111E-01 -.751E+00   -.183E-04 -.628E-05 -.316E-04
   -.446E+01 0.105E+01 -.347E+01   0.515E+01 -.124E+01 0.465E+01   -.596E+00 0.214E+00 -.107E+01   0.205E-04 0.496E-05 -.974E-04
   0.649E+01 0.131E+02 0.117E+01   -.629E+01 -.137E+02 -.808E+00   -.143E+00 0.335E+00 -.380E+00   0.118E-04 0.947E-05 -.315E-04
   0.572E+01 -.562E+01 -.553E+00   -.659E+01 0.635E+01 0.888E+00   0.758E+00 -.647E+00 -.276E+00   -.111E-04 0.469E-05 -.143E-04
   -.472E+01 -.911E+01 0.368E+01   0.429E+01 0.956E+01 -.393E+01   0.302E+00 -.516E+00 0.319E+00   -.187E-04 -.255E-04 -.377E-04
   0.421E+02 0.124E+02 -.391E+02   -.431E+02 -.129E+02 0.399E+02   0.833E+00 0.278E+00 -.722E+00   0.911E-04 -.675E-05 0.882E-04
   -.435E+01 0.488E+01 -.834E+01   0.433E+01 -.484E+01 0.838E+01   0.154E+00 -.129E+00 -.298E-01   -.337E-04 0.259E-04 0.328E-04
   0.323E+00 -.678E+01 -.401E+01   -.155E+01 0.758E+01 0.355E+01   0.101E+01 -.556E+00 0.393E+00   -.144E-04 0.517E-05 0.332E-04
   -.110E+02 -.201E+02 0.332E+02   0.121E+02 0.196E+02 -.344E+02   -.963E+00 0.395E+00 0.102E+01   0.144E-04 0.127E-04 -.388E-04
   0.108E+02 0.811E+00 -.254E+01   -.117E+02 -.107E+01 0.309E+01   0.646E+00 0.184E+00 -.456E+00   0.142E-04 0.920E-07 -.300E-04
   0.124E+02 -.114E+01 -.120E+01   -.127E+02 0.550E+00 0.148E+01   0.143E+00 0.443E+00 -.353E+00   0.233E-04 -.159E-04 -.323E-04
   0.145E+02 0.416E+02 -.352E+02   -.155E+02 -.428E+02 0.352E+02   0.833E+00 0.116E+01 -.154E+00   0.418E-04 0.957E-04 0.617E-04
   0.172E+02 -.915E-01 -.112E+02   -.180E+02 -.362E+00 0.113E+02   0.528E+00 0.263E+00 -.156E+00   0.237E-04 0.765E-05 0.333E-04
   0.847E+00 -.638E+01 -.140E+02   -.703E+00 0.601E+01 0.146E+02   0.628E-01 0.330E+00 -.212E+00   -.366E-04 -.193E-04 0.393E-04
   -.135E+02 -.423E+02 -.326E+02   0.144E+02 0.436E+02 0.324E+02   -.545E+00 -.101E+01 0.206E-01   0.924E-05 -.102E-03 0.350E-04
   0.130E+02 -.159E+02 -.202E+02   -.115E+02 0.153E+02 0.198E+02   -.124E+01 0.414E+00 0.386E+00   0.676E-04 -.198E-04 0.799E-04
   0.233E+01 0.124E+02 -.122E+02   -.295E+01 -.135E+02 0.114E+02   0.604E+00 0.687E+00 0.628E+00   -.611E-04 -.180E-04 0.399E-04
   0.436E+01 -.169E+02 -.185E+01   -.462E+01 0.170E+02 0.238E+01   0.108E+00 -.105E+00 -.316E+00   -.481E-04 -.640E-05 0.118E-04
   -.258E+02 -.129E+02 -.238E+02   0.270E+02 0.129E+02 0.248E+02   -.859E+00 0.191E+00 -.779E+00   -.393E-04 -.491E-04 0.237E-04
   0.522E+00 0.114E+01 -.825E+02   -.660E+00 -.748E+00 0.836E+02   0.686E-01 -.357E+00 -.102E+01   0.110E-03 0.700E-04 -.144E-03
   0.153E+02 0.148E+02 -.142E+02   -.148E+02 -.150E+02 0.139E+02   -.568E+00 0.692E-01 0.436E+00   0.238E-04 0.145E-04 0.342E-04
   -.490E+01 0.322E+01 -.369E+00   0.508E+01 -.379E+01 0.190E+00   -.139E+00 0.386E+00 0.143E+00   -.191E-04 0.956E-05 0.292E-04
   -.104E+02 -.790E+02 0.191E+02   0.110E+02 0.796E+02 -.201E+02   -.646E+00 -.373E+00 0.706E+00   0.439E-04 -.453E-05 0.330E-04
   0.774E+02 0.515E+00 0.158E+02   -.776E+02 0.185E+00 -.167E+02   0.180E+00 -.379E+00 0.948E+00   -.680E-04 -.634E-04 0.326E-04
   -.329E+01 0.191E+02 0.375E-01   0.358E+01 -.199E+02 -.208E+00   -.238E+00 0.711E+00 0.171E+00   -.273E-04 0.132E-04 0.155E-04
   0.190E+02 -.173E+02 0.194E+02   -.191E+02 0.176E+02 -.199E+02   0.443E-01 -.201E+00 0.491E+00   0.597E-05 0.103E-04 -.461E-04
   0.340E+01 0.321E+01 0.208E+02   -.387E+01 -.372E+01 -.217E+02   0.516E+00 0.456E+00 0.835E+00   -.293E-04 -.847E-05 -.290E-04
   0.584E+00 0.290E+01 -.479E+01   -.917E+00 -.320E+01 0.595E+01   0.312E+00 0.249E+00 -.994E+00   -.140E-04 -.154E-04 -.197E-04
   -.211E+02 0.187E+02 -.170E+02   0.210E+02 -.185E+02 0.168E+02   0.184E+00 -.112E+00 -.119E-02   -.310E-04 0.768E-04 0.367E-04
   -.363E+01 -.815E+01 -.156E+02   0.397E+01 0.874E+01 0.155E+02   -.358E+00 -.358E+00 0.707E-01   0.971E-05 -.412E-05 0.373E-04
   -.651E+02 -.127E+02 0.137E+02   0.640E+02 0.139E+02 -.143E+02   0.907E+00 -.115E+01 0.509E+00   0.129E-04 -.433E-04 0.452E-04
   0.144E+02 0.599E+02 0.238E+02   -.157E+02 -.587E+02 -.253E+02   0.124E+01 -.814E+00 0.117E+01   -.405E-04 -.102E-03 0.103E-03
   0.181E+02 -.134E+02 0.695E+01   -.181E+02 0.149E+02 -.778E+01   -.667E-01 -.108E+01 0.762E+00   0.116E-04 0.124E-04 0.157E-04
   0.778E+00 0.687E+01 -.767E+01   -.305E+01 -.950E+01 0.104E+02   0.193E+01 0.212E+01 -.211E+01   -.250E-05 -.560E-05 -.236E-04
   0.488E+01 -.280E+01 0.611E+02   -.546E+01 0.347E+01 -.595E+02   0.592E+00 -.666E+00 -.130E+01   0.354E-04 0.137E-04 -.116E-03
   0.269E+01 -.735E+01 0.470E+01   -.129E+01 0.944E+01 -.329E+01   -.112E+01 -.165E+01 -.120E+01   -.853E-05 -.109E-04 -.405E-04
   -.124E+01 0.395E+01 -.351E+01   0.166E+01 -.449E+01 0.398E+01   -.427E+00 0.451E+00 -.309E+00   -.141E-04 0.573E-05 -.250E-04
   -.333E+01 -.134E+02 -.122E+01   0.344E+01 0.133E+02 0.102E+01   -.687E-01 -.341E-01 0.111E+00   0.856E-05 -.287E-04 -.550E-04
   0.222E+02 0.246E+01 -.733E+00   -.227E+02 -.260E+01 0.724E+00   0.452E+00 0.956E-01 0.475E-01   0.260E-04 0.107E-04 -.492E-04
   -.390E+01 0.267E+00 0.554E+01   0.416E+01 -.118E+00 -.589E+01   -.180E+00 -.750E-01 0.329E+00   -.243E-04 0.184E-04 -.248E-04
   -.204E+02 -.202E+00 0.549E+00   0.208E+02 0.343E+00 -.604E+00   -.374E+00 -.332E-01 -.191E-01   -.179E-05 -.388E-05 0.188E-04
   -.155E+02 0.199E+02 0.150E+02   0.150E+02 -.208E+02 -.152E+02   0.603E+00 0.565E+00 0.165E+00   0.119E-04 0.110E-04 -.344E-04
   0.991E+00 -.128E+01 0.120E+02   -.729E+00 0.147E+01 -.117E+02   -.319E+00 -.200E+00 -.282E+00   0.918E-05 -.515E-05 -.316E-04
   -.194E+02 0.677E+01 -.307E+01   0.197E+02 -.779E+01 0.355E+01   -.261E+00 0.919E+00 -.537E+00   -.192E-04 -.620E-05 -.650E-04
   0.400E+01 0.146E+02 0.924E+01   -.397E+01 -.146E+02 -.104E+02   -.126E+00 -.119E+00 0.732E+00   0.276E-04 0.242E-04 -.559E-04
   0.191E+01 -.842E+01 0.151E+01   -.172E+01 0.881E+01 -.143E+01   -.227E+00 -.220E+00 -.822E-01   0.116E-04 -.369E-05 -.198E-04
   -.845E+01 0.749E+01 -.553E+01   0.883E+01 -.854E+01 0.613E+01   -.416E+00 0.881E+00 -.481E+00   -.150E-04 0.697E-05 -.218E-04
 -----------------------------------------------------------------------------------------------
   0.306E+00 0.671E+00 0.612E+01   0.185E-12 0.215E-12 0.368E-12   -.264E+00 -.697E+00 -.364E+01   0.192E-03 -.683E-04 0.207E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38723      0.03619     -0.00808        -0.095571     -0.256669     -0.125845
      8.03875      2.73798     -0.04884         0.091602     -0.042665      0.064641
      8.08466      0.03092      2.63771        -0.118331      0.035117     -0.170115
      0.02488      0.05778     10.69091        -0.201766     -0.042909      0.069521
      2.69361      2.70468     -0.00067        -0.005540      0.115223     -0.094072
      5.37899      5.41030      0.00621        -0.003965     -0.119670      0.076728
      8.07589      8.10029     10.70358        -0.055206      0.109660      0.151246
      2.70770      0.00409      2.67422        -0.182063     -0.110669      0.067392
      5.44146      2.64314      2.61388        -0.230559     -0.126298     -0.064738
      8.07511      5.40351      2.64935        -0.172754      0.094972      0.119685
      5.38022     10.72100      5.34675        -0.122393      0.150535      0.086241
      8.05016      2.71245      5.31434        -0.142041      0.091284      0.019817
      8.05380      0.05884      7.99569        -0.018257     -0.033901      0.095226
      0.00371      5.42269      0.00379        -0.071800     -0.114500     -0.019505
      2.70015      8.06715      0.04672         0.283785      0.258121     -0.153080
      0.02092      2.72888      2.61643        -0.013176     -0.138761      0.276321
      2.64598      5.41797      2.66686        -0.105356      0.016342     -0.198698
      5.40018      8.03323      2.66878        -0.004960      0.086710      0.026561
     -0.01677      0.04494      5.30821         0.157698      0.053227      0.046234
      2.59976      2.62184      5.42829        -0.122172     -0.053376     -0.167304
      5.44681      5.45286      5.44650         0.240765      0.182388      0.048517
      8.06513      8.09829      5.32955         0.010749     -0.186434      0.155099
      2.69136      0.03748      8.06699         0.186891     -0.061547     -0.064744
      5.36289      2.71012      8.00948         0.061280      0.003490      0.136933
      8.05650      5.40184      8.05437        -0.050718      0.186378     -0.036923
      0.01017      8.08847      2.68033         0.002369      0.037897      0.076435
     -0.00911      5.42173      5.38625         0.093369      0.015340     -0.233612
      2.66997      8.07168      5.40320         0.149065     -0.056654     -0.148665
     -0.02429      2.76439      8.04038         0.040274     -0.133935     -0.033571
      2.65741      5.42536      8.07905         0.145462     -0.025648     -0.074739
      5.37874      8.09371      8.08567        -0.079462      0.114918     -0.064887
      0.01706      8.12385      8.05156        -0.180314     -0.053211     -0.119339
      9.42308      4.09819      4.02662        -0.114409     -0.083221     -0.025670
      1.27748      6.74654      4.09836         0.032410      0.247376     -0.032817
      1.29730      4.10894      6.74530         0.112479     -0.117870      0.113665
      6.73000      6.65808      3.99249         0.032476      0.437347      0.139111
      9.39035      9.48148      3.98613         0.044084     -0.236139      0.062130
      1.34918      1.33961      3.96338        -0.042257     -0.132079      0.133099
      6.71237      4.06666      6.70987         0.022744     -0.115508      0.128918
      9.40539      6.77345      6.70107        -0.015508     -0.041035     -0.020606
      1.32268      9.49107      6.71242         0.151084     -0.213148      0.015332
      9.35979      4.05172      9.41406         0.159334      0.157777     -0.265441
      1.34735      6.78306      9.41094         0.052177     -0.109301     -0.076091
      1.32752      3.98199      1.29253        -0.175307      0.107063      0.003705
      4.02517      9.33662      4.02830         0.062703      0.189294     -0.028707
      6.78472      1.24231      4.04472         0.088557      0.073660     -0.069945
      4.05637      6.73311      6.84577        -0.180057      0.034755     -0.155107
      6.68942      9.42211      6.68256         0.178080      0.004323      0.023379
      9.37440      1.43335      6.58493         0.021505     -0.240513      0.293271
      3.99803      4.05941      9.28801         0.013635      0.061090     -0.059374
      6.71562      6.78196      9.38351         0.028436     -0.221688     -0.071867
      9.42475      9.43610      9.34461        -0.000386     -0.011930      0.018457
      1.37160      1.42804      9.33233        -0.095145     -0.144057      0.116594
      6.80078      4.12168      1.27280        -0.092861     -0.132424     -0.002999
      9.38343      6.79455      1.32900         0.166227     -0.114476      0.007434
      1.39405      9.38895      1.35418        -0.065706      0.166980     -0.018943
      4.00821      1.35492      6.76209        -0.030125     -0.043285     -0.021351
      4.07453      9.44075      9.38598        -0.210781     -0.039626      0.037182
      6.73036      1.40624      9.34661        -0.119967     -0.079202     -0.132853
      4.09099      6.75077      1.38965        -0.033556      0.129665     -0.214809
      6.76356      9.44161      1.32420        -0.158983     -0.150533      0.007830
      9.36034      1.41854      1.21547         0.225734      0.008426      0.330602
      3.92816      1.26256      1.32520         0.295633      0.156665     -0.147884
      6.71279      1.36499      1.26921         0.089770     -0.111174      0.020730
      9.42089      4.12458      1.35185         0.075334     -0.241680     -0.049697
      9.43137      1.42465      3.90452        -0.134067     -0.079885      0.168701
      1.28940      1.32320      1.28958         0.219423      0.162217      0.135388
      4.05408      4.02748      1.32306        -0.054350     -0.012182     -0.088015
      6.74997      6.76949      1.30387        -0.175838     -0.063232      0.146314
      9.44485      9.47261      1.30816         0.016120     -0.131104     -0.017908
      4.02897      1.40120      4.09962        -0.135815      0.161272     -0.125930
      6.61140      4.00830      4.04056         0.074137      0.288511      0.219233
      9.37667      6.78374      4.00973         0.026633     -0.020466      0.031759
      6.69499      1.37255      6.68234        -0.047108      0.056037     -0.004616
      9.35600      4.08636      6.71430         0.129304      0.017903      0.013199
      9.40981      1.37888      9.28354         0.029868     -0.011067      0.025463
      1.31506      6.73851      1.35841         0.030914      0.061625     -0.216858
      4.08434      9.36821      1.34486        -0.069004      0.190330      0.021168
      1.46416      3.99520      4.07797        -0.075797     -0.132463      0.003380
      4.03399      6.55489      4.16947         0.144198      0.243201     -0.175453
      6.71764      9.32254      4.00046        -0.029584      0.241296      0.047811
      1.31000      1.42099      6.65950        -0.056909     -0.200076      0.258708
      3.99739      4.04917      6.43506         0.095391     -0.084746      0.093145
      6.72648      6.73555      6.69887         0.105999      0.204404      0.038340
      9.38745      9.46053      6.65124        -0.072801     -0.020468      0.119064
      4.05332      1.39645      9.41294         0.038687     -0.069521     -0.072590
      6.66959      4.08451      9.34783         0.071585     -0.031932      0.046726
      9.39956      6.73223      9.37498         0.053102      0.069509      0.021928
      1.34937      9.39380      4.04333        -0.029665      0.113347     -0.066335
      1.34156      6.80052      6.74865         0.173712     -0.184786     -0.010969
      4.02110      9.40932      6.70480        -0.101207     -0.025190      0.002868
      1.31425      4.10051      9.40180         0.052355      0.034136     -0.138956
      4.03179      6.74803      9.49525        -0.107808     -0.075475     -0.323782
      6.75504      9.44061      9.36594        -0.073744      0.143712     -0.008107
      1.38775      9.45659      9.39432        -0.101990     -0.035198      0.052279
 -----------------------------------------------------------------------------------
    total drift:                                0.006276     -0.094505     -0.011946


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1020.73087436 eV

  energy  without entropy=    -1020.73087436  energy(sigma->0) =    -1020.73087436

 d Force = 0.4055859E+00[ 0.192E+00, 0.619E+00]  d Energy = 0.4055944E+00-0.854E-05
 d Force = 0.1664004E+02[ 0.123E+02, 0.209E+02]  d Ewald  = 0.1663440E+02 0.563E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9860: real time      3.9879


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.405594  1 .order   -0.405586   -0.619247   -0.191925
  (g-gl).g = 0.639E+00      g.g   = 0.675E+00  gl.gl    = 0.126E+01
 g(Force)  = 0.675E+00   g(Stress)= 0.000E+00 ortho     = 0.343E-02
 gamma     =   0.50814
 trial     =   0.91439
 opt step  =   1.32507  (harmonic =   1.32507) maximal distance =0.07014609
 next E    = -1020.773966   (d E  =  -0.44869)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0382: real time      0.0676
    FEWALD:  cpu time      0.0055: real time      0.0057

 real space projection operators:
  total allocation   :      64554.38 KBytes
  max/ min on nodes  :       4814.06       3679.94

    ORTHCH:  cpu time      0.2157: real time      0.2157
     LOOP+:  cpu time   1159.5990: real time   1160.8252


--------------------------------------- Ionic step       20  -------------------------------------------




--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2693: real time      0.2693
    SETDIJ:  cpu time      3.7075: real time      3.7094
     EDDAV:  cpu time     26.0548: real time     26.0740
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0804: real time      0.0804
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.1144: real time     30.1355

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.6795933E+00  (-0.4307923E+01)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.3012943 magnetization       0.0012009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10738.95841705
  -exchange      EXHF   =      2069.58094065
  -V(xc)+E(xc)   XCENC  =      1528.39072167
  PAW double counting   =     61083.50876463   -60475.47830524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.42494532
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.05128011 eV

  energy without entropy =    -1020.05128011  energy(sigma->0) =    -1020.05128011
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2984: real time      0.3163
    SETDIJ:  cpu time      3.7163: real time      3.7176
     EDDAV:  cpu time     27.3417: real time     27.3615
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.4365: real time     31.4755

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.6790904E+00  (-0.3016933E+00)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2822919 magnetization       0.0021541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10737.68193574
  -exchange      EXHF   =      2069.54119002
  -V(xc)+E(xc)   XCENC  =      1528.33522716
  PAW double counting   =     61087.77663866   -60479.69514462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4693.33630657
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.73037052 eV

  energy without entropy =    -1020.73037052  energy(sigma->0) =    -1020.73037052
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2942
    SETDIJ:  cpu time      3.7167: real time      3.7187
     EDDAV:  cpu time     27.7223: real time     27.7420
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0761: real time      0.0761
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7987: real time     31.8332

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.4573010E-01  (-0.2699576E-01)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2683443 magnetization       0.0025614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10738.45611411
  -exchange      EXHF   =      2069.78900831
  -V(xc)+E(xc)   XCENC  =      1528.38061351
  PAW double counting   =     61082.64341278   -60474.55808041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.90490127
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77610061 eV

  energy without entropy =    -1020.77610061  energy(sigma->0) =    -1020.77610061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2957
    SETDIJ:  cpu time      3.7154: real time      3.7172
     EDDAV:  cpu time     28.0851: real time     28.1044
       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     32.1584: real time     32.1974

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.3203329E-02  (-0.5922053E-02)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2668042 magnetization       0.0014968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10738.84649721
  -exchange      EXHF   =      2069.71453428
  -V(xc)+E(xc)   XCENC  =      1528.39522256
  PAW double counting   =     61077.66246714   -60469.60924233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.41934230
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77289729 eV

  energy without entropy =    -1020.77289729  energy(sigma->0) =    -1020.77289729
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2828: real time      0.2954
    SETDIJ:  cpu time      3.7150: real time      3.7168
     EDDAV:  cpu time     27.7803: real time     27.7986
       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     31.8578: real time     31.8906

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.9444659E-03  (-0.2454184E-02)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2687330 magnetization       0.0005233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10738.92609716
  -exchange      EXHF   =      2069.68516032
  -V(xc)+E(xc)   XCENC  =      1528.39401570
  PAW double counting   =     61074.64967319   -60466.62526569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.28128867
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77384175 eV

  energy without entropy =    -1020.77384175  energy(sigma->0) =    -1020.77384175
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2941: real time      0.2942
    SETDIJ:  cpu time      3.7145: real time      3.7164
     EDDAV:  cpu time     28.2233: real time     28.2428
       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     32.3118: real time     32.3332

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.1506662E-03  (-0.8770368E-03)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part      -16.2676925 magnetization       0.0000420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.03944874
  -exchange      EXHF   =      2069.71241842
  -V(xc)+E(xc)   XCENC  =      1528.39917506
  PAW double counting   =     61072.55104579   -60464.53862494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.18851857
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77399242 eV

  energy without entropy =    -1020.77399242  energy(sigma->0) =    -1020.77399242
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2770: real time      0.2941
    SETDIJ:  cpu time      3.7105: real time      3.7122
     EDDAV:  cpu time     28.1826: real time     28.2032
       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     32.2494: real time     32.2888

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.2488684E-03  (-0.3523473E-03)
 number of electron     761.9999996 magnetization       0.0000001
 augmentation part      -16.2678505 magnetization       0.0000907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.04923209
  -exchange      EXHF   =      2069.69363765
  -V(xc)+E(xc)   XCENC  =      1528.39798184
  PAW double counting   =     61071.27369055   -60463.27133656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.14894324
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77424129 eV

  energy without entropy =    -1020.77424129  energy(sigma->0) =    -1020.77424129
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2949
    SETDIJ:  cpu time      3.7390: real time      3.7404
     EDDAV:  cpu time     28.2633: real time     28.2843
       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     32.3585: real time     32.3982

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.8349313E-04  (-0.1281325E-03)
 number of electron     761.9999996 magnetization       0.0000001
 augmentation part      -16.2675022 magnetization       0.0001086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.08156274
  -exchange      EXHF   =      2069.70080448
  -V(xc)+E(xc)   XCENC  =      1528.39954070
  PAW double counting   =     61070.46084996   -60462.46359464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.12032311
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77432478 eV

  energy without entropy =    -1020.77432478  energy(sigma->0) =    -1020.77432478
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2953
    SETDIJ:  cpu time      3.7180: real time      3.7199
     EDDAV:  cpu time     28.1157: real time     28.1356
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1927: real time     32.2291

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.4486556E-04  (-0.5856999E-04)
 number of electron     761.9999996 magnetization       0.0000001
 augmentation part      -16.2675878 magnetization       0.0000238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.07751402
  -exchange      EXHF   =      2069.69378582
  -V(xc)+E(xc)   XCENC  =      1528.39907270
  PAW double counting   =     61069.94847592   -60461.95527620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.11287442
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77436965 eV

  energy without entropy =    -1020.77436965  energy(sigma->0) =    -1020.77436965
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2948
    SETDIJ:  cpu time      3.7158: real time      3.7178
     EDDAV:  cpu time     28.2701: real time     28.2906
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.3461: real time     32.3828

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.1812263E-04  (-0.2467077E-04)
 number of electron     761.9999996 magnetization       0.0000001
 augmentation part      -16.2670967 magnetization      -0.0000995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.09022341
  -exchange      EXHF   =      2069.69899754
  -V(xc)+E(xc)   XCENC  =      1528.40006248
  PAW double counting   =     61069.64705288   -60461.65623669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.10400112
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77438777 eV

  energy without entropy =    -1020.77438777  energy(sigma->0) =    -1020.77438777
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2933: real time      0.2939
    SETDIJ:  cpu time      3.7158: real time      3.7172
     EDDAV:  cpu time     28.1940: real time     28.2162
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.2825: real time     32.3067

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.9813021E-05  (-0.1174612E-04)
 number of electron     761.9999996 magnetization       0.0000001
 augmentation part      -16.2669901 magnetization      -0.0002404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.08820829
  -exchange      EXHF   =      2069.69501332
  -V(xc)+E(xc)   XCENC  =      1528.39974563
  PAW double counting   =     61069.44840553   -60461.46020484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.09910949
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77439758 eV

  energy without entropy =    -1020.77439758  energy(sigma->0) =    -1020.77439758
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2769: real time      0.2934
    SETDIJ:  cpu time      3.7235: real time      3.7254
     EDDAV:  cpu time     26.8113: real time     26.8304
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0787
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8920: real time     30.9300

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.4756451E-05  (-0.5624627E-05)
 number of electron     761.9999996 magnetization       0.0000001
 augmentation part      -16.2666877 magnetization      -0.0003549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.09722641
  -exchange      EXHF   =      2069.69823919
  -V(xc)+E(xc)   XCENC  =      1528.40030453
  PAW double counting   =     61069.35823849   -60461.37188561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.09203308
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77440234 eV

  energy without entropy =    -1020.77440234  energy(sigma->0) =    -1020.77440234
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2946: real time      0.2947
    SETDIJ:  cpu time      3.7157: real time      3.7174
     EDDAV:  cpu time     27.3072: real time     27.3245
       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     31.3962: real time     31.4153

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.3187908E-05  (-0.3368938E-05)
 number of electron     761.9999996 magnetization       0.0000001
 augmentation part      -16.2665592 magnetization      -0.0004260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.10437135
  -exchange      EXHF   =      2069.69753077
  -V(xc)+E(xc)   XCENC  =      1528.40053196
  PAW double counting   =     61069.28280577   -60461.29811321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.08275004
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77440553 eV

  energy without entropy =    -1020.77440553  energy(sigma->0) =    -1020.77440553
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2952
    SETDIJ:  cpu time      3.6932: real time      3.6951
     EDDAV:  cpu time     26.6906: real time     26.7090
       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     30.7440: real time     30.7787

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.2065539E-05  (-0.1889553E-05)
 number of electron     761.9999996 magnetization       0.0000001
 augmentation part      -16.2665084 magnetization      -0.0004774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.10462021
  -exchange      EXHF   =      2069.69657918
  -V(xc)+E(xc)   XCENC  =      1528.40046839
  PAW double counting   =     61069.26932076   -60461.28592998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.08018628
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77440759 eV

  energy without entropy =    -1020.77440759  energy(sigma->0) =    -1020.77440759
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2951
    SETDIJ:  cpu time      3.7127: real time      3.7144
     EDDAV:  cpu time     25.5381: real time     25.5551
       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     29.6074: real time     29.6434

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1486530E-05  (-0.1150399E-05)
 number of electron     761.9999996 magnetization       0.0000001
 augmentation part      -16.2664513 magnetization      -0.0005295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.10710932
  -exchange      EXHF   =      2069.69705265
  -V(xc)+E(xc)   XCENC  =      1528.40056100
  PAW double counting   =     61069.25785460   -60461.27526323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.07746533
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77440908 eV

  energy without entropy =    -1020.77440908  energy(sigma->0) =    -1020.77440908
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2961
    SETDIJ:  cpu time      3.7153: real time      3.7167
     EDDAV:  cpu time     25.1830: real time     25.2017
       DOS:  cpu time      0.0014: 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     29.2556: real time     29.2936

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.1339007E-05  (-0.9289597E-06)
 number of electron     761.9999996 magnetization       0.0000001
 augmentation part      -16.2663476 magnetization      -0.0005758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.10996160
  -exchange      EXHF   =      2069.69737057
  -V(xc)+E(xc)   XCENC  =      1528.40070211
  PAW double counting   =     61069.25585180   -60461.27385974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.07447412
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77441042 eV

  energy without entropy =    -1020.77441042  energy(sigma->0) =    -1020.77441042
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2931
    SETDIJ:  cpu time      3.7371: real time      3.7390
     EDDAV:  cpu time     25.3865: real time     25.4045
       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     29.4796: real time     29.5150

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1252854E-05  (-0.8108020E-06)
 number of electron     761.9999996 magnetization       0.0000001
 augmentation part      -16.2663188 magnetization      -0.0006070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.11247953
  -exchange      EXHF   =      2069.69727882
  -V(xc)+E(xc)   XCENC  =      1528.40079691
  PAW double counting   =     61069.25360711   -60461.27220876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.07136678
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77441167 eV

  energy without entropy =    -1020.77441167  energy(sigma->0) =    -1020.77441167
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2962
    SETDIJ:  cpu time      3.7200: real time      3.7214
     EDDAV:  cpu time     25.3360: real time     25.3548
       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      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.4309: real time     29.4519

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1172506E-05  (-0.7062656E-06)
 number of electron     761.9999996 magnetization       0.0000001
 augmentation part      -16.2662818 magnetization      -0.0006331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.11426155
  -exchange      EXHF   =      2069.69732364
  -V(xc)+E(xc)   XCENC  =      1528.40087568
  PAW double counting   =     61069.25472507   -60461.27373537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.06930087
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77441284 eV

  energy without entropy =    -1020.77441284  energy(sigma->0) =    -1020.77441284
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2821: real time      0.2953
    SETDIJ:  cpu time      3.7126: real time      3.7144
     EDDAV:  cpu time     25.0871: real time     25.1036
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0920: real time      0.0920
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.1762: real time     29.2076

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1108509E-05  (-0.6410186E-06)
 number of electron     761.9999996 magnetization       0.0000001
 augmentation part      -16.2662637 magnetization      -0.0006679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.11554608
  -exchange      EXHF   =      2069.69728246
  -V(xc)+E(xc)   XCENC  =      1528.40092090
  PAW double counting   =     61069.25559720   -60461.27493731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.06769168
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77441395 eV

  energy without entropy =    -1020.77441395  energy(sigma->0) =    -1020.77441395
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2945
    SETDIJ:  cpu time      3.7163: real time      3.7181
     EDDAV:  cpu time     25.0838: real time     25.1009
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.1570: real time     29.1929

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1057493E-05  (-0.5941198E-06)
 number of electron     761.9999996 magnetization       0.0000001
 augmentation part      -16.2662457 magnetization      -0.0006861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.11641228
  -exchange      EXHF   =      2069.69729119
  -V(xc)+E(xc)   XCENC  =      1528.40094975
  PAW double counting   =     61069.25691440   -60461.27649041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.06662822
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77441501 eV

  energy without entropy =    -1020.77441501  energy(sigma->0) =    -1020.77441501
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2989
    SETDIJ:  cpu time      3.7175: real time      3.7193
     EDDAV:  cpu time     25.1085: real time     25.1253
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.1837: real time     29.2221

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.1006892E-05  (-0.5536610E-06)
 number of electron     761.9999996 magnetization       0.0000001
 augmentation part      -16.2662378 magnetization      -0.0007060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.11700244
  -exchange      EXHF   =      2069.69728672
  -V(xc)+E(xc)   XCENC  =      1528.40097290
  PAW double counting   =     61069.25784390   -60461.27760550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.06587216
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77441601 eV

  energy without entropy =    -1020.77441601  energy(sigma->0) =    -1020.77441601
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2959
    SETDIJ:  cpu time      3.7155: real time      3.7167
     EDDAV:  cpu time     25.0021: real time     25.0187
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.0003: real time     29.0325

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.9612168E-06  (-0.5238206E-06)
 number of electron     761.9999996 magnetization       0.0000001
 augmentation part      -16.2662378 magnetization      -0.0007060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.78299744
  -Hartree energ DENC   =    -10739.11740302
  -exchange      EXHF   =      2069.69729373
  -V(xc)+E(xc)   XCENC  =      1528.40098502
  PAW double counting   =     61069.25835258   -60461.27824279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.06536305
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77441698 eV

  energy without entropy =    -1020.77441698  energy(sigma->0) =    -1020.77441698
  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 -73.5937       2 -73.5868       3 -73.5704       4 -73.6522       5 -73.6173
       6 -73.6556       7 -73.6367       8 -73.6476       9 -69.8961      10 -73.5977
      11 -73.6844      12 -73.6818      13 -73.7309      14 -73.7006      15 -73.6107
      16 -73.6870      17 -69.9094      18 -73.5952      19 -73.6281      20 -73.5227
      21 -73.4293      22 -73.6580      23 -73.6439      24 -73.7036      25 -73.7373
      26 -73.6148      27 -73.6964      28 -73.7708      29 -73.6842      30 -73.7847
      31 -73.6268      32 -73.7146      33 -61.2516      34 -61.1266      35 -61.3302
      36 -61.2302      37 -61.3289      38 -61.2285      39 -61.3310      40 -61.2524
      41 -61.2531      42 -61.4240      43 -61.3421      44 -61.2546      45 -61.2362
      46 -61.1328      47 -61.3371      48 -61.2534      49 -61.2708      50 -61.2175
      51 -61.3245      52 -61.2990      53 -61.2688      54 -61.1600      55 -61.2787
      56 -61.2219      57 -61.2977      58 -61.2113      59 -61.2360      60 -61.1766
      61 -61.1966      62 -61.2348      63 -61.1938      64 -61.3585      65 -61.3337
      66 -61.2379      67 -61.2662      68 -60.9641      69 -61.2358      70 -61.2248
      71 -61.1541      72 -61.0887      73 -61.2141      74 -61.2947      75 -61.3474
      76 -61.2945      77 -61.3489      78 -61.1588      79 -61.0928      80 -61.1267
      81 -61.2298      82 -61.4009      83 -61.3572      84 -61.3989      85 -61.2453
      86 -61.1530      87 -61.2509      88 -61.3406      89 -61.2133      90 -61.4659
      91 -61.2201      92 -61.2361      93 -61.3069      94 -61.2531      95 -61.3243



 E-fermi :   7.9621     XC(G=0):  -9.3672     alpha+bet :-16.8580

 Fermi energy:         7.9403538042

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5368      1.00000
      2     -30.4189      1.00000
      3     -30.4013      1.00000
      4     -30.3814      1.00000
      5     -30.3795      1.00000
      6     -30.3668      1.00000
      7     -30.3577      1.00000
      8     -30.3406      1.00000
      9     -30.3216      1.00000
     10     -30.3177      1.00000
     11     -30.3082      1.00000
     12     -30.2972      1.00000
     13     -30.2858      1.00000
     14     -30.2829      1.00000
     15     -30.2786      1.00000
     16     -30.2751      1.00000
     17     -30.2702      1.00000
     18     -30.2655      1.00000
     19     -30.2536      1.00000
     20     -30.2464      1.00000
     21     -30.2382      1.00000
     22     -30.2277      1.00000
     23     -30.2226      1.00000
     24     -30.2117      1.00000
     25     -30.1960      1.00000
     26     -30.1872      1.00000
     27     -30.1790      1.00000
     28     -30.1682      1.00000
     29     -30.1634      1.00000
     30     -30.1507      1.00000
     31     -28.3861      1.00000
     32     -27.9629      1.00000
     33     -16.0938      1.00000
     34     -16.0622      1.00000
     35     -16.0525      1.00000
     36     -15.7710      1.00000
     37     -15.7209      1.00000
     38     -15.6970      1.00000
     39     -15.6942      1.00000
     40     -15.3860      1.00000
     41     -15.3457      1.00000
     42     -15.3310      1.00000
     43     -15.3157      1.00000
     44     -15.2874      1.00000
     45     -15.2723      1.00000
     46     -15.2630      1.00000
     47     -15.2405      1.00000
     48     -15.2316      1.00000
     49     -15.2118      1.00000
     50     -15.2037      1.00000
     51     -15.2018      1.00000
     52     -15.1963      1.00000
     53     -15.1877      1.00000
     54     -15.1786      1.00000
     55     -15.1585      1.00000
     56     -15.1541      1.00000
     57     -15.1438      1.00000
     58     -15.1347      1.00000
     59     -15.1187      1.00000
     60     -15.1043      1.00000
     61     -15.0884      1.00000
     62     -15.0873      1.00000
     63     -15.0699      1.00000
     64     -15.0339      1.00000
     65     -14.9793      1.00000
     66     -14.9175      1.00000
     67     -14.8710      1.00000
     68     -14.8546      1.00000
     69     -14.5928      1.00000
     70     -14.4927      1.00000
     71     -14.4532      1.00000
     72     -14.4253      1.00000
     73     -14.3883      1.00000
     74     -14.3625      1.00000
     75     -14.3582      1.00000
     76     -14.3282      1.00000
     77     -14.2938      1.00000
     78     -14.2778      1.00000
     79     -14.2248      1.00000
     80     -14.2209      1.00000
     81     -13.8637      1.00000
     82     -13.2820      1.00000
     83     -13.2094      1.00000
     84     -13.1925      1.00000
     85     -13.1864      1.00000
     86     -13.1764      1.00000
     87     -13.1463      1.00000
     88     -13.1333      1.00000
     89     -12.9743      1.00000
     90     -12.8406      1.00000
     91     -12.8032      1.00000
     92     -12.7919      1.00000
     93     -12.7757      1.00000
     94     -12.7524      1.00000
     95     -12.4349      1.00000
     96     -12.0774      1.00000
     97     -12.0536      1.00000
     98     -12.0466      1.00000
     99     -12.0315      1.00000
    100     -12.0242      1.00000
    101     -12.0135      1.00000
    102     -11.9921      1.00000
    103     -11.9756      1.00000
    104     -11.9572      1.00000
    105     -11.9333      1.00000
    106     -11.8637      1.00000
    107     -11.8459      1.00000
    108     -11.7157      1.00000
    109     -11.7142      1.00000
    110     -11.7015      1.00000
    111     -11.6831      1.00000
    112     -11.6769      1.00000
    113     -11.6709      1.00000
    114     -11.6670      1.00000
    115     -11.6506      1.00000
    116     -11.6470      1.00000
    117     -11.6383      1.00000
    118     -11.6356      1.00000
    119     -11.6314      1.00000
    120     -11.6265      1.00000
    121     -11.6176      1.00000
    122     -11.6129      1.00000
    123     -11.6110      1.00000
    124     -11.6085      1.00000
    125     -11.5988      1.00000
    126     -11.5941      1.00000
    127     -11.5902      1.00000
    128     -11.5882      1.00000
    129     -11.5806      1.00000
    130     -11.5682      1.00000
    131     -11.5611      1.00000
    132     -11.5483      1.00000
    133     -11.5402      1.00000
    134     -11.4014      1.00000
    135     -11.3907      1.00000
    136     -11.3494      1.00000
    137     -11.3127      1.00000
    138     -11.0542      1.00000
    139     -10.9751      1.00000
    140     -10.9613      1.00000
    141     -10.9409      1.00000
    142     -10.6811      1.00000
    143     -10.4004      1.00000
    144     -10.0750      1.00000
    145     -10.0549      1.00000
    146     -10.0444      1.00000
    147     -10.0194      1.00000
    148     -10.0154      1.00000
    149      -9.9847      1.00000
    150      -9.9564      1.00000
    151      -9.9365      1.00000
    152      -9.9283      1.00000
    153      -9.9091      1.00000
    154      -9.8543      1.00000
    155      -9.6680      1.00000
    156      -9.6294      1.00000
    157      -9.5879      1.00000
    158      -9.5726      1.00000
    159      -9.5491      1.00000
    160      -9.5358      1.00000
    161      -9.5187      1.00000
    162      -9.5109      1.00000
    163      -9.4857      1.00000
    164      -9.4711      1.00000
    165      -9.4495      1.00000
    166      -9.4239      1.00000
    167      -9.4114      1.00000
    168      -9.3575      1.00000
    169      -9.3477      1.00000
    170      -9.3237      1.00000
    171      -9.2796      1.00000
    172      -9.2682      1.00000
    173      -9.2559      1.00000
    174      -9.2381      1.00000
    175      -9.2205      1.00000
    176      -9.1966      1.00000
    177      -9.1897      1.00000
    178      -9.1501      1.00000
    179      -9.0153      1.00000
    180      -9.0009      1.00000
    181      -8.9940      1.00000
    182      -8.8619      1.00000
    183      -8.8349      1.00000
    184      -8.7550      1.00000
    185      -8.6062      1.00000
    186      -8.4343      1.00000
    187      -8.4039      1.00000
    188      -8.3696      1.00000
    189      -7.7843      1.00000
    190      -7.6646      1.00000
    191      -7.6605      1.00000
    192       0.2542      1.00000
    193       0.2616      1.00000
    194       0.2647      1.00000
    195       0.2679      1.00000
    196       0.2801      1.00000
    197       0.2888      1.00000
    198       1.1752      1.00000
    199       1.1817      1.00000
    200       1.1928      1.00000
    201       1.2061      1.00000
    202       1.2091      1.00000
    203       1.2133      1.00000
    204       1.2314      1.00000
    205       1.2482      1.00000
    206       1.2643      1.00000
    207       1.2685      1.00000
    208       1.2898      1.00000
    209       1.3126      1.00000
    210       1.3234      1.00000
    211       1.3320      1.00000
    212       1.3354      1.00000
    213       1.3421      1.00000
    214       1.3506      1.00000
    215       1.3543      1.00000
    216       1.3582      1.00000
    217       1.3702      1.00000
    218       1.3791      1.00000
    219       1.4042      1.00000
    220       1.4103      1.00000
    221       1.4451      1.00000
    222       1.4607      1.00000
    223       1.4781      1.00000
    224       1.5686      1.00000
    225       1.5817      1.00000
    226       1.5974      1.00000
    227       1.6078      1.00000
    228       1.6212      1.00000
    229       1.6250      1.00000
    230       1.6386      1.00000
    231       1.6478      1.00000
    232       1.6620      1.00000
    233       1.6672      1.00000
    234       1.6764      1.00000
    235       1.6852      1.00000
    236       1.6949      1.00000
    237       1.7081      1.00000
    238       1.7111      1.00000
    239       1.7225      1.00000
    240       1.7294      1.00000
    241       1.7342      1.00000
    242       1.7454      1.00000
    243       1.7647      1.00000
    244       1.8025      1.00000
    245       1.8180      1.00000
    246       1.8274      1.00000
    247       1.8509      1.00000
    248       1.8712      1.00000
    249       1.8919      1.00000
    250       1.8983      1.00000
    251       1.9563      1.00000
    252       1.9671      1.00000
    253       1.9873      1.00000
    254       2.0126      1.00000
    255       2.0318      1.00000
    256       2.0367      1.00000
    257       2.0777      1.00000
    258       2.1092      1.00000
    259       2.1372      1.00000
    260       2.1684      1.00000
    261       2.1866      1.00000
    262       2.1998      1.00000
    263       2.2343      1.00000
    264       2.2539      1.00000
    265       2.2567      1.00000
    266       2.4833      1.00000
    267       2.4945      1.00000
    268       2.5006      1.00000
    269       2.5058      1.00000
    270       2.5160      1.00000
    271       2.5334      1.00000
    272       2.5364      1.00000
    273       2.5425      1.00000
    274       2.5670      1.00000
    275       2.6947      1.00000
    276       2.7023      1.00000
    277       2.7190      1.00000
    278       2.8593      1.00000
    279       2.9341      1.00000
    280       2.9705      1.00000
    281       2.9872      1.00000
    282       2.9992      1.00000
    283       3.0099      1.00000
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    300       3.2736      1.00000
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    302       3.2981      1.00000
    303       3.3057      1.00000
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    305       3.3428      1.00000
    306       3.3471      1.00000
    307       3.3554      1.00000
    308       3.3676      1.00000
    309       3.3729      1.00000
    310       3.3816      1.00000
    311       3.3944      1.00000
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    315       3.4523      1.00000
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    320       3.5358      1.00000
    321       3.5564      1.00000
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    334       3.8040      1.00000
    335       3.8326      1.00000
    336       3.8377      1.00000
    337       3.8520      1.00000
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    339       3.8726      1.00000
    340       3.8808      1.00000
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    463       8.9797      0.00000
    464       8.9872      0.00000
 Fermi energy:         7.9621456943

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5374      1.00000
      2     -30.4193      1.00000
      3     -30.4022      1.00000
      4     -30.3827      1.00000
      5     -30.3797      1.00000
      6     -30.3673      1.00000
      7     -30.3577      1.00000
      8     -30.3406      1.00000
      9     -30.3234      1.00000
     10     -30.3180      1.00000
     11     -30.3092      1.00000
     12     -30.2976      1.00000
     13     -30.2855      1.00000
     14     -30.2836      1.00000
     15     -30.2788      1.00000
     16     -30.2750      1.00000
     17     -30.2702      1.00000
     18     -30.2662      1.00000
     19     -30.2523      1.00000
     20     -30.2448      1.00000
     21     -30.2386      1.00000
     22     -30.2277      1.00000
     23     -30.2224      1.00000
     24     -30.2129      1.00000
     25     -30.1968      1.00000
     26     -30.1874      1.00000
     27     -30.1799      1.00000
     28     -30.1660      1.00000
     29     -30.1612      1.00000
     30     -30.1510      1.00000
     31     -28.3823      1.00000
     32     -27.9628      1.00000
     33     -16.0937      1.00000
     34     -16.0623      1.00000
     35     -16.0525      1.00000
     36     -15.7708      1.00000
     37     -15.7211      1.00000
     38     -15.6971      1.00000
     39     -15.6941      1.00000
     40     -15.3858      1.00000
     41     -15.3448      1.00000
     42     -15.3311      1.00000
     43     -15.3155      1.00000
     44     -15.2882      1.00000
     45     -15.2718      1.00000
     46     -15.2628      1.00000
     47     -15.2403      1.00000
     48     -15.2315      1.00000
     49     -15.2119      1.00000
     50     -15.2040      1.00000
     51     -15.2019      1.00000
     52     -15.1970      1.00000
     53     -15.1882      1.00000
     54     -15.1786      1.00000
     55     -15.1586      1.00000
     56     -15.1533      1.00000
     57     -15.1443      1.00000
     58     -15.1350      1.00000
     59     -15.1187      1.00000
     60     -15.1042      1.00000
     61     -15.0880      1.00000
     62     -15.0868      1.00000
     63     -15.0697      1.00000
     64     -15.0342      1.00000
     65     -14.9790      1.00000
     66     -14.9135      1.00000
     67     -14.8751      1.00000
     68     -14.8558      1.00000
     69     -14.5914      1.00000
     70     -14.4939      1.00000
     71     -14.4530      1.00000
     72     -14.4252      1.00000
     73     -14.3886      1.00000
     74     -14.3622      1.00000
     75     -14.3583      1.00000
     76     -14.3272      1.00000
     77     -14.2927      1.00000
     78     -14.2816      1.00000
     79     -14.2259      1.00000
     80     -14.2181      1.00000
     81     -13.8615      1.00000
     82     -13.2820      1.00000
     83     -13.2095      1.00000
     84     -13.1931      1.00000
     85     -13.1863      1.00000
     86     -13.1762      1.00000
     87     -13.1453      1.00000
     88     -13.1330      1.00000
     89     -12.9751      1.00000
     90     -12.8420      1.00000
     91     -12.8012      1.00000
     92     -12.7914      1.00000
     93     -12.7759      1.00000
     94     -12.7519      1.00000
     95     -12.4349      1.00000
     96     -12.0776      1.00000
     97     -12.0545      1.00000
     98     -12.0468      1.00000
     99     -12.0316      1.00000
    100     -12.0251      1.00000
    101     -12.0127      1.00000
    102     -11.9924      1.00000
    103     -11.9769      1.00000
    104     -11.9577      1.00000
    105     -11.9334      1.00000
    106     -11.8646      1.00000
    107     -11.8435      1.00000
    108     -11.7158      1.00000
    109     -11.7144      1.00000
    110     -11.7013      1.00000
    111     -11.6841      1.00000
    112     -11.6775      1.00000
    113     -11.6708      1.00000
    114     -11.6669      1.00000
    115     -11.6509      1.00000
    116     -11.6472      1.00000
    117     -11.6385      1.00000
    118     -11.6355      1.00000
    119     -11.6318      1.00000
    120     -11.6268      1.00000
    121     -11.6177      1.00000
    122     -11.6139      1.00000
    123     -11.6115      1.00000
    124     -11.6092      1.00000
    125     -11.5991      1.00000
    126     -11.5940      1.00000
    127     -11.5897      1.00000
    128     -11.5881      1.00000
    129     -11.5806      1.00000
    130     -11.5684      1.00000
    131     -11.5604      1.00000
    132     -11.5482      1.00000
    133     -11.5404      1.00000
    134     -11.4021      1.00000
    135     -11.3911      1.00000
    136     -11.3497      1.00000
    137     -11.3094      1.00000
    138     -11.0503      1.00000
    139     -11.0261      1.00000
    140     -10.9659      1.00000
    141     -10.8937      1.00000
    142     -10.6917      1.00000
    143     -10.3869      1.00000
    144     -10.0750      1.00000
    145     -10.0551      1.00000
    146     -10.0444      1.00000
    147     -10.0195      1.00000
    148     -10.0140      1.00000
    149      -9.9869      1.00000
    150      -9.9669      1.00000
    151      -9.9324      1.00000
    152      -9.9182      1.00000
    153      -9.9093      1.00000
    154      -9.8582      1.00000
    155      -9.6551      1.00000
    156      -9.6292      1.00000
    157      -9.5875      1.00000
    158      -9.5707      1.00000
    159      -9.5552      1.00000
    160      -9.5405      1.00000
    161      -9.5187      1.00000
    162      -9.5082      1.00000
    163      -9.4876      1.00000
    164      -9.4695      1.00000
    165      -9.4496      1.00000
    166      -9.4251      1.00000
    167      -9.4146      1.00000
    168      -9.3573      1.00000
    169      -9.3478      1.00000
    170      -9.3226      1.00000
    171      -9.2773      1.00000
    172      -9.2706      1.00000
    173      -9.2588      1.00000
    174      -9.2399      1.00000
    175      -9.2235      1.00000
    176      -9.1923      1.00000
    177      -9.1882      1.00000
    178      -9.1505      1.00000
    179      -9.0046      1.00000
    180      -8.9913      1.00000
    181      -8.9817      1.00000
    182      -8.8615      1.00000
    183      -8.8321      1.00000
    184      -8.7898      1.00000
    185      -8.5940      1.00000
    186      -8.4336      1.00000
    187      -8.4136      1.00000
    188      -8.3677      1.00000
    189      -7.7816      1.00000
    190      -7.6674      1.00000
    191      -7.6626      1.00000
    192       0.2541      1.00000
    193       0.2625      1.00000
    194       0.2641      1.00000
    195       0.2676      1.00000
    196       0.2802      1.00000
    197       0.2889      1.00000
    198       1.1749      1.00000
    199       1.1813      1.00000
    200       1.1922      1.00000
    201       1.2061      1.00000
    202       1.2093      1.00000
    203       1.2143      1.00000
    204       1.2314      1.00000
    205       1.2483      1.00000
    206       1.2645      1.00000
    207       1.2684      1.00000
    208       1.2901      1.00000
    209       1.3125      1.00000
    210       1.3235      1.00000
    211       1.3320      1.00000
    212       1.3354      1.00000
    213       1.3421      1.00000
    214       1.3506      1.00000
    215       1.3543      1.00000
    216       1.3585      1.00000
    217       1.3709      1.00000
    218       1.3789      1.00000
    219       1.4041      1.00000
    220       1.4095      1.00000
    221       1.4450      1.00000
    222       1.4605      1.00000
    223       1.4787      1.00000
    224       1.5683      1.00000
    225       1.5825      1.00000
    226       1.5968      1.00000
    227       1.6077      1.00000
    228       1.6216      1.00000
    229       1.6254      1.00000
    230       1.6390      1.00000
    231       1.6476      1.00000
    232       1.6618      1.00000
    233       1.6668      1.00000
    234       1.6757      1.00000
    235       1.6853      1.00000
    236       1.6949      1.00000
    237       1.7084      1.00000
    238       1.7117      1.00000
    239       1.7227      1.00000
    240       1.7297      1.00000
    241       1.7345      1.00000
    242       1.7453      1.00000
    243       1.7648      1.00000
    244       1.8026      1.00000
    245       1.8182      1.00000
    246       1.8274      1.00000
    247       1.8517      1.00000
    248       1.8707      1.00000
    249       1.8925      1.00000
    250       1.8982      1.00000
    251       1.9558      1.00000
    252       1.9672      1.00000
    253       1.9868      1.00000
    254       2.0127      1.00000
    255       2.0319      1.00000
    256       2.0369      1.00000
    257       2.0764      1.00000
    258       2.1090      1.00000
    259       2.1371      1.00000
    260       2.1682      1.00000
    261       2.1864      1.00000
    262       2.1999      1.00000
    263       2.2352      1.00000
    264       2.2548      1.00000
    265       2.2578      1.00000
    266       2.4830      1.00000
    267       2.4958      1.00000
    268       2.5005      1.00000
    269       2.5044      1.00000
    270       2.5164      1.00000
    271       2.5335      1.00000
    272       2.5366      1.00000
    273       2.5425      1.00000
    274       2.5673      1.00000
    275       2.6927      1.00000
    276       2.7037      1.00000
    277       2.7191      1.00000
    278       2.8591      1.00000
    279       2.9342      1.00000
    280       2.9705      1.00000
    281       2.9872      1.00000
    282       2.9992      1.00000
    283       3.0100      1.00000
    284       3.0414      1.00000
    285       3.0456      1.00000
    286       3.0571      1.00000
    287       3.1012      1.00000
    288       3.1133      1.00000
    289       3.1256      1.00000
    290       3.1370      1.00000
    291       3.1490      1.00000
    292       3.1658      1.00000
    293       3.1692      1.00000
    294       3.1816      1.00000
    295       3.2072      1.00000
    296       3.2295      1.00000
    297       3.2405      1.00000
    298       3.2480      1.00000
    299       3.2624      1.00000
    300       3.2735      1.00000
    301       3.2904      1.00000
    302       3.2972      1.00000
    303       3.3063      1.00000
    304       3.3259      1.00000
    305       3.3426      1.00000
    306       3.3473      1.00000
    307       3.3560      1.00000
    308       3.3666      1.00000
    309       3.3741      1.00000
    310       3.3809      1.00000
    311       3.3937      1.00000
    312       3.4035      1.00000
    313       3.4319      1.00000
    314       3.4452      1.00000
    315       3.4525      1.00000
    316       3.4618      1.00000
    317       3.4794      1.00000
    318       3.5002      1.00000
    319       3.5212      1.00000
    320       3.5345      1.00000
    321       3.5585      1.00000
    322       3.5828      1.00000
    323       3.5991      1.00000
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    325       3.6328      1.00000
    326       3.6412      1.00000
    327       3.6695      1.00000
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    329       3.7221      1.00000
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    331       3.7499      1.00000
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    350       3.9944      1.00000
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    420       8.7795      0.00000
    421       8.7819      0.00000
    422       8.7842      0.00000
    423       8.7878      0.00000
    424       8.7887      0.00000
    425       8.7908      0.00000
    426       8.7933      0.00000
    427       8.7974      0.00000
    428       8.8010      0.00000
    429       8.8071      0.00000
    430       8.8082      0.00000
    431       8.8092      0.00000
    432       8.8125      0.00000
    433       8.8171      0.00000
    434       8.8202      0.00000
    435       8.8303      0.00000
    436       8.8335      0.00000
    437       8.8387      0.00000
    438       8.8485      0.00000
    439       8.8552      0.00000
    440       8.8644      0.00000
    441       8.8714      0.00000
    442       8.8752      0.00000
    443       8.8779      0.00000
    444       8.8788      0.00000
    445       8.8880      0.00000
    446       8.8913      0.00000
    447       8.8934      0.00000
    448       8.8998      0.00000
    449       8.9044      0.00000
    450       8.9081      0.00000
    451       8.9143      0.00000
    452       8.9185      0.00000
    453       8.9367      0.00000
    454       8.9402      0.00000
    455       8.9443      0.00000
    456       8.9517      0.00000
    457       8.9599      0.00000
    458       8.9663      0.00000
    459       8.9672      0.00000
    460       8.9718      0.00000
    461       8.9736      0.00000
    462       8.9775      0.00000
    463       8.9807      0.00000
    464       8.9860      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
 21.748 -16.322  -0.005  -0.006   0.005   0.004   0.005  -0.003
-16.322   8.069   0.002   0.003  -0.003  -0.002  -0.002   0.002
 -0.005   0.002  10.582   0.004   0.001  -5.312  -0.003  -0.001
 -0.006   0.003   0.004  10.582   0.004  -0.003  -5.312  -0.004
  0.005  -0.003   0.001   0.004  10.583  -0.001  -0.004  -5.314
  0.004  -0.002  -5.312  -0.003  -0.001  14.044   0.002   0.000
  0.005  -0.002  -0.003  -5.312  -0.004   0.002  14.044   0.003
 -0.003   0.002  -0.001  -0.004  -5.314   0.000   0.003  14.047
  0.000  -0.000   0.002  -0.000  -0.001  -0.001  -0.000   0.001
  0.002  -0.001  -0.001  -0.001  -0.000   0.001   0.001  -0.000
 -0.000   0.000   0.001  -0.002  -0.001  -0.001   0.002   0.000
  0.002  -0.001  -0.000   0.002  -0.002  -0.000  -0.001   0.001
  0.000  -0.000   0.001  -0.000   0.001  -0.001  -0.000  -0.000
 -0.001   0.000  -0.003  -0.000   0.003   0.001   0.000  -0.002
 -0.005   0.002   0.003   0.003  -0.000  -0.002  -0.002   0.000
  0.001  -0.000  -0.002   0.004   0.002   0.001  -0.003  -0.001
 -0.005   0.002  -0.000  -0.003   0.003   0.000   0.001  -0.002
 -0.001   0.000  -0.003   0.000  -0.003   0.002   0.000   0.001
 -0.001   0.000   0.013   0.001  -0.002  -0.003  -0.000   0.001
 -0.001   0.000   0.000  -0.000  -0.001   0.001   0.000   0.001
 -0.001   0.000   0.009  -0.002   0.000  -0.002   0.002  -0.000
  0.001  -0.001   0.001  -0.016   0.000  -0.001   0.004  -0.001
 -0.000  -0.000   0.000  -0.001   0.008  -0.000   0.002  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.011  -0.000   0.000   0.003
 -0.001   0.000   0.012   0.001  -0.002  -0.003  -0.000   0.001
 -0.001   0.000   0.000  -0.000  -0.001   0.001   0.000   0.001
 -0.001   0.000   0.008  -0.002   0.000  -0.002   0.002  -0.000
  0.001  -0.001   0.001  -0.015   0.000  -0.001   0.004  -0.001
 -0.000  -0.000   0.000  -0.001   0.008  -0.000   0.002  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.011  -0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.744 -16.319  -0.005  -0.006   0.005   0.004   0.005  -0.003
-16.319   8.067   0.002   0.003  -0.003  -0.002  -0.002   0.002
 -0.005   0.002  10.579   0.003   0.001  -5.310  -0.003  -0.001
 -0.006   0.003   0.003  10.579   0.004  -0.003  -5.310  -0.004
  0.005  -0.003   0.001   0.004  10.579  -0.001  -0.004  -5.312
  0.004  -0.002  -5.310  -0.003  -0.001  14.043   0.002   0.000
  0.005  -0.002  -0.003  -5.310  -0.004   0.002  14.043   0.003
 -0.003   0.002  -0.001  -0.004  -5.312   0.000   0.003  14.045
  0.000  -0.000   0.002   0.000  -0.001  -0.001  -0.000   0.001
  0.002  -0.001  -0.001  -0.001   0.000   0.001   0.001  -0.000
 -0.000  -0.000   0.001  -0.002  -0.001  -0.001   0.002   0.000
  0.002  -0.001   0.000   0.002  -0.002  -0.000  -0.001   0.001
  0.000   0.000   0.001  -0.000   0.001  -0.001  -0.000  -0.000
 -0.001   0.000  -0.003  -0.000   0.003   0.001   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   0.002   0.001  -0.003  -0.001
 -0.005   0.002  -0.000  -0.003   0.003   0.000   0.001  -0.002
 -0.001  -0.000  -0.003   0.000  -0.003   0.002   0.000   0.001
 -0.001   0.000   0.013   0.001  -0.001  -0.003  -0.000   0.001
 -0.001   0.000   0.000  -0.000  -0.000   0.001   0.001   0.001
 -0.001   0.000   0.008  -0.002   0.000  -0.002   0.002  -0.000
  0.001  -0.001   0.001  -0.016   0.000  -0.001   0.004  -0.001
 -0.000  -0.000   0.000  -0.001   0.008  -0.000   0.002  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.002  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.011  -0.000   0.000   0.003
 -0.001   0.000   0.013   0.001  -0.001  -0.003  -0.000   0.001
 -0.001   0.000   0.000  -0.000  -0.000   0.001   0.001   0.001
 -0.001   0.000   0.008  -0.002   0.000  -0.002   0.002  -0.000
  0.001  -0.001   0.001  -0.015   0.000  -0.001   0.004  -0.001
 -0.000  -0.000   0.000  -0.001   0.008  -0.000   0.002  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.002  -0.000   0.001
  0.000  -0.000  -0.000  -0.001  -0.010  -0.000   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.308  -0.000  -0.000   0.001  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.000  -0.001   0.000   0.001  -0.000
 -0.308   0.941  -0.005  -0.005   0.004   0.002   0.002  -0.001   0.008   0.030  -0.004   0.034   0.005   0.002   0.006  -0.001
 -0.000  -0.005   2.059   0.001   0.000  -0.082  -0.001  -0.000   0.000  -0.002   0.002  -0.004  -0.003  -0.000  -0.000   0.000
 -0.000  -0.005   0.001   2.059   0.001  -0.001  -0.082  -0.001  -0.003  -0.001   0.004   0.002  -0.004  -0.000   0.000   0.000
  0.001   0.004   0.000   0.001   2.061  -0.000  -0.001  -0.083  -0.007  -0.002  -0.001  -0.007   0.003  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.001  -0.000   0.018   0.001   0.000   0.000   0.002  -0.001   0.002   0.001   0.000   0.000  -0.000
  0.000   0.002  -0.001  -0.082  -0.001   0.001   0.018   0.001   0.002   0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000
  0.000  -0.001  -0.000  -0.001  -0.083   0.000   0.001   0.018   0.004   0.002  -0.000   0.004  -0.001   0.001   0.000  -0.000
 -0.000   0.008   0.000  -0.003  -0.007   0.000   0.002   0.004   0.766   0.037  -0.000   0.036  -0.017   0.150   0.008  -0.000
  0.000   0.030  -0.002  -0.001  -0.002   0.002   0.001   0.002   0.037   0.760   0.002   0.008   0.010   0.008   0.148   0.000
  0.001  -0.004   0.002   0.004  -0.001  -0.001  -0.001  -0.000  -0.000   0.002   0.264  -0.003  -0.002  -0.000   0.000   0.047
 -0.000   0.034  -0.004   0.002  -0.007   0.002  -0.000   0.004   0.036   0.008  -0.003   0.766  -0.004   0.008   0.002  -0.001
 -0.001   0.005  -0.003  -0.004   0.003   0.001   0.001  -0.001  -0.017   0.010  -0.002  -0.004   0.269  -0.003   0.002  -0.000
  0.000   0.002  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.150   0.008  -0.000   0.008  -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   0.148   0.000   0.002   0.002   0.002   0.031   0.000
 -0.000  -0.001   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   0.008
  0.001   0.007  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.008   0.002  -0.001   0.150  -0.001   0.002   0.001  -0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.003   0.002  -0.000  -0.001   0.048  -0.001   0.000  -0.000
  0.004  -0.075   0.260   0.020  -0.015  -0.164  -0.016   0.007  -0.004  -0.066   0.032   0.013  -0.047  -0.002  -0.014   0.006
  0.000  -0.067   0.028   0.007   0.027  -0.031  -0.009  -0.033  -0.117  -0.017   0.028  -0.093   0.071  -0.026  -0.005   0.005
 -0.004   0.002   0.182  -0.001   0.003  -0.121  -0.010  -0.003   0.003   0.006  -0.010  -0.002  -0.008  -0.000   0.002  -0.002
 -0.003   0.082  -0.005  -0.318  -0.016   0.013   0.204   0.017   0.058   0.051  -0.035   0.000   0.037   0.012   0.011  -0.006
  0.000   0.007   0.002   0.007   0.180  -0.002  -0.008  -0.122   0.005  -0.002  -0.000  -0.009   0.004   0.001  -0.000  -0.000
  0.006  -0.049   0.021   0.015  -0.001  -0.007  -0.005   0.001   0.061  -0.028   0.004   0.016  -0.048   0.013  -0.006   0.001
 -0.001   0.016  -0.020  -0.012  -0.232   0.015   0.014   0.157   0.024   0.088  -0.007   0.006  -0.001   0.006   0.018  -0.002
 -0.005   0.082  -0.327  -0.025   0.019   0.187   0.018  -0.008   0.002   0.073  -0.036  -0.016   0.054   0.002   0.015  -0.007
 -0.000   0.073  -0.038  -0.009  -0.037   0.035   0.009   0.037   0.127   0.016  -0.030   0.101  -0.079   0.028   0.005  -0.006
  0.005  -0.002  -0.232  -0.002  -0.004   0.138   0.011   0.003  -0.005  -0.006   0.010   0.002   0.009  -0.000  -0.002   0.002
  0.003  -0.090   0.008   0.402   0.022  -0.014  -0.233  -0.019  -0.064  -0.056   0.040   0.002  -0.042  -0.013  -0.012   0.007
 -0.000  -0.010  -0.003  -0.010  -0.229   0.003   0.009   0.139  -0.005   0.003   0.000   0.009  -0.006  -0.001   0.000   0.000
 -0.006   0.053  -0.025  -0.017   0.002   0.008   0.006  -0.002  -0.067   0.031  -0.005  -0.017   0.054  -0.014   0.007  -0.001
  0.001  -0.015   0.025   0.018   0.295  -0.017  -0.016  -0.179  -0.025  -0.097   0.008  -0.007   0.001  -0.006  -0.019   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   0.001   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   0.001  -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  -0.001   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   0.000   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  -0.001   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
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -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   0.001  -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  -0.001   0.001   0.001  -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   0.000  -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   0.001  -0.001  -0.001   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   0.000  -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   0.001  -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  -0.000   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


------------------------ 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   5.846   0.946   0.784   9.608
    2        2.033   5.847   0.963   0.792   9.635
    3        2.033   5.847   0.954   0.789   9.623
    4        2.032   5.846   0.947   0.784   9.608
    5        2.031   5.845   0.942   0.780   9.598
    6        2.031   5.845   0.938   0.778   9.592
    7        2.032   5.847   0.949   0.784   9.611
    8        2.031   5.844   0.941   0.780   9.595
    9        2.072   5.813   0.753   1.171   9.809
   10        2.032   5.846   0.952   0.787   9.617
   11        2.030   5.844   0.934   0.776   9.584
   12        2.031   5.844   0.938   0.779   9.592
   13        2.030   5.844   0.932   0.775   9.582
   14        2.032   5.846   0.944   0.784   9.606
   15        2.032   5.846   0.949   0.788   9.616
   16        2.031   5.844   0.936   0.781   9.591
   17        2.072   5.816   0.752   1.168   9.807
   18        2.032   5.844   0.945   0.788   9.609
   19        2.032   5.847   0.950   0.784   9.614
   20        2.042   5.836   1.032   0.813   9.722
   21        2.043   5.840   1.037   0.822   9.743
   22        2.032   5.846   0.945   0.782   9.605
   23        2.032   5.846   0.947   0.783   9.608
   24        2.031   5.844   0.937   0.779   9.591
   25        2.032   5.846   0.944   0.781   9.603
   26        2.032   5.847   0.946   0.784   9.608
   27        2.031   5.844   0.941   0.779   9.595
   28        2.029   5.843   0.924   0.772   9.567
   29        2.032   5.847   0.950   0.785   9.614
   30        2.030   5.842   0.936   0.779   9.588
   31        2.033   5.847   0.955   0.787   9.621
   32        2.031   5.846   0.943   0.781   9.602
   33        1.576   3.501   0.000   0.000   5.077
   34        1.577   3.509   0.000   0.000   5.087
   35        1.578   3.508   0.000   0.000   5.085
   36        1.578   3.508   0.000   0.000   5.086
   37        1.578   3.514   0.000   0.000   5.092
   38        1.577   3.506   0.000   0.000   5.083
   39        1.578   3.511   0.000   0.000   5.089
   40        1.576   3.503   0.000   0.000   5.079
   41        1.576   3.505   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.577   3.509   0.000   0.000   5.086
   44        1.579   3.518   0.000   0.000   5.097
   45        1.576   3.499   0.000   0.000   5.074
   46        1.577   3.512   0.000   0.000   5.089
   47        1.578   3.508   0.000   0.000   5.086
   48        1.577   3.504   0.000   0.000   5.081
   49        1.577   3.505   0.000   0.000   5.082
   50        1.575   3.496   0.000   0.000   5.072
   51        1.577   3.510   0.000   0.000   5.088
   52        1.577   3.505   0.000   0.000   5.082
   53        1.577   3.506   0.000   0.000   5.083
   54        1.578   3.515   0.000   0.000   5.093
   55        1.577   3.510   0.000   0.000   5.087
   56        1.577   3.506   0.000   0.000   5.083
   57        1.578   3.507   0.000   0.000   5.085
   58        1.577   3.506   0.000   0.000   5.082
   59        1.576   3.507   0.000   0.000   5.083
   60        1.579   3.519   0.000   0.000   5.097
   61        1.576   3.507   0.000   0.000   5.083
   62        1.576   3.508   0.000   0.000   5.085
   63        1.578   3.516   0.000   0.000   5.095
   64        1.579   3.527   0.000   0.000   5.106
   65        1.578   3.513   0.000   0.000   5.091
   66        1.577   3.505   0.000   0.000   5.083
   67        1.578   3.510   0.000   0.000   5.088
   68        1.575   3.506   0.000   0.000   5.080
   69        1.577   3.511   0.000   0.000   5.088
   70        1.577   3.505   0.000   0.000   5.082
   71        1.574   3.498   0.000   0.000   5.073
   72        1.575   3.500   0.000   0.000   5.075
   73        1.577   3.505   0.000   0.000   5.082
   74        1.577   3.507   0.000   0.000   5.084
   75        1.578   3.509   0.000   0.000   5.087
   76        1.577   3.507   0.000   0.000   5.084
   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   3.498   0.000   0.000   5.073
   80        1.576   3.499   0.000   0.000   5.074
   81        1.577   3.506   0.000   0.000   5.083
   82        1.578   3.517   0.000   0.000   5.095
   83        1.576   3.493   0.000   0.000   5.069
   84        1.578   3.517   0.000   0.000   5.095
   85        1.576   3.504   0.000   0.000   5.080
   86        1.577   3.502   0.000   0.000   5.078
   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   3.503   0.000   0.000   5.080
   90        1.579   3.513   0.000   0.000   5.092
   91        1.577   3.501   0.000   0.000   5.078
   92        1.577   3.503   0.000   0.000   5.080
   93        1.578   3.509   0.000   0.000   5.087
   94        1.577   3.506   0.000   0.000   5.083
   95        1.577   3.509   0.000   0.000   5.086
--------------------------------------------------
tot        164.462 407.955  30.002  25.879 628.298



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.009   0.009
    2       -0.000  -0.000   0.001   0.008   0.009
    3       -0.000  -0.000   0.001   0.008   0.009
    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   0.001   0.001
    9       -0.003  -0.007   0.021   0.870   0.881
   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  -0.011  -0.012
   15        0.000   0.000  -0.001  -0.009  -0.010
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.003   0.007  -0.020  -0.862  -0.872
   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  -0.000  -0.002  -0.003
   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   0.000   0.000
   24       -0.000  -0.000  -0.000   0.001   0.001
   25        0.000   0.000  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.009  -0.009
   27        0.000   0.000  -0.000  -0.002  -0.002
   28       -0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   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   0.000   0.000   0.000   0.000
   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  -0.003   0.000   0.000  -0.003
   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  -0.003   0.000   0.000  -0.003
   64       -0.001  -0.010   0.000   0.000  -0.011
   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  -0.004
   72       -0.000  -0.004   0.000   0.000  -0.005
   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   0.004   0.000   0.000   0.004
   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   0.000   0.000   0.000   0.000
   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   0.000   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  -0.002   0.000

    CHARGE:  cpu time      0.0814: real time      0.0814
    FORLOC:  cpu time      0.0160: real time      0.0160
    FORHF :  cpu time     55.5832: real time     55.6148
    FORNL :  cpu time      0.6453: real time      0.6461
    STRESS:  cpu time      1.9605: real time      1.9622
    FORCOR:  cpu time      0.3432: real time      0.3436
    FORHAR:  cpu time      0.0253: real time      0.0253
    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  -18359.44581-18352.25356-18378.48601    24.17180     8.97914    31.66426
  Hartree  3575.49742  3588.29420  3575.32709     4.62847     4.04996    15.52685
  E(xc)   -2770.30129 -2770.33503 -2770.36475     0.14536     0.01277     0.06810
  Local   -1449.35855 -1469.56589 -1430.04945   -26.40392   -13.06181   -47.52127
  n-local   723.96893   724.30651   724.77623    -2.04164     0.05396    -0.47398
  augment  -572.77991  -572.79431  -573.12008    -1.64013    -0.04382    -0.08913
  Kinetic 15513.98790 15512.91026 15512.30281     1.64966     0.08143     1.27989
  Fock     -982.53548  -982.15330  -981.09741     1.84213     0.02134    -0.45321
  -------------------------------------------------------------------------------------
  Total      39.20532    38.58096    39.46053     2.35172     0.09297     0.00152
  in kB      50.82663    50.01720    51.15749     3.04883     0.12052     0.00197
  external pressure =       50.67 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
 -----------------------------------------------------------------------------------------------
   0.116E+02 -.148E+02 -.143E+02   -.120E+02 0.148E+02 0.143E+02   0.111E+00 -.208E+00 -.258E+00   0.131E-03 0.438E-04 0.574E-04
   0.198E+02 -.639E+01 -.169E+02   -.201E+02 0.627E+01 0.171E+02   0.203E+00 0.938E-01 -.150E+00   -.139E-03 -.149E-03 0.106E-03
   0.230E+02 -.205E+02 -.883E+01   -.230E+02 0.204E+02 0.905E+01   -.463E-01 0.482E-01 -.122E+00   -.187E-03 0.119E-03 0.145E-03
   -.670E+01 0.244E+01 0.194E+01   0.670E+01 -.217E+01 -.133E+01   -.931E-01 -.281E+00 -.405E+00   -.692E-04 0.486E-04 0.156E-04
   -.401E+02 -.353E+02 -.357E+02   0.403E+02 0.352E+02 0.359E+02   -.158E-01 0.117E+00 -.497E+00   0.115E-03 -.232E-03 -.104E-03
   0.380E+02 0.479E+02 -.364E+02   -.380E+02 -.478E+02 0.369E+02   -.589E-01 -.315E+00 -.314E+00   0.173E-03 0.288E-04 0.276E-05
   -.245E+01 -.639E+01 -.303E+01   0.208E+01 0.624E+01 0.328E+01   0.241E+00 0.287E+00 -.127E-01   -.159E-03 0.105E-03 0.649E-04
   -.347E+02 -.340E+02 -.431E+02   0.346E+02 0.341E+02 0.423E+02   -.108E+00 -.244E+00 0.671E+00   0.143E-03 0.449E-05 0.171E-03
   0.123E+03 -.103E+03 -.103E+03   -.124E+03 0.104E+03 0.104E+03   -.393E+00 -.271E+00 -.776E-01   0.781E-03 -.206E-03 0.636E-03
   0.424E+02 0.387E+02 -.469E+02   -.424E+02 -.384E+02 0.462E+02   -.253E+00 -.107E+00 0.826E+00   -.251E-03 -.115E-03 0.262E-03
   0.374E+02 -.398E+02 0.363E+02   -.369E+02 0.396E+02 -.362E+02   -.451E+00 0.213E+00 -.231E-01   0.692E-04 0.103E-03 -.845E-04
   0.441E+02 -.300E+02 0.394E+02   -.439E+02 0.293E+02 -.394E+02   -.288E+00 0.456E+00 -.904E-01   -.266E-03 0.618E-05 -.122E-03
   0.990E+00 0.165E+00 0.126E+02   -.124E+01 -.622E-01 -.123E+02   0.192E+00 -.172E+00 -.206E+00   -.119E-03 0.884E-04 -.146E-03
   -.235E+02 0.216E+01 -.153E+02   0.237E+02 -.243E+01 0.154E+02   -.136E+00 0.108E+00 -.854E-01   -.178E-03 -.550E-06 -.368E-04
   -.316E+01 0.837E+01 -.111E+02   0.356E+01 -.834E+01 0.115E+02   -.600E-01 0.304E+00 -.372E+00   0.140E-03 0.173E-03 0.907E-05
   -.423E+02 -.345E+02 -.459E+02   0.423E+02 0.340E+02 0.454E+02   0.865E-01 0.146E+00 0.721E+00   -.202E-03 -.174E-03 0.178E-03
   -.109E+03 0.110E+03 -.104E+03   0.109E+03 -.110E+03 0.105E+03   0.294E-02 -.770E-01 -.692E-01   0.658E-03 0.192E-03 0.118E-02
   0.419E+02 0.372E+02 -.508E+02   -.416E+02 -.369E+02 0.497E+02   -.223E+00 -.188E+00 0.877E+00   0.883E-04 0.496E-04 0.231E-03
   -.190E+02 -.193E+02 0.387E+00   0.189E+02 0.189E+02 -.666E+00   0.172E+00 0.370E+00 0.274E+00   -.697E-04 0.138E-04 -.410E-05
   -.113E+03 -.108E+03 0.112E+03   0.111E+03 0.107E+03 -.111E+03   0.120E+01 0.106E+01 -.862E+00   0.338E-03 0.671E-04 0.391E-04
   0.109E+03 0.103E+03 0.112E+03   -.107E+03 -.101E+03 -.111E+03   -.846E+00 -.108E+01 -.773E+00   -.141E-03 -.274E-03 -.252E-03
   0.200E+02 0.133E+02 -.335E+01   -.197E+02 -.131E+02 0.291E+01   -.252E+00 -.199E+00 0.422E+00   -.133E-03 0.314E-04 -.561E-04
   -.890E+01 -.149E+02 0.190E+02   0.924E+01 0.146E+02 -.186E+02   -.321E-01 0.305E+00 -.341E+00   0.103E-03 0.459E-04 -.172E-03
   0.436E+02 -.383E+02 0.407E+02   -.431E+02 0.374E+02 -.398E+02   -.514E+00 0.677E+00 -.481E+00   0.546E-04 -.362E-04 -.302E-03
   0.124E+02 -.137E+01 0.104E+02   -.124E+02 0.110E+01 -.106E+02   -.138E+00 0.338E+00 0.354E-01   -.183E-03 -.516E-04 -.252E-03
   -.192E+02 0.116E+02 -.843E+01   0.195E+02 -.118E+02 0.862E+01   -.299E+00 0.305E+00 0.112E-02   -.965E-04 0.143E-03 0.192E-03
   -.424E+02 0.350E+02 0.379E+02   0.423E+02 -.345E+02 -.382E+02   0.180E+00 -.343E+00 -.404E-01   -.117E-03 -.284E-04 0.211E-04
   -.412E+02 0.402E+02 0.374E+02   0.407E+02 -.396E+02 -.377E+02   0.512E+00 -.350E+00 -.981E-02   0.177E-03 0.141E-04 -.450E-04
   -.191E+02 0.448E+01 0.155E+02   0.192E+02 -.429E+01 -.152E+02   0.643E-01 -.335E+00 -.246E+00   -.813E-04 -.117E-03 -.194E-03
   -.411E+02 0.411E+02 0.445E+02   0.407E+02 -.409E+02 -.435E+02   0.492E+00 -.365E+00 -.673E+00   0.208E-03 -.315E-04 -.282E-03
   0.874E+01 0.593E+01 0.216E+02   -.904E+01 -.562E+01 -.213E+02   0.205E+00 0.359E-01 -.250E+00   0.387E-04 0.215E-04 -.175E-03
   -.654E+00 0.107E+01 0.547E+01   0.568E+00 -.891E+00 -.559E+01   -.141E+00 -.484E-01 0.275E-01   -.416E-04 0.116E-03 -.180E-03
   -.622E+01 0.435E+01 0.378E+01   0.664E+01 -.471E+01 -.395E+01   -.389E+00 0.233E+00 0.297E-01   -.159E-03 -.451E-04 0.503E-04
   -.417E+02 0.302E+02 0.137E+02   0.427E+02 -.306E+02 -.146E+02   -.793E+00 0.441E+00 0.748E+00   0.733E-04 0.539E-04 0.604E-04
   -.388E+02 -.306E+01 0.289E+02   0.399E+02 0.313E+01 -.297E+02   -.810E+00 -.833E-01 0.753E+00   0.518E-04 -.346E-04 -.683E-04
   0.291E+02 0.230E+02 0.216E+01   -.290E+02 -.231E+02 -.227E+01   -.923E-01 0.541E+00 0.178E+00   -.552E-04 -.523E-04 0.624E-04
   0.141E+01 0.557E+01 0.202E+01   -.161E+01 -.625E+01 -.220E+01   0.184E+00 0.392E+00 0.121E+00   -.719E-04 0.352E-04 0.277E-04
   -.259E+02 -.297E+02 0.118E+02   0.256E+02 0.303E+02 -.128E+02   0.163E+00 -.611E+00 0.889E+00   0.231E-04 -.630E-04 0.621E-04
   0.206E+02 0.133E+02 0.217E+02   -.197E+02 -.143E+02 -.216E+02   -.708E+00 0.798E+00 0.108E+00   -.631E-04 -.267E-04 -.142E-03
   0.367E+01 0.286E+01 0.177E+01   -.421E+01 -.240E+01 -.134E+01   0.494E+00 -.560E+00 -.311E+00   -.763E-04 0.677E-05 -.750E-04
   -.844E+01 -.517E+01 0.113E+02   0.825E+01 0.589E+01 -.120E+02   0.263E+00 -.864E+00 0.644E+00   0.267E-04 0.380E-04 -.529E-04
   -.575E+01 -.571E+01 -.988E+00   0.635E+01 0.620E+01 0.140E+01   -.408E+00 -.232E+00 -.578E+00   -.886E-04 -.649E-04 -.623E-04
   -.475E+01 0.469E+01 -.278E+01   0.430E+01 -.428E+01 0.297E+01   0.377E+00 -.503E+00 -.218E+00   0.383E-04 0.557E-04 -.890E-04
   -.382E+02 -.161E+02 -.339E+02   0.391E+02 0.175E+02 0.339E+02   -.105E+01 -.113E+01 0.473E-01   -.780E-04 -.117E-03 -.124E-04
   0.193E+01 0.426E+01 0.406E+01   -.199E+01 -.458E+01 -.430E+01   0.508E-01 0.408E+00 0.167E+00   0.590E-04 0.119E-04 0.382E-04
   0.361E+02 -.312E+02 0.433E+01   -.368E+02 0.317E+02 -.412E+01   0.731E+00 -.474E+00 -.244E+00   -.311E-04 0.827E-04 -.267E-04
   0.861E+01 0.237E+02 0.322E+02   -.888E+01 -.238E+02 -.334E+02   0.889E-02 0.816E-01 0.970E+00   0.763E-04 -.332E-04 -.107E-03
   0.311E+01 0.579E+01 0.226E+01   -.285E+01 -.659E+01 -.175E+01   -.398E-01 0.708E+00 -.388E+00   -.232E-04 0.285E-04 -.697E-04
   -.766E+01 0.189E+00 -.254E+01   0.874E+01 -.539E+00 0.351E+01   -.966E+00 0.108E+00 -.560E+00   -.716E-04 0.261E-06 -.547E-04
   -.290E+01 0.881E+00 -.203E+01   0.345E+01 -.119E+01 0.320E+01   -.474E+00 0.420E+00 -.116E+01   0.759E-04 -.258E-04 -.133E-03
   0.486E+01 0.146E+02 0.154E+01   -.462E+01 -.152E+02 -.134E+01   -.136E+00 0.268E+00 -.225E+00   -.333E-04 0.176E-04 -.493E-04
   0.417E+01 -.470E+01 0.699E+00   -.483E+01 0.529E+01 -.465E+00   0.566E+00 -.544E+00 -.207E+00   -.524E-04 0.551E-04 -.310E-04
   -.465E+01 -.103E+02 0.512E+01   0.434E+01 0.108E+02 -.544E+01   0.117E+00 -.594E+00 0.382E+00   0.694E-05 -.486E-04 -.578E-04
   0.428E+02 0.106E+02 -.374E+02   -.440E+02 -.111E+02 0.380E+02   0.104E+01 0.285E+00 -.614E+00   0.481E-04 -.733E-04 0.194E-03
   -.646E+01 0.423E+01 -.769E+01   0.647E+01 -.398E+01 0.779E+01   0.190E+00 -.368E+00 -.172E+00   -.105E-03 0.392E-04 0.862E-04
   -.129E+00 -.478E+01 -.458E+01   -.930E+00 0.547E+01 0.414E+01   0.862E+00 -.512E+00 0.350E+00   0.192E-04 0.468E-04 0.663E-04
   -.769E+01 -.208E+02 0.299E+02   0.859E+01 0.203E+02 -.308E+02   -.842E+00 0.431E+00 0.686E+00   0.678E-04 0.193E-04 -.812E-04
   0.926E+01 -.684E-01 -.312E+01   -.996E+01 -.388E-01 0.368E+01   0.418E+00 0.143E-02 -.434E+00   0.506E-04 0.315E-04 -.489E-04
   0.119E+02 -.177E+01 -.720E+00   -.123E+02 0.124E+01 0.109E+01   0.336E+00 0.415E+00 -.446E+00   0.182E-05 -.245E-04 -.388E-04
   0.147E+02 0.411E+02 -.369E+02   -.156E+02 -.421E+02 0.370E+02   0.740E+00 0.917E+00 -.248E+00   0.102E-03 0.117E-03 0.121E-03
   0.152E+02 0.146E+01 -.973E+01   -.158E+02 -.199E+01 0.985E+01   0.454E+00 0.350E+00 -.163E+00   -.718E-05 0.668E-04 0.717E-04
   -.359E+00 -.568E+01 -.135E+02   0.418E+00 0.521E+01 0.140E+02   0.134E+00 0.477E+00 -.194E+00   -.121E-03 -.279E-04 0.605E-04
   -.125E+02 -.415E+02 -.338E+02   0.133E+02 0.428E+02 0.337E+02   -.469E+00 -.972E+00 0.128E+00   0.802E-04 -.963E-04 0.944E-04
   0.144E+02 -.172E+02 -.207E+02   -.131E+02 0.168E+02 0.203E+02   -.109E+01 0.340E+00 0.403E+00   0.381E-04 -.164E-04 0.134E-03
   -.464E+00 0.101E+02 -.118E+02   -.787E-01 -.110E+02 0.109E+02   0.633E+00 0.611E+00 0.710E+00   -.160E-03 -.691E-04 0.908E-04
   0.156E+01 -.167E+02 -.227E+01   -.181E+01 0.167E+02 0.283E+01   0.218E+00 -.175E-03 -.405E+00   -.131E-03 -.133E-04 0.235E-04
   -.237E+02 -.126E+02 -.244E+02   0.248E+02 0.124E+02 0.253E+02   -.816E+00 0.365E+00 -.706E+00   -.691E-06 -.770E-04 0.318E-04
   -.122E+01 0.853E+00 -.823E+02   0.136E+01 -.576E+00 0.833E+02   -.169E+00 -.235E+00 -.881E+00   0.200E-03 -.966E-05 -.692E-04
   0.146E+02 0.152E+02 -.137E+02   -.141E+02 -.152E+02 0.135E+02   -.543E+00 -.542E-01 0.271E+00   -.100E-04 0.123E-04 0.807E-04
   -.509E+01 0.415E+01 -.956E+00   0.527E+01 -.473E+01 0.867E+00   -.156E+00 0.425E+00 0.122E-01   -.750E-04 0.613E-04 0.702E-04
   -.106E+02 -.767E+02 0.198E+02   0.113E+02 0.771E+02 -.208E+02   -.770E+00 -.239E+00 0.733E+00   0.119E-03 -.163E-04 0.395E-04
   0.760E+02 0.281E+01 0.194E+02   -.760E+02 -.226E+01 -.204E+02   0.612E-01 -.353E+00 0.961E+00   -.159E-03 -.988E-04 0.260E-05
   -.369E+01 0.189E+02 0.210E+01   0.396E+01 -.198E+02 -.232E+01   -.214E+00 0.677E+00 0.175E+00   -.957E-04 0.232E-04 0.440E-04
   0.161E+02 -.146E+02 0.196E+02   -.161E+02 0.147E+02 -.202E+02   -.388E-02 -.962E-01 0.564E+00   -.249E-04 0.284E-04 -.820E-04
   0.285E+01 0.245E+01 0.182E+02   -.332E+01 -.300E+01 -.190E+02   0.480E+00 0.572E+00 0.840E+00   -.980E-04 -.411E-04 -.744E-04
   -.401E+00 0.409E+01 -.304E+01   0.165E+00 -.448E+01 0.406E+01   0.202E+00 0.303E+00 -.853E+00   -.656E-04 -.209E-04 -.344E-04
   -.190E+02 0.192E+02 -.170E+02   0.188E+02 -.190E+02 0.168E+02   0.142E+00 -.188E+00 -.525E-01   0.643E-05 0.133E-03 0.874E-04
   -.210E+01 -.708E+01 -.159E+02   0.234E+01 0.752E+01 0.158E+02   -.233E+00 -.191E+00 0.116E+00   0.651E-04 0.438E-04 0.725E-04
   -.632E+02 -.135E+02 0.160E+02   0.621E+02 0.147E+02 -.167E+02   0.877E+00 -.114E+01 0.561E+00   0.136E-03 -.606E-04 0.114E-03
   0.168E+02 0.589E+02 0.246E+02   -.180E+02 -.578E+02 -.262E+02   0.110E+01 -.775E+00 0.120E+01   0.165E-04 -.282E-03 0.102E-03
   0.163E+02 -.110E+02 0.455E+01   -.162E+02 0.124E+02 -.516E+01   -.683E-01 -.113E+01 0.554E+00   -.755E-05 0.481E-04 0.157E-04
   -.833E+00 0.428E+01 -.628E+01   -.119E+01 -.663E+01 0.871E+01   0.179E+01 0.195E+01 -.193E+01   0.340E-04 -.172E-04 -.456E-04
   0.714E+01 -.250E+01 0.578E+02   -.769E+01 0.301E+01 -.561E+02   0.513E+00 -.491E+00 -.136E+01   0.101E-03 0.101E-04 -.233E-03
   0.219E+01 -.675E+01 0.508E+01   -.810E+00 0.876E+01 -.382E+01   -.110E+01 -.164E+01 -.102E+01   -.569E-04 -.359E-04 -.101E-03
   0.109E+00 0.112E+01 -.481E+01   0.150E+00 -.150E+01 0.527E+01   -.287E+00 0.358E+00 -.220E+00   -.472E-04 0.345E-04 -.704E-04
   -.178E+01 -.141E+02 -.713E+00   0.179E+01 0.141E+02 0.590E+00   0.218E-01 -.691E-01 0.534E-01   0.579E-04 -.405E-04 -.689E-04
   0.203E+02 0.702E+00 -.131E+01   -.207E+02 -.828E+00 0.136E+01   0.540E+00 0.145E+00 -.105E-01   -.517E-05 -.345E-04 -.751E-04
   -.476E+01 0.106E+01 0.453E+01   0.506E+01 -.822E+00 -.489E+01   -.200E+00 -.251E+00 0.338E+00   -.836E-04 0.285E-04 -.584E-04
   -.219E+02 0.737E+00 0.137E+01   0.224E+02 -.626E+00 -.144E+01   -.447E+00 -.513E-01 -.120E-01   0.203E-04 0.255E-04 0.354E-04
   -.144E+02 0.198E+02 0.158E+02   0.137E+02 -.206E+02 -.161E+02   0.730E+00 0.538E+00 0.263E+00   0.482E-04 0.258E-04 -.685E-04
   0.190E+01 -.502E+00 0.124E+02   -.165E+01 0.733E+00 -.121E+02   -.367E+00 -.323E+00 -.295E+00   0.419E-04 0.241E-04 -.577E-04
   -.195E+02 0.525E+01 -.275E+01   0.200E+02 -.626E+01 0.317E+01   -.484E+00 0.100E+01 -.445E+00   0.156E-04 -.606E-04 -.105E-03
   0.376E+01 0.163E+02 0.830E+01   -.374E+01 -.163E+02 -.931E+01   -.761E-01 -.105E+00 0.583E+00   0.814E-04 0.356E-04 -.861E-04
   0.128E+01 -.752E+01 0.214E+01   -.121E+01 0.786E+01 -.215E+01   -.518E-01 -.198E+00 0.271E-01   -.229E-04 0.441E-04 -.198E-04
   -.632E+01 0.764E+01 -.574E+01   0.659E+01 -.865E+01 0.639E+01   -.326E+00 0.799E+00 -.545E+00   0.261E-04 0.564E-04 -.493E-04
 -----------------------------------------------------------------------------------------------
   0.943E+00 -.853E+00 0.508E+01   0.746E-13 -.478E-12 0.538E-12   -.843E+00 0.653E+00 -.283E+01   0.514E-03 -.287E-03 0.343E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38972      0.03377     -0.00234        -0.266763     -0.271097     -0.321508
      8.04146      2.73239     -0.04497        -0.012035     -0.003039     -0.022964
      8.07811      0.03200      2.63436        -0.030002     -0.058820      0.059819
      0.02383      0.05758     10.69497        -0.129687     -0.107506      0.069970
      2.69020      2.70572      0.00946         0.151942      0.048827     -0.358840
      5.37990      5.41801      0.00379        -0.063290     -0.276769      0.107470
      8.07472      8.09765     10.70079        -0.060282      0.224711      0.233806
      2.71125      0.01018      2.67325        -0.239905     -0.205128      0.079957
      5.44677      2.64054      2.61307        -0.231357     -0.046331     -0.083719
      8.07601      5.39797      2.64214        -0.294862      0.234540      0.347160
      5.37517     10.72938      5.35178        -0.050212      0.078724      0.050929
      8.05021      2.71591      5.32126        -0.175882     -0.009149     -0.065232
      8.05104      0.06011      8.00247        -0.002472     -0.125429     -0.027683
      0.00221      5.42282      0.00067         0.020164     -0.127756     -0.049007
      2.69771      8.06494      0.03793         0.331633      0.436267     -0.048920
      0.01183      2.72983      2.61316         0.089170     -0.263054      0.450969
      2.64974      5.41944      2.65391        -0.105753      0.049565     -0.054679
      5.40209      8.03729      2.67123        -0.032668      0.102223      0.087234
     -0.01402      0.04224      5.30632         0.104510      0.065219      0.077540
      2.60922      2.62439      5.42345        -0.344414     -0.227361     -0.038165
      5.44766      5.44751      5.44848         0.372928      0.294785     -0.076803
      8.06377      8.09529      5.32803         0.009111     -0.067161      0.113303
      2.68571      0.03119      8.06882         0.311549      0.105243     -0.062996
      5.36824      2.70900      8.01105        -0.102594     -0.054845      0.241285
      8.06369      5.40278      8.05502        -0.181428      0.166419     -0.094866
      0.01441      8.08565      2.68016        -0.075071      0.153710      0.195419
     -0.00878      5.41528      5.38895         0.088361      0.067209     -0.362380
      2.67270      8.06448      5.40565         0.166713      0.119934     -0.310285
     -0.02458      2.76200      8.04218         0.182045     -0.245961     -0.082383
      2.66163      5.42808      8.06999         0.128004     -0.238866      0.094069
      5.37655      8.08632      8.08239        -0.028357      0.363267     -0.083340
      0.02023      8.11916      8.04434        -0.272264      0.123019     -0.087570
      9.41325      4.09453      4.02955        -0.023027     -0.096817     -0.130633
      1.26977      6.75085      4.10005         0.139917      0.190629     -0.054941
      1.29435      4.09905      6.74922         0.178856     -0.030516      0.072152
      6.73448      6.65856      3.99820         0.019214      0.514437      0.107037
      9.39100      9.47841      3.99257         0.017627     -0.239582     -0.035025
      1.35385      1.33825      3.97033        -0.117356     -0.078178      0.059635
      6.71685      4.06841      6.71348         0.063542     -0.085713      0.189112
      9.40485      6.77983      6.69749         0.034137     -0.182505      0.070350
      1.32988      9.48480      6.70975         0.111773     -0.297580      0.045834
      9.36354      4.05132      9.41155         0.134142      0.243466     -0.251718
      1.35219      6.78425      9.40254        -0.019067     -0.176926     -0.052899
      1.32580      3.98426      1.28735        -0.303150      0.150091      0.064038
      4.02814      9.34682      4.03079         0.002168      0.147472     -0.037669
      6.77783      1.25734      4.03849         0.100946      0.041816     -0.054307
      4.06051      6.73495      6.83504        -0.260982      0.006367     -0.124197
      6.68758      9.42465      6.68128         0.219956      0.014307      0.066751
      9.37370      1.43061      6.59189        -0.023072     -0.232381      0.337016
      4.00006      4.05539      9.29716         0.008382      0.178449     -0.160041
      6.71366      6.78573      9.38621         0.074487     -0.300615     -0.050874
      9.42089      9.43996      9.34655        -0.006229     -0.029644     -0.002594
      1.37464      1.42294      9.34216        -0.179964     -0.136686      0.111094
      6.79319      4.11386      1.27640        -0.012831     -0.092974     -0.032234
      9.37718      6.79080      1.33534         0.237848     -0.179563     -0.098831
      1.39308      9.39861      1.35572        -0.074841      0.106437     -0.050293
      4.00931      1.35269      6.75887        -0.057991      0.001978     -0.045485
      4.07070      9.44059      9.38231        -0.224166     -0.104415      0.068512
      6.72439      1.40247      9.34919        -0.014306     -0.063913     -0.146266
      4.09298      6.76308      1.37649        -0.062911      0.023054     -0.194056
      6.75786      9.43430      1.33169        -0.131169     -0.129926     -0.070166
      9.36590      1.41310      1.22797         0.225024      0.072241      0.272892
      3.93653      1.26447      1.31040         0.292622      0.138179      0.001351
      6.72444      1.35547      1.25977         0.056176     -0.038969      0.105146
      9.41048      4.11738      1.34475         0.192087     -0.221366     -0.049478
      9.41882      1.41962      3.91314         0.004108      0.001978      0.089999
      1.29702      1.32678      1.29778         0.139747      0.201483      0.149952
      4.05234      4.03084      1.32285        -0.047303      0.013285     -0.032091
      6.74828      6.76912      1.31470        -0.145024     -0.107835      0.022898
      9.44386      9.46597      1.31156        -0.003778     -0.098489     -0.077761
      4.02612      1.41961      4.09294        -0.122772      0.127972     -0.130778
      6.60439      4.02275      4.05265         0.067753      0.158368      0.087140
      9.37792      6.77843      4.01478         0.029712     -0.046813     -0.019688
      6.68982      1.37971      6.68293         0.021590      0.019187      0.018776
      9.36012      4.08132      6.70525         0.090906      0.108629      0.131472
      9.40862      1.38432      9.29361        -0.000675     -0.037076      0.038119
      1.31885      6.74457      1.35614        -0.047576     -0.004947     -0.284079
      4.07776      9.36711      1.34506        -0.032189      0.233862      0.031323
      1.47089      3.99693      4.07955        -0.114357     -0.113524     -0.049918
      4.04314      6.55058      4.15996         0.044519      0.263701     -0.157389
      6.71135      9.34429      4.00092         0.018505      0.111780      0.034023
      1.30512      1.41157      6.66424         0.035223     -0.112685      0.215169
      4.00449      4.04605      6.42605         0.037699     -0.041266      0.167678
      6.72908      6.73901      6.70401         0.108467      0.130839      0.074209
      9.39008      9.45338      6.64835        -0.065197      0.029019      0.211434
      4.05270      1.39466      9.40732         0.045432     -0.074011     -0.058548
      6.66594      4.08062      9.35105         0.196515      0.041058      0.035300
      9.40028      6.74225      9.37415         0.075274     -0.044175      0.029254
      1.34936      9.39620      4.04346         0.018211      0.061182     -0.072585
      1.34449      6.78987      6.74412         0.184853     -0.160465      0.022671
      4.02688      9.41508      6.70358        -0.168900     -0.130515      0.002555
      1.32229      4.09499      9.39783        -0.051707      0.143048     -0.094059
      4.02773      6.74907      9.48460        -0.066657     -0.114681     -0.347718
      6.74702      9.43976      9.36537         0.006433      0.117709      0.030608
      1.38101      9.45711      9.39634        -0.113480     -0.092666      0.025234
 -----------------------------------------------------------------------------------
    total drift:                               -0.026192      0.002016      0.001320


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1020.77441698 eV

  energy  without entropy=    -1020.77441698  energy(sigma->0) =    -1020.77441698

 d Force = 0.4349954E-01[ 0.799E-03, 0.862E-01]  d Energy = 0.4354261E-01-0.431E-04
 d Force = 0.4683113E+01[ 0.382E+01, 0.554E+01]  d Ewald  = 0.4682622E+01 0.491E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9869: real time      3.9887


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0275: real time      0.0778
    FEWALD:  cpu time      0.0045: real time      0.0045

 real space projection operators:
  total allocation   :      64521.81 KBytes
  max/ min on nodes  :       4818.12       3674.38

    ORTHCH:  cpu time      0.2128: real time      0.2128
     LOOP+:  cpu time    745.0662: real time    745.8939


--------------------------------------- Ionic step       21  -------------------------------------------




--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2670: real time      0.2671
    SETDIJ:  cpu time      3.7139: real time      3.7157
     EDDAV:  cpu time     25.8264: real time     25.8451
       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     29.8871: real time     29.9076

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1862998E+01  (-0.1213225E+02)
 number of electron     762.0000018 magnetization       0.0000000
 augmentation part      -16.3243362 magnetization       0.0001960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.84553642
  -Hartree energ DENC   =    -10739.60589911
  -exchange      EXHF   =      2069.31440642
  -V(xc)+E(xc)   XCENC  =      1528.31968173
  PAW double counting   =     61069.25881301   -60461.27881748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.18702377
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.91141763 eV

  energy without entropy =    -1018.91141763  energy(sigma->0) =    -1018.91141763
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2949
    SETDIJ:  cpu time      3.6976: real time      3.6994
     EDDAV:  cpu time     27.3259: real time     27.3448
       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     31.3816: real time     31.4178

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.1932595E+01  (-0.8752835E+00)
 number of electron     762.0000030 magnetization       0.0000000
 augmentation part      -16.2826193 magnetization       0.0008958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.84553642
  -Hartree energ DENC   =    -10735.94312040
  -exchange      EXHF   =      2069.16767754
  -V(xc)+E(xc)   XCENC  =      1528.16100006
  PAW double counting   =     61083.49130191   -60475.40447674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.58381628
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.84401234 eV

  energy without entropy =    -1020.84401234  energy(sigma->0) =    -1020.84401234
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2765: real time      0.2935
    SETDIJ:  cpu time      3.7094: real time      3.7109
     EDDAV:  cpu time     27.8183: real time     27.8370
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0768
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.8828: real time     31.9200

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.1422642E+00  (-0.7928312E-01)
 number of electron     762.0000038 magnetization       0.0000000
 augmentation part      -16.2533614 magnetization       0.0003259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.84553642
  -Hartree energ DENC   =    -10738.39217938
  -exchange      EXHF   =      2069.93285595
  -V(xc)+E(xc)   XCENC  =      1528.29341616
  PAW double counting   =     61072.75605625   -60464.65552964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4693.18831742
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.98627650 eV

  energy without entropy =    -1020.98627650  energy(sigma->0) =    -1020.98627650
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2956
    SETDIJ:  cpu time      3.7195: real time      3.7209
     EDDAV:  cpu time     28.0096: real time     28.0294
       DOS:  cpu time      0.0013: 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     32.0864: real time     32.1242

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) : 0.6993843E-02  (-0.1621041E-01)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -16.2542118 magnetization       0.0007197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.84553642
  -Hartree energ DENC   =    -10739.60101434
  -exchange      EXHF   =      2069.71740953
  -V(xc)+E(xc)   XCENC  =      1528.33272784
  PAW double counting   =     61061.00281399   -60452.96195318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.73668807
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.97928266 eV

  energy without entropy =    -1020.97928266  energy(sigma->0) =    -1020.97928266
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2940
    SETDIJ:  cpu time      3.7185: real time      3.7199
     EDDAV:  cpu time     27.7542: real time     27.7741
       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     31.8310: real time     31.8674

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.2285239E-02  (-0.6660904E-02)
 number of electron     762.0000045 magnetization       0.0000000
 augmentation part      -16.2612739 magnetization       0.0012088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.84553642
  -Hartree energ DENC   =    -10739.78549641
  -exchange      EXHF   =      2069.61395174
  -V(xc)+E(xc)   XCENC  =      1528.32894744
  PAW double counting   =     61054.06449602   -60446.07738048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.39350778
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.98156790 eV

  energy without entropy =    -1020.98156790  energy(sigma->0) =    -1020.98156790
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2931: real time      0.2937
    SETDIJ:  cpu time      3.7174: real time      3.7187
     EDDAV:  cpu time     28.1023: real time     28.1215
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0761: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1909: real time     32.2125

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.5614104E-03  (-0.2365105E-02)
 number of electron     762.0000047 magnetization       0.0000000
 augmentation part      -16.2591841 magnetization       0.0015465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.84553642
  -Hartree energ DENC   =    -10740.05924000
  -exchange      EXHF   =      2069.69480802
  -V(xc)+E(xc)   XCENC  =      1528.34396606
  PAW double counting   =     61048.91739007   -60440.94609164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.20038340
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.98212931 eV

  energy without entropy =    -1020.98212931  energy(sigma->0) =    -1020.98212931
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2845: real time      0.2942
    SETDIJ:  cpu time      3.7182: real time      3.7200
     EDDAV:  cpu time     27.9777: real time     27.9973
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0762: real time      0.0763
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0588: real time     32.0899

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.6181953E-03  (-0.8938757E-03)
 number of electron     762.0000048 magnetization       0.0000000
 augmentation part      -16.2603268 magnetization       0.0016273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.84553642
  -Hartree energ DENC   =    -10740.00490212
  -exchange      EXHF   =      2069.63387795
  -V(xc)+E(xc)   XCENC  =      1528.33755259
  PAW double counting   =     61045.98980425   -60438.03617172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.17033004
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.98274751 eV

  energy without entropy =    -1020.98274751  energy(sigma->0) =    -1020.98274751
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2945
    SETDIJ:  cpu time      3.7144: real time      3.7163
     EDDAV:  cpu time     28.3651: real time     28.3855
       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     32.4411: real time     32.4776

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.1966471E-03  (-0.3410510E-03)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2598522 magnetization       0.0018365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.84553642
  -Hartree energ DENC   =    -10740.09420945
  -exchange      EXHF   =      2069.67134505
  -V(xc)+E(xc)   XCENC  =      1528.34342388
  PAW double counting   =     61044.01188710   -60436.06506395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.11774836
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.98294415 eV

  energy without entropy =    -1020.98294415  energy(sigma->0) =    -1020.98294415
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2947
    SETDIJ:  cpu time      3.7164: real time      3.7182
     EDDAV:  cpu time     28.2682: real time     28.2883
       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     32.3436: real time     32.3809

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.1014223E-03  (-0.1453498E-03)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2611390 magnetization       0.0018731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.84553642
  -Hartree energ DENC   =    -10740.05095787
  -exchange      EXHF   =      2069.63976325
  -V(xc)+E(xc)   XCENC  =      1528.33964585
  PAW double counting   =     61042.75053564   -60434.80901945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.12043456
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.98304557 eV

  energy without entropy =    -1020.98304557  energy(sigma->0) =    -1020.98304557
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2819: real time      0.2945
    SETDIJ:  cpu time      3.7187: real time      3.7200
     EDDAV:  cpu time     28.4505: real time     28.4688
       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     32.5295: real time     32.5617

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.3627521E-04  (-0.6046589E-04)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2604106 magnetization       0.0019230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.84553642
  -Hartree energ DENC   =    -10740.09531763
  -exchange      EXHF   =      2069.66487562
  -V(xc)+E(xc)   XCENC  =      1528.34336324
  PAW double counting   =     61042.05233818   -60434.11134145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.10442138
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.98308185 eV

  energy without entropy =    -1020.98308185  energy(sigma->0) =    -1020.98308185
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2957
    SETDIJ:  cpu time      3.7158: real time      3.7175
     EDDAV:  cpu time     28.2461: real time     28.2662
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.3370: real time     32.3589

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1784953E-04  (-0.2614307E-04)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2609258 magnetization       0.0019018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.84553642
  -Hartree energ DENC   =    -10740.06725408
  -exchange      EXHF   =      2069.64576047
  -V(xc)+E(xc)   XCENC  =      1528.34098495
  PAW double counting   =     61041.53350216   -60433.59468129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.10883348
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.98309970 eV

  energy without entropy =    -1020.98309970  energy(sigma->0) =    -1020.98309970
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2775: real time      0.2965
    SETDIJ:  cpu time      3.7183: real time      3.7198
     EDDAV:  cpu time     28.0184: real time     28.0379
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0769
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     32.0930: real time     32.1334

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.6593433E-05  (-0.1133528E-04)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2605560 magnetization       0.0019038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.84553642
  -Hartree energ DENC   =    -10740.08531469
  -exchange      EXHF   =      2069.65898677
  -V(xc)+E(xc)   XCENC  =      1528.34252186
  PAW double counting   =     61041.33240738   -60433.39405178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.10507741
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.98310629 eV

  energy without entropy =    -1020.98310629  energy(sigma->0) =    -1020.98310629
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2949: real time      0.2950
    SETDIJ:  cpu time      3.7157: real time      3.7175
     EDDAV:  cpu time     26.8392: real time     26.8588
       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     30.9290: real time     30.9505

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3696778E-05  (-0.5086321E-05)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2607161 magnetization       0.0019091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.84553642
  -Hartree energ DENC   =    -10740.08414943
  -exchange      EXHF   =      2069.65277009
  -V(xc)+E(xc)   XCENC  =      1528.34195441
  PAW double counting   =     61041.12538530   -60433.18785723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.09863470
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.98310999 eV

  energy without entropy =    -1020.98310999  energy(sigma->0) =    -1020.98310999
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2820: real time      0.2943
    SETDIJ:  cpu time      3.7159: real time      3.7173
     EDDAV:  cpu time     26.7748: real time     26.7940
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8511: real time     30.8841

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) :-0.1561360E-05  (-0.2417991E-05)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2606650 magnetization       0.0019169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.84553642
  -Hartree energ DENC   =    -10740.08289960
  -exchange      EXHF   =      2069.65436168
  -V(xc)+E(xc)   XCENC  =      1528.34193198
  PAW double counting   =     61041.08258897   -60433.14554105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.10097511
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.98311155 eV

  energy without entropy =    -1020.98311155  energy(sigma->0) =    -1020.98311155
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2767: real time      0.2941
    SETDIJ:  cpu time      3.7196: real time      3.7210
     EDDAV:  cpu time     26.3522: real time     26.3712
       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     30.4280: real time     30.4657

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.1173952E-05  (-0.1241449E-05)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2605969 magnetization       0.0019201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.84553642
  -Hartree energ DENC   =    -10740.08837864
  -exchange      EXHF   =      2069.65509193
  -V(xc)+E(xc)   XCENC  =      1528.34211326
  PAW double counting   =     61040.99720600   -60433.06031630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.09625055
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.98311272 eV

  energy without entropy =    -1020.98311272  energy(sigma->0) =    -1020.98311272
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2946
    SETDIJ:  cpu time      3.7156: real time      3.7176
     EDDAV:  cpu time     25.5781: real time     25.5958
       DOS:  cpu time      0.0012: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.5738: real time     29.6091

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5671627E-06  (-0.5899482E-06)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2605969 magnetization       0.0019201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55089.84553642
  -Hartree energ DENC   =    -10740.09036026
  -exchange      EXHF   =      2069.65503280
  -V(xc)+E(xc)   XCENC  =      1528.34223665
  PAW double counting   =     61040.98122943   -60433.04469600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.09397750
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.98311329 eV

  energy without entropy =    -1020.98311329  energy(sigma->0) =    -1020.98311329
  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 -73.6191       2 -73.5866       3 -73.6000       4 -73.6425       5 -73.6192
       6 -73.6561       7 -73.6757       8 -73.6821       9 -69.8747      10 -73.6452
      11 -73.7459      12 -73.6971      13 -73.7234      14 -73.5916      15 -73.5848
      16 -73.6685      17 -69.8796      18 -73.6445      19 -73.6742      20 -73.5421
      21 -73.4662      22 -73.6768      23 -73.6739      24 -73.6961      25 -73.6879
      26 -73.6164      27 -73.7018      28 -73.7740      29 -73.6245      30 -73.6649
      31 -73.6873      32 -73.6635      33 -61.2760      34 -61.1626      35 -61.2599
      36 -61.3415      37 -61.3353      38 -61.3324      39 -61.3240      40 -61.2508
      41 -61.2409      42 -61.3155      43 -61.1606      44 -61.1587      45 -61.3101
      46 -61.1423      47 -61.3105      48 -61.2877      49 -61.2333      50 -61.2339
      51 -61.2950      52 -61.2874      53 -61.2450      54 -61.1522      55 -61.2123
      56 -61.2154      57 -61.3463      58 -61.3553      59 -61.2487      60 -61.1676
      61 -61.2701      62 -61.2372      63 -61.1616      64 -61.3460      65 -61.2204
      66 -61.2545      67 -61.2151      68 -60.9961      69 -61.2636      70 -61.2687
      71 -61.2015      72 -61.1587      73 -61.2408      74 -61.3150      75 -61.2655
      76 -61.2762      77 -61.2433      78 -61.2189      79 -61.1323      80 -61.1418
      81 -61.2397      82 -61.4381      83 -61.2817      84 -61.4727      85 -61.2483
      86 -61.2082      87 -61.2129      88 -61.2629      89 -61.2747      90 -61.3419
      91 -61.2954      92 -61.1530      93 -61.2502      94 -61.3358      95 -61.2711



 E-fermi :   7.9658     XC(G=0):  -9.3672     alpha+bet :-16.8580

 Fermi energy:         7.9440335469

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5302      1.00000
      2     -30.3999      1.00000
      3     -30.3855      1.00000
      4     -30.3814      1.00000
      5     -30.3706      1.00000
      6     -30.3690      1.00000
      7     -30.3511      1.00000
      8     -30.3254      1.00000
      9     -30.3124      1.00000
     10     -30.3094      1.00000
     11     -30.3091      1.00000
     12     -30.3009      1.00000
     13     -30.2925      1.00000
     14     -30.2893      1.00000
     15     -30.2836      1.00000
     16     -30.2792      1.00000
     17     -30.2722      1.00000
     18     -30.2668      1.00000
     19     -30.2603      1.00000
     20     -30.2555      1.00000
     21     -30.2415      1.00000
     22     -30.2290      1.00000
     23     -30.2189      1.00000
     24     -30.2134      1.00000
     25     -30.2030      1.00000
     26     -30.1947      1.00000
     27     -30.1811      1.00000
     28     -30.1773      1.00000
     29     -30.1745      1.00000
     30     -30.1586      1.00000
     31     -28.3793      1.00000
     32     -27.9449      1.00000
     33     -16.0899      1.00000
     34     -16.0511      1.00000
     35     -16.0492      1.00000
     36     -15.7628      1.00000
     37     -15.7055      1.00000
     38     -15.6931      1.00000
     39     -15.6883      1.00000
     40     -15.4045      1.00000
     41     -15.3406      1.00000
     42     -15.3128      1.00000
     43     -15.2954      1.00000
     44     -15.2658      1.00000
     45     -15.2482      1.00000
     46     -15.2464      1.00000
     47     -15.2313      1.00000
     48     -15.2178      1.00000
     49     -15.2105      1.00000
     50     -15.1890      1.00000
     51     -15.1828      1.00000
     52     -15.1766      1.00000
     53     -15.1648      1.00000
     54     -15.1629      1.00000
     55     -15.1602      1.00000
     56     -15.1475      1.00000
     57     -15.1390      1.00000
     58     -15.1318      1.00000
     59     -15.1169      1.00000
     60     -15.1103      1.00000
     61     -15.0940      1.00000
     62     -15.0810      1.00000
     63     -15.0631      1.00000
     64     -15.0201      1.00000
     65     -14.9985      1.00000
     66     -14.9455      1.00000
     67     -14.8934      1.00000
     68     -14.8592      1.00000
     69     -14.5954      1.00000
     70     -14.4533      1.00000
     71     -14.4408      1.00000
     72     -14.4214      1.00000
     73     -14.3960      1.00000
     74     -14.3579      1.00000
     75     -14.3539      1.00000
     76     -14.3130      1.00000
     77     -14.2876      1.00000
     78     -14.2704      1.00000
     79     -14.2464      1.00000
     80     -14.2370      1.00000
     81     -13.8519      1.00000
     82     -13.2832      1.00000
     83     -13.2010      1.00000
     84     -13.1859      1.00000
     85     -13.1782      1.00000
     86     -13.1696      1.00000
     87     -13.1370      1.00000
     88     -13.1317      1.00000
     89     -12.9886      1.00000
     90     -12.8049      1.00000
     91     -12.7961      1.00000
     92     -12.7725      1.00000
     93     -12.7658      1.00000
     94     -12.7439      1.00000
     95     -12.3974      1.00000
     96     -12.0649      1.00000
     97     -12.0583      1.00000
     98     -12.0445      1.00000
     99     -12.0377      1.00000
    100     -12.0328      1.00000
    101     -12.0235      1.00000
    102     -11.9873      1.00000
    103     -11.9778      1.00000
    104     -11.9517      1.00000
    105     -11.9326      1.00000
    106     -11.8772      1.00000
    107     -11.8715      1.00000
    108     -11.7110      1.00000
    109     -11.7048      1.00000
    110     -11.6936      1.00000
    111     -11.6837      1.00000
    112     -11.6743      1.00000
    113     -11.6694      1.00000
    114     -11.6620      1.00000
    115     -11.6549      1.00000
    116     -11.6512      1.00000
    117     -11.6432      1.00000
    118     -11.6354      1.00000
    119     -11.6302      1.00000
    120     -11.6231      1.00000
    121     -11.6159      1.00000
    122     -11.6129      1.00000
    123     -11.6093      1.00000
    124     -11.6051      1.00000
    125     -11.6035      1.00000
    126     -11.6001      1.00000
    127     -11.5965      1.00000
    128     -11.5862      1.00000
    129     -11.5826      1.00000
    130     -11.5759      1.00000
    131     -11.5690      1.00000
    132     -11.5565      1.00000
    133     -11.5502      1.00000
    134     -11.3970      1.00000
    135     -11.3873      1.00000
    136     -11.3494      1.00000
    137     -11.3221      1.00000
    138     -11.0490      1.00000
    139     -10.9937      1.00000
    140     -10.9565      1.00000
    141     -10.9316      1.00000
    142     -10.6741      1.00000
    143     -10.4002      1.00000
    144     -10.0813      1.00000
    145     -10.0564      1.00000
    146     -10.0464      1.00000
    147     -10.0265      1.00000
    148     -10.0184      1.00000
    149      -9.9796      1.00000
    150      -9.9507      1.00000
    151      -9.9448      1.00000
    152      -9.9332      1.00000
    153      -9.9070      1.00000
    154      -9.8496      1.00000
    155      -9.6613      1.00000
    156      -9.6196      1.00000
    157      -9.5745      1.00000
    158      -9.5652      1.00000
    159      -9.5549      1.00000
    160      -9.5324      1.00000
    161      -9.5244      1.00000
    162      -9.5045      1.00000
    163      -9.4900      1.00000
    164      -9.4590      1.00000
    165      -9.4415      1.00000
    166      -9.4262      1.00000
    167      -9.4144      1.00000
    168      -9.3626      1.00000
    169      -9.3539      1.00000
    170      -9.3373      1.00000
    171      -9.2862      1.00000
    172      -9.2825      1.00000
    173      -9.2623      1.00000
    174      -9.2488      1.00000
    175      -9.2264      1.00000
    176      -9.2167      1.00000
    177      -9.2094      1.00000
    178      -9.1551      1.00000
    179      -9.0237      1.00000
    180      -9.0022      1.00000
    181      -8.9935      1.00000
    182      -8.8686      1.00000
    183      -8.8519      1.00000
    184      -8.7664      1.00000
    185      -8.6047      1.00000
    186      -8.4369      1.00000
    187      -8.4079      1.00000
    188      -8.3847      1.00000
    189      -7.7837      1.00000
    190      -7.6696      1.00000
    191      -7.6675      1.00000
    192       0.2595      1.00000
    193       0.2644      1.00000
    194       0.2679      1.00000
    195       0.2696      1.00000
    196       0.2792      1.00000
    197       0.2875      1.00000
    198       1.1681      1.00000
    199       1.1907      1.00000
    200       1.1961      1.00000
    201       1.2041      1.00000
    202       1.2173      1.00000
    203       1.2277      1.00000
    204       1.2421      1.00000
    205       1.2478      1.00000
    206       1.2691      1.00000
    207       1.2741      1.00000
    208       1.2900      1.00000
    209       1.3154      1.00000
    210       1.3228      1.00000
    211       1.3334      1.00000
    212       1.3426      1.00000
    213       1.3449      1.00000
    214       1.3479      1.00000
    215       1.3618      1.00000
    216       1.3701      1.00000
    217       1.3853      1.00000
    218       1.3868      1.00000
    219       1.3954      1.00000
    220       1.4164      1.00000
    221       1.4559      1.00000
    222       1.4641      1.00000
    223       1.4756      1.00000
    224       1.5758      1.00000
    225       1.5886      1.00000
    226       1.6103      1.00000
    227       1.6109      1.00000
    228       1.6276      1.00000
    229       1.6280      1.00000
    230       1.6368      1.00000
    231       1.6462      1.00000
    232       1.6567      1.00000
    233       1.6709      1.00000
    234       1.6869      1.00000
    235       1.6922      1.00000
    236       1.6960      1.00000
    237       1.7057      1.00000
    238       1.7153      1.00000
    239       1.7202      1.00000
    240       1.7224      1.00000
    241       1.7331      1.00000
    242       1.7434      1.00000
    243       1.7452      1.00000
    244       1.8004      1.00000
    245       1.8133      1.00000
    246       1.8336      1.00000
    247       1.8593      1.00000
    248       1.8844      1.00000
    249       1.9001      1.00000
    250       1.9089      1.00000
    251       1.9664      1.00000
    252       1.9731      1.00000
    253       1.9990      1.00000
    254       2.0078      1.00000
    255       2.0301      1.00000
    256       2.0350      1.00000
    257       2.0864      1.00000
    258       2.1027      1.00000
    259       2.1410      1.00000
    260       2.1603      1.00000
    261       2.1852      1.00000
    262       2.1970      1.00000
    263       2.2357      1.00000
    264       2.2483      1.00000
    265       2.2506      1.00000
    266       2.4875      1.00000
    267       2.4960      1.00000
    268       2.5073      1.00000
    269       2.5122      1.00000
    270       2.5153      1.00000
    271       2.5278      1.00000
    272       2.5373      1.00000
    273       2.5460      1.00000
    274       2.5629      1.00000
    275       2.6965      1.00000
    276       2.7025      1.00000
    277       2.7133      1.00000
    278       2.8680      1.00000
    279       2.9507      1.00000
    280       2.9811      1.00000
    281       2.9967      1.00000
    282       3.0012      1.00000
    283       3.0133      1.00000
    284       3.0376      1.00000
    285       3.0438      1.00000
    286       3.0598      1.00000
    287       3.1004      1.00000
    288       3.1144      1.00000
    289       3.1280      1.00000
    290       3.1438      1.00000
    291       3.1535      1.00000
    292       3.1764      1.00000
    293       3.1870      1.00000
    294       3.1926      1.00000
    295       3.2223      1.00000
    296       3.2336      1.00000
    297       3.2433      1.00000
    298       3.2467      1.00000
    299       3.2675      1.00000
    300       3.2724      1.00000
    301       3.2833      1.00000
    302       3.3006      1.00000
    303       3.3041      1.00000
    304       3.3293      1.00000
    305       3.3372      1.00000
    306       3.3464      1.00000
    307       3.3573      1.00000
    308       3.3643      1.00000
    309       3.3704      1.00000
    310       3.3775      1.00000
    311       3.3898      1.00000
    312       3.3958      1.00000
    313       3.4371      1.00000
    314       3.4481      1.00000
    315       3.4589      1.00000
    316       3.4607      1.00000
    317       3.4708      1.00000
    318       3.5089      1.00000
    319       3.5204      1.00000
    320       3.5404      1.00000
    321       3.5489      1.00000
    322       3.5766      1.00000
    323       3.5979      1.00000
    324       3.6112      1.00000
    325       3.6271      1.00000
    326       3.6357      1.00000
    327       3.6758      1.00000
    328       3.7038      1.00000
    329       3.7184      1.00000
    330       3.7359      1.00000
    331       3.7578      1.00000
    332       3.7760      1.00000
    333       3.7880      1.00000
    334       3.8153      1.00000
    335       3.8374      1.00000
    336       3.8458      1.00000
    337       3.8517      1.00000
    338       3.8647      1.00000
    339       3.8753      1.00000
    340       3.8809      1.00000
    341       3.8908      1.00000
    342       3.9008      1.00000
    343       3.9060      1.00000
    344       3.9171      1.00000
    345       3.9184      1.00000
    346       3.9301      1.00000
    347       3.9380      1.00000
    348       3.9479      1.00000
    349       3.9544      1.00000
    350       3.9815      1.00000
    351       3.9995      1.00000
    352       4.0142      1.00000
    353       4.0199      1.00000
    354       4.0893      1.00000
    355       4.1051      1.00000
    356       4.1070      1.00000
    357       4.3048      1.00000
    358       4.3586      1.00000
    359       4.3882      1.00000
    360       4.4036      1.00000
    361       4.4074      1.00000
    362       4.4244      1.00000
    363       4.4409      1.00000
    364       4.4511      1.00000
    365       4.4586      1.00000
    366       4.4608      1.00000
    367       4.4720      1.00000
    368       4.4860      1.00000
    369       4.6364      1.00000
    370       4.6393      1.00000
    371       4.6546      1.00000
    372       4.7207      1.00000
    373       4.7252      1.00000
    374       4.7290      1.00000
    375       4.7365      1.00000
    376       4.7383      1.00000
    377       4.7577      1.00000
    378       4.7762      1.00000
    379       4.7805      1.00000
    380       4.7856      1.00000
    381       7.6967      1.00000
    382       8.4652      0.00000
    383       8.4691      0.00000
    384       8.4814      0.00000
    385       8.4942      0.00000
    386       8.5497      0.00000
    387       8.5622      0.00000
    388       8.5661      0.00000
    389       8.5735      0.00000
    390       8.5768      0.00000
    391       8.5852      0.00000
    392       8.6229      0.00000
    393       8.6312      0.00000
    394       8.6402      0.00000
    395       8.6432      0.00000
    396       8.6468      0.00000
    397       8.6490      0.00000
    398       8.6520      0.00000
    399       8.6540      0.00000
    400       8.6573      0.00000
    401       8.6578      0.00000
    402       8.6619      0.00000
    403       8.6711      0.00000
    404       8.6758      0.00000
    405       8.6829      0.00000
    406       8.6846      0.00000
    407       8.7002      0.00000
    408       8.7061      0.00000
    409       8.7121      0.00000
    410       8.7130      0.00000
    411       8.7337      0.00000
    412       8.7402      0.00000
    413       8.7558      0.00000
    414       8.7649      0.00000
    415       8.7668      0.00000
    416       8.7713      0.00000
    417       8.7719      0.00000
    418       8.7744      0.00000
    419       8.7763      0.00000
    420       8.7777      0.00000
    421       8.7813      0.00000
    422       8.7832      0.00000
    423       8.7853      0.00000
    424       8.7882      0.00000
    425       8.7904      0.00000
    426       8.7938      0.00000
    427       8.7961      0.00000
    428       8.7993      0.00000
    429       8.8034      0.00000
    430       8.8034      0.00000
    431       8.8121      0.00000
    432       8.8166      0.00000
    433       8.8186      0.00000
    434       8.8230      0.00000
    435       8.8269      0.00000
    436       8.8329      0.00000
    437       8.8422      0.00000
    438       8.8479      0.00000
    439       8.8511      0.00000
    440       8.8612      0.00000
    441       8.8668      0.00000
    442       8.8703      0.00000
    443       8.8776      0.00000
    444       8.8795      0.00000
    445       8.8860      0.00000
    446       8.8878      0.00000
    447       8.8890      0.00000
    448       8.8940      0.00000
    449       8.8980      0.00000
    450       8.9028      0.00000
    451       8.9046      0.00000
    452       8.9277      0.00000
    453       8.9447      0.00000
    454       8.9487      0.00000
    455       8.9521      0.00000
    456       8.9598      0.00000
    457       8.9609      0.00000
    458       8.9667      0.00000
    459       8.9707      0.00000
    460       8.9757      0.00000
    461       8.9781      0.00000
    462       8.9809      0.00000
    463       8.9856      0.00000
    464       8.9908      0.00000
 Fermi energy:         7.9657809902

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5302      1.00000
      2     -30.4002      1.00000
      3     -30.3855      1.00000
      4     -30.3815      1.00000
      5     -30.3705      1.00000
      6     -30.3689      1.00000
      7     -30.3510      1.00000
      8     -30.3254      1.00000
      9     -30.3124      1.00000
     10     -30.3094      1.00000
     11     -30.3090      1.00000
     12     -30.3006      1.00000
     13     -30.2922      1.00000
     14     -30.2892      1.00000
     15     -30.2839      1.00000
     16     -30.2791      1.00000
     17     -30.2707      1.00000
     18     -30.2681      1.00000
     19     -30.2604      1.00000
     20     -30.2555      1.00000
     21     -30.2416      1.00000
     22     -30.2294      1.00000
     23     -30.2191      1.00000
     24     -30.2138      1.00000
     25     -30.2022      1.00000
     26     -30.1940      1.00000
     27     -30.1814      1.00000
     28     -30.1780      1.00000
     29     -30.1747      1.00000
     30     -30.1597      1.00000
     31     -28.3684      1.00000
     32     -27.9543      1.00000
     33     -16.0898      1.00000
     34     -16.0511      1.00000
     35     -16.0493      1.00000
     36     -15.7627      1.00000
     37     -15.7056      1.00000
     38     -15.6930      1.00000
     39     -15.6883      1.00000
     40     -15.4044      1.00000
     41     -15.3398      1.00000
     42     -15.3123      1.00000
     43     -15.2956      1.00000
     44     -15.2653      1.00000
     45     -15.2486      1.00000
     46     -15.2465      1.00000
     47     -15.2315      1.00000
     48     -15.2181      1.00000
     49     -15.2110      1.00000
     50     -15.1893      1.00000
     51     -15.1823      1.00000
     52     -15.1766      1.00000
     53     -15.1649      1.00000
     54     -15.1627      1.00000
     55     -15.1603      1.00000
     56     -15.1475      1.00000
     57     -15.1392      1.00000
     58     -15.1319      1.00000
     59     -15.1172      1.00000
     60     -15.1102      1.00000
     61     -15.0938      1.00000
     62     -15.0804      1.00000
     63     -15.0637      1.00000
     64     -15.0198      1.00000
     65     -14.9984      1.00000
     66     -14.9408      1.00000
     67     -14.8977      1.00000
     68     -14.8603      1.00000
     69     -14.5947      1.00000
     70     -14.4541      1.00000
     71     -14.4407      1.00000
     72     -14.4207      1.00000
     73     -14.3958      1.00000
     74     -14.3575      1.00000
     75     -14.3534      1.00000
     76     -14.3143      1.00000
     77     -14.2876      1.00000
     78     -14.2729      1.00000
     79     -14.2473      1.00000
     80     -14.2349      1.00000
     81     -13.8516      1.00000
     82     -13.2832      1.00000
     83     -13.2011      1.00000
     84     -13.1863      1.00000
     85     -13.1781      1.00000
     86     -13.1695      1.00000
     87     -13.1367      1.00000
     88     -13.1315      1.00000
     89     -12.9892      1.00000
     90     -12.8045      1.00000
     91     -12.7961      1.00000
     92     -12.7716      1.00000
     93     -12.7665      1.00000
     94     -12.7437      1.00000
     95     -12.3972      1.00000
     96     -12.0650      1.00000
     97     -12.0585      1.00000
     98     -12.0437      1.00000
     99     -12.0378      1.00000
    100     -12.0325      1.00000
    101     -12.0240      1.00000
    102     -11.9874      1.00000
    103     -11.9776      1.00000
    104     -11.9521      1.00000
    105     -11.9334      1.00000
    106     -11.8778      1.00000
    107     -11.8695      1.00000
    108     -11.7112      1.00000
    109     -11.7046      1.00000
    110     -11.6935      1.00000
    111     -11.6840      1.00000
    112     -11.6747      1.00000
    113     -11.6694      1.00000
    114     -11.6615      1.00000
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    117     -11.6436      1.00000
    118     -11.6358      1.00000
    119     -11.6302      1.00000
    120     -11.6232      1.00000
    121     -11.6157      1.00000
    122     -11.6127      1.00000
    123     -11.6097      1.00000
    124     -11.6036      1.00000
    125     -11.6035      1.00000
    126     -11.5998      1.00000
    127     -11.5969      1.00000
    128     -11.5869      1.00000
    129     -11.5832      1.00000
    130     -11.5755      1.00000
    131     -11.5691      1.00000
    132     -11.5571      1.00000
    133     -11.5504      1.00000
    134     -11.3976      1.00000
    135     -11.3874      1.00000
    136     -11.3499      1.00000
    137     -11.3184      1.00000
    138     -11.0408      1.00000
    139     -11.0234      1.00000
    140     -10.9473      1.00000
    141     -10.9206      1.00000
    142     -10.6838      1.00000
    143     -10.3884      1.00000
    144     -10.0810      1.00000
    145     -10.0562      1.00000
    146     -10.0466      1.00000
    147     -10.0272      1.00000
    148     -10.0154      1.00000
    149      -9.9808      1.00000
    150      -9.9665      1.00000
    151      -9.9337      1.00000
    152      -9.9274      1.00000
    153      -9.9085      1.00000
    154      -9.8490      1.00000
    155      -9.6548      1.00000
    156      -9.6198      1.00000
    157      -9.5730      1.00000
    158      -9.5686      1.00000
    159      -9.5583      1.00000
    160      -9.5348      1.00000
    161      -9.5259      1.00000
    162      -9.5015      1.00000
    163      -9.4914      1.00000
    164      -9.4582      1.00000
    165      -9.4394      1.00000
    166      -9.4268      1.00000
    167      -9.4177      1.00000
    168      -9.3624      1.00000
    169      -9.3539      1.00000
    170      -9.3369      1.00000
    171      -9.2868      1.00000
    172      -9.2813      1.00000
    173      -9.2627      1.00000
    174      -9.2526      1.00000
    175      -9.2296      1.00000
    176      -9.2125      1.00000
    177      -9.2081      1.00000
    178      -9.1552      1.00000
    179      -9.0102      1.00000
    180      -9.0061      1.00000
    181      -8.9943      1.00000
    182      -8.8558      1.00000
    183      -8.8419      1.00000
    184      -8.7897      1.00000
    185      -8.6024      1.00000
    186      -8.4337      1.00000
    187      -8.4162      1.00000
    188      -8.3886      1.00000
    189      -7.7837      1.00000
    190      -7.6717      1.00000
    191      -7.6689      1.00000
    192       0.2594      1.00000
    193       0.2650      1.00000
    194       0.2677      1.00000
    195       0.2693      1.00000
    196       0.2793      1.00000
    197       0.2876      1.00000
    198       1.1682      1.00000
    199       1.1900      1.00000
    200       1.1963      1.00000
    201       1.2030      1.00000
    202       1.2176      1.00000
    203       1.2279      1.00000
    204       1.2425      1.00000
    205       1.2478      1.00000
    206       1.2692      1.00000
    207       1.2742      1.00000
    208       1.2902      1.00000
    209       1.3156      1.00000
    210       1.3226      1.00000
    211       1.3332      1.00000
    212       1.3427      1.00000
    213       1.3447      1.00000
    214       1.3481      1.00000
    215       1.3613      1.00000
    216       1.3702      1.00000
    217       1.3852      1.00000
    218       1.3872      1.00000
    219       1.3952      1.00000
    220       1.4155      1.00000
    221       1.4556      1.00000
    222       1.4645      1.00000
    223       1.4759      1.00000
    224       1.5754      1.00000
    225       1.5885      1.00000
    226       1.6103      1.00000
    227       1.6110      1.00000
    228       1.6274      1.00000
    229       1.6282      1.00000
    230       1.6378      1.00000
    231       1.6460      1.00000
    232       1.6566      1.00000
    233       1.6707      1.00000
    234       1.6865      1.00000
    235       1.6923      1.00000
    236       1.6957      1.00000
    237       1.7062      1.00000
    238       1.7156      1.00000
    239       1.7202      1.00000
    240       1.7225      1.00000
    241       1.7332      1.00000
    242       1.7437      1.00000
    243       1.7453      1.00000
    244       1.8005      1.00000
    245       1.8132      1.00000
    246       1.8338      1.00000
    247       1.8606      1.00000
    248       1.8836      1.00000
    249       1.9000      1.00000
    250       1.9091      1.00000
    251       1.9667      1.00000
    252       1.9729      1.00000
    253       1.9986      1.00000
    254       2.0075      1.00000
    255       2.0300      1.00000
    256       2.0353      1.00000
    257       2.0861      1.00000
    258       2.1025      1.00000
    259       2.1409      1.00000
    260       2.1597      1.00000
    261       2.1856      1.00000
    262       2.1962      1.00000
    263       2.2365      1.00000
    264       2.2497      1.00000
    265       2.2502      1.00000
    266       2.4878      1.00000
    267       2.4954      1.00000
    268       2.5078      1.00000
    269       2.5113      1.00000
    270       2.5155      1.00000
    271       2.5279      1.00000
    272       2.5371      1.00000
    273       2.5461      1.00000
    274       2.5631      1.00000
    275       2.6967      1.00000
    276       2.7003      1.00000
    277       2.7150      1.00000
    278       2.8678      1.00000
    279       2.9507      1.00000
    280       2.9811      1.00000
    281       2.9965      1.00000
    282       3.0012      1.00000
    283       3.0130      1.00000
    284       3.0385      1.00000
    285       3.0438      1.00000
    286       3.0595      1.00000
    287       3.1003      1.00000
    288       3.1128      1.00000
    289       3.1286      1.00000
    290       3.1457      1.00000
    291       3.1545      1.00000
    292       3.1761      1.00000
    293       3.1865      1.00000
    294       3.1936      1.00000
    295       3.2218      1.00000
    296       3.2338      1.00000
    297       3.2434      1.00000
    298       3.2457      1.00000
    299       3.2676      1.00000
    300       3.2728      1.00000
    301       3.2832      1.00000
    302       3.3002      1.00000
    303       3.3039      1.00000
    304       3.3298      1.00000
    305       3.3367      1.00000
    306       3.3458      1.00000
    307       3.3586      1.00000
    308       3.3643      1.00000
    309       3.3703      1.00000
    310       3.3779      1.00000
    311       3.3892      1.00000
    312       3.3955      1.00000
    313       3.4356      1.00000
    314       3.4482      1.00000
    315       3.4597      1.00000
    316       3.4603      1.00000
    317       3.4707      1.00000
    318       3.5090      1.00000
    319       3.5207      1.00000
    320       3.5397      1.00000
    321       3.5501      1.00000
    322       3.5774      1.00000
    323       3.5982      1.00000
    324       3.6103      1.00000
    325       3.6265      1.00000
    326       3.6357      1.00000
    327       3.6762      1.00000
    328       3.7052      1.00000
    329       3.7184      1.00000
    330       3.7355      1.00000
    331       3.7571      1.00000
    332       3.7757      1.00000
    333       3.7887      1.00000
    334       3.8152      1.00000
    335       3.8383      1.00000
    336       3.8423      1.00000
    337       3.8514      1.00000
    338       3.8651      1.00000
    339       3.8759      1.00000
    340       3.8803      1.00000
    341       3.8902      1.00000
    342       3.9014      1.00000
    343       3.9069      1.00000
    344       3.9169      1.00000
    345       3.9190      1.00000
    346       3.9292      1.00000
    347       3.9384      1.00000
    348       3.9479      1.00000
    349       3.9550      1.00000
    350       3.9817      1.00000
    351       4.0013      1.00000
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    353       4.0198      1.00000
    354       4.0893      1.00000
    355       4.1046      1.00000
    356       4.1073      1.00000
    357       4.3045      1.00000
    358       4.3606      1.00000
    359       4.3873      1.00000
    360       4.4035      1.00000
    361       4.4074      1.00000
    362       4.4236      1.00000
    363       4.4409      1.00000
    364       4.4509      1.00000
    365       4.4583      1.00000
    366       4.4606      1.00000
    367       4.4726      1.00000
    368       4.4862      1.00000
    369       4.6356      1.00000
    370       4.6393      1.00000
    371       4.6553      1.00000
    372       4.7213      1.00000
    373       4.7250      1.00000
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    375       4.7364      1.00000
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    378       4.7747      1.00000
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    392       8.6229      0.00000
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    394       8.6405      0.00000
    395       8.6433      0.00000
    396       8.6453      0.00000
    397       8.6498      0.00000
    398       8.6534      0.00000
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    400       8.6558      0.00000
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    402       8.6603      0.00000
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    404       8.6774      0.00000
    405       8.6823      0.00000
    406       8.6841      0.00000
    407       8.6983      0.00000
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    411       8.7332      0.00000
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    414       8.7646      0.00000
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    416       8.7710      0.00000
    417       8.7722      0.00000
    418       8.7738      0.00000
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    420       8.7790      0.00000
    421       8.7817      0.00000
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    423       8.7857      0.00000
    424       8.7881      0.00000
    425       8.7900      0.00000
    426       8.7933      0.00000
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    428       8.7992      0.00000
    429       8.8023      0.00000
    430       8.8026      0.00000
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    432       8.8158      0.00000
    433       8.8186      0.00000
    434       8.8233      0.00000
    435       8.8257      0.00000
    436       8.8336      0.00000
    437       8.8420      0.00000
    438       8.8493      0.00000
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    440       8.8608      0.00000
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    452       8.9277      0.00000
    453       8.9435      0.00000
    454       8.9492      0.00000
    455       8.9522      0.00000
    456       8.9601      0.00000
    457       8.9610      0.00000
    458       8.9666      0.00000
    459       8.9709      0.00000
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    461       8.9761      0.00000
    462       8.9793      0.00000
    463       8.9853      0.00000
    464       8.9888      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
 21.753 -16.327  -0.005  -0.006   0.009   0.003   0.004  -0.006
-16.327   8.073   0.003   0.003  -0.005  -0.002  -0.002   0.004
 -0.005   0.003  10.588   0.005  -0.000  -5.314  -0.004   0.001
 -0.006   0.003   0.005  10.588   0.002  -0.004  -5.314  -0.001
  0.009  -0.005  -0.000   0.002  10.589   0.001  -0.001  -5.316
  0.003  -0.002  -5.314  -0.004   0.001  14.044   0.003  -0.001
  0.004  -0.002  -0.004  -5.314  -0.001   0.003  14.044   0.001
 -0.006   0.004   0.001  -0.001  -5.316  -0.001   0.001  14.046
 -0.000   0.000   0.003   0.000  -0.002  -0.001  -0.000   0.001
  0.003  -0.001  -0.002  -0.002   0.000   0.001   0.001  -0.000
 -0.000   0.000   0.001  -0.002  -0.002  -0.000   0.001   0.001
  0.001  -0.000   0.000   0.003  -0.002  -0.000  -0.001   0.001
  0.000  -0.000   0.001  -0.000   0.003  -0.001  -0.000  -0.001
  0.001  -0.000  -0.005  -0.000   0.003   0.003   0.000  -0.001
 -0.006   0.002   0.003   0.003  -0.000  -0.002  -0.002   0.000
  0.001  -0.000  -0.002   0.004   0.003   0.001  -0.002  -0.002
 -0.002   0.001  -0.000  -0.005   0.003   0.000   0.003  -0.002
 -0.001   0.000  -0.003   0.000  -0.005   0.002   0.000   0.003
  0.000   0.000   0.013   0.001  -0.001  -0.003  -0.000   0.001
 -0.001   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.002
 -0.000  -0.000   0.009  -0.002   0.000  -0.002   0.002  -0.000
  0.001  -0.000   0.001  -0.016   0.000  -0.001   0.004  -0.001
  0.000  -0.000   0.000  -0.001   0.008  -0.000   0.001  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.002  -0.000   0.001
 -0.000   0.000  -0.000  -0.000  -0.011  -0.000   0.000   0.003
  0.000   0.000   0.012   0.001  -0.001  -0.003  -0.000   0.001
 -0.001   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.001
 -0.000  -0.000   0.009  -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   0.008  -0.000   0.001  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.002  -0.000   0.001
 -0.000   0.000  -0.000  -0.000  -0.011  -0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.749 -16.324  -0.005  -0.006   0.009   0.003   0.004  -0.006
-16.324   8.070   0.003   0.003  -0.005  -0.002  -0.002   0.004
 -0.005   0.003  10.585   0.004  -0.000  -5.312  -0.003   0.001
 -0.006   0.003   0.004  10.586   0.002  -0.003  -5.312  -0.002
  0.009  -0.005  -0.000   0.002  10.585   0.001  -0.002  -5.314
  0.003  -0.002  -5.312  -0.003   0.001  14.043   0.003  -0.001
  0.004  -0.002  -0.003  -5.312  -0.002   0.003  14.043   0.001
 -0.006   0.004   0.001  -0.002  -5.314  -0.001   0.001  14.045
 -0.000   0.000   0.003   0.000  -0.002  -0.001  -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  -0.001  -0.000   0.001   0.001
  0.001  -0.001   0.000   0.003  -0.002  -0.000  -0.001   0.001
  0.000   0.000   0.001  -0.000   0.003  -0.001  -0.000  -0.001
  0.000  -0.000  -0.006  -0.000   0.004   0.003   0.000  -0.002
 -0.005   0.002   0.003   0.003  -0.000  -0.002  -0.002   0.000
  0.000   0.000  -0.002   0.004   0.003   0.001  -0.002  -0.002
 -0.002   0.001  -0.000  -0.006   0.004   0.000   0.003  -0.002
 -0.001  -0.000  -0.003   0.000  -0.005   0.002   0.000   0.003
  0.000   0.000   0.013   0.001  -0.001  -0.003  -0.001   0.000
 -0.001   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  -0.016   0.000  -0.001   0.004  -0.001
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.001  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.002  -0.000   0.001
 -0.000   0.000  -0.000  -0.000  -0.010  -0.000   0.000   0.002
  0.000   0.000   0.013   0.001  -0.001  -0.003  -0.001   0.000
 -0.001   0.000  -0.000  -0.001   0.000   0.001   0.000   0.001
 -0.000  -0.000   0.008  -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   0.008   0.000   0.001  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.002  -0.000   0.001
 -0.000   0.000  -0.000  -0.000  -0.010  -0.000   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.307  -0.001  -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
 -0.307   0.943  -0.005  -0.004   0.009   0.001   0.002  -0.002  -0.000   0.033  -0.003   0.018   0.006   0.001   0.007  -0.001
 -0.001  -0.005   2.059   0.001   0.000  -0.082  -0.001  -0.000   0.004  -0.001   0.004  -0.003  -0.000  -0.000   0.000   0.000
 -0.000  -0.004   0.001   2.060   0.001  -0.001  -0.082  -0.001  -0.002   0.001   0.003   0.005  -0.003  -0.000   0.000   0.000
  0.001   0.009   0.000   0.001   2.061  -0.000  -0.001  -0.083  -0.005  -0.002  -0.001  -0.006   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  -0.001   0.002   0.000  -0.000   0.000  -0.000
 -0.000   0.002  -0.001  -0.082  -0.001   0.001   0.018   0.000   0.001  -0.000  -0.001  -0.002   0.001   0.000  -0.000  -0.000
  0.000  -0.002  -0.000  -0.001  -0.083   0.000   0.000   0.019   0.002   0.001  -0.000   0.003  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.004  -0.002  -0.005  -0.002   0.001   0.002   0.770   0.022   0.000   0.041  -0.012   0.151   0.005  -0.000
  0.000   0.033  -0.001   0.001  -0.002   0.001  -0.000   0.001   0.022   0.764  -0.001   0.000   0.011   0.005   0.149  -0.000
  0.000  -0.003   0.004   0.003  -0.001  -0.001  -0.001  -0.000   0.000  -0.001   0.266  -0.004  -0.002  -0.000  -0.000   0.048
 -0.000   0.018  -0.003   0.005  -0.006   0.002  -0.002   0.003   0.041   0.000  -0.004   0.771  -0.003   0.009   0.000  -0.001
 -0.001   0.006  -0.000  -0.003   0.002   0.000   0.001  -0.000  -0.012   0.011  -0.002  -0.003   0.269  -0.002   0.002  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.151   0.005  -0.000   0.009  -0.002   0.032   0.001  -0.000
  0.001   0.007   0.000   0.000  -0.000   0.000  -0.000   0.000   0.005   0.149  -0.000   0.000   0.002   0.001   0.031  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.048  -0.001  -0.000  -0.000  -0.000   0.009
  0.000   0.004  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.009   0.000  -0.001   0.151  -0.000   0.002   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.002   0.002  -0.000  -0.000   0.048  -0.001   0.000  -0.000
  0.003  -0.041   0.262   0.022  -0.014  -0.165  -0.018   0.007   0.017  -0.052   0.028   0.007  -0.026   0.002  -0.010   0.005
  0.000  -0.052   0.017   0.001   0.031  -0.020  -0.002  -0.037  -0.074   0.059   0.022  -0.023   0.049  -0.016   0.011   0.004
 -0.006   0.027   0.185  -0.002   0.002  -0.122  -0.009  -0.001   0.021   0.014   0.010  -0.001  -0.005   0.004   0.004   0.002
 -0.002   0.056  -0.008  -0.320  -0.010   0.015   0.205   0.011   0.045   0.031  -0.024  -0.028   0.034   0.009   0.006  -0.004
 -0.000   0.030   0.001  -0.003   0.183  -0.000  -0.003  -0.123   0.024  -0.001   0.019   0.002   0.003   0.006  -0.000   0.003
  0.005  -0.044   0.021   0.016  -0.005  -0.008  -0.005   0.001   0.043  -0.015   0.004   0.004  -0.029   0.009  -0.004   0.001
 -0.000  -0.026  -0.010  -0.009  -0.234   0.009   0.009   0.158   0.018   0.064   0.001  -0.002   0.017   0.004   0.013   0.000
 -0.004   0.046  -0.330  -0.028   0.018   0.188   0.020  -0.008  -0.022   0.058  -0.032  -0.009   0.030  -0.003   0.011  -0.006
 -0.001   0.056  -0.023  -0.000  -0.043   0.022   0.002   0.041   0.082  -0.066  -0.024   0.026  -0.056   0.017  -0.013  -0.005
  0.006  -0.028  -0.235  -0.001  -0.002   0.139   0.010   0.001  -0.025  -0.014  -0.012   0.001   0.005  -0.004  -0.004  -0.002
  0.003  -0.063   0.013   0.404   0.013  -0.017  -0.234  -0.012  -0.049  -0.035   0.028   0.034  -0.039  -0.010  -0.006   0.005
  0.000  -0.035  -0.001   0.002  -0.233   0.000   0.003   0.141  -0.025   0.001  -0.020  -0.002  -0.003  -0.006   0.000  -0.004
 -0.006   0.048  -0.025  -0.018   0.006   0.009   0.006  -0.002  -0.048   0.016  -0.006  -0.004   0.033  -0.009   0.004  -0.001
  0.000   0.031   0.013   0.012   0.297  -0.010  -0.010  -0.180  -0.020  -0.070  -0.002   0.001  -0.018  -0.004  -0.014  -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   0.001   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   0.001  -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  -0.001   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   0.000   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  -0.001   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
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -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   0.001  -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  -0.001   0.001   0.001  -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   0.000  -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  -0.001  -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  -0.000   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  -0.001  -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   0.001  -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   0.949   0.787   9.616
    2        2.033   5.847   0.954   0.788   9.622
    3        2.033   5.847   0.952   0.788   9.619
    4        2.032   5.846   0.945   0.782   9.604
    5        2.031   5.845   0.938   0.777   9.591
    6        2.030   5.845   0.936   0.777   9.588
    7        2.031   5.846   0.942   0.780   9.600
    8        2.031   5.844   0.939   0.779   9.593
    9        2.072   5.814   0.746   1.174   9.806
   10        2.032   5.845   0.944   0.783   9.603
   11        2.030   5.844   0.930   0.774   9.579
   12        2.030   5.845   0.936   0.777   9.587
   13        2.031   5.845   0.935   0.776   9.587
   14        2.032   5.846   0.944   0.783   9.606
   15        2.032   5.847   0.949   0.787   9.614
   16        2.031   5.844   0.937   0.781   9.592
   17        2.072   5.814   0.745   1.170   9.802
   18        2.032   5.844   0.945   0.786   9.607
   19        2.032   5.847   0.947   0.783   9.608
   20        2.041   5.837   1.029   0.812   9.720
   21        2.043   5.841   1.036   0.820   9.739
   22        2.032   5.846   0.947   0.783   9.609
   23        2.032   5.846   0.948   0.784   9.610
   24        2.031   5.844   0.940   0.780   9.596
   25        2.032   5.847   0.946   0.782   9.606
   26        2.032   5.846   0.945   0.784   9.607
   27        2.030   5.844   0.936   0.777   9.587
   28        2.029   5.843   0.925   0.772   9.569
   29        2.032   5.847   0.951   0.786   9.615
   30        2.031   5.843   0.943   0.783   9.600
   31        2.032   5.847   0.951   0.785   9.615
   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   3.511   0.000   0.000   5.088
   35        1.577   3.506   0.000   0.000   5.083
   36        1.578   3.513   0.000   0.000   5.092
   37        1.578   3.513   0.000   0.000   5.090
   38        1.578   3.511   0.000   0.000   5.089
   39        1.578   3.511   0.000   0.000   5.089
   40        1.576   3.505   0.000   0.000   5.081
   41        1.576   3.503   0.000   0.000   5.079
   42        1.578   3.512   0.000   0.000   5.090
   43        1.576   3.504   0.000   0.000   5.079
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.501   0.000   0.000   5.077
   46        1.577   3.512   0.000   0.000   5.089
   47        1.578   3.508   0.000   0.000   5.085
   48        1.577   3.504   0.000   0.000   5.081
   49        1.576   3.503   0.000   0.000   5.079
   50        1.576   3.500   0.000   0.000   5.076
   51        1.577   3.507   0.000   0.000   5.084
   52        1.577   3.506   0.000   0.000   5.083
   53        1.577   3.505   0.000   0.000   5.082
   54        1.578   3.514   0.000   0.000   5.092
   55        1.576   3.506   0.000   0.000   5.082
   56        1.577   3.506   0.000   0.000   5.083
   57        1.578   3.509   0.000   0.000   5.087
   58        1.578   3.513   0.000   0.000   5.091
   59        1.576   3.508   0.000   0.000   5.084
   60        1.578   3.517   0.000   0.000   5.095
   61        1.577   3.509   0.000   0.000   5.086
   62        1.577   3.509   0.000   0.000   5.085
   63        1.578   3.514   0.000   0.000   5.092
   64        1.579   3.525   0.000   0.000   5.104
   65        1.577   3.508   0.000   0.000   5.085
   66        1.577   3.506   0.000   0.000   5.083
   67        1.577   3.507   0.000   0.000   5.084
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.510   0.000   0.000   5.087
   70        1.577   3.507   0.000   0.000   5.084
   71        1.575   3.500   0.000   0.000   5.074
   72        1.575   3.501   0.000   0.000   5.076
   73        1.577   3.506   0.000   0.000   5.083
   74        1.577   3.508   0.000   0.000   5.085
   75        1.577   3.505   0.000   0.000   5.083
   76        1.577   3.507   0.000   0.000   5.084
   77        1.577   3.519   0.000   0.000   5.096
   78        1.577   3.508   0.000   0.000   5.085
   79        1.575   3.498   0.000   0.000   5.073
   80        1.575   3.497   0.000   0.000   5.072
   81        1.577   3.504   0.000   0.000   5.081
   82        1.579   3.518   0.000   0.000   5.097
   83        1.575   3.488   0.000   0.000   5.063
   84        1.578   3.521   0.000   0.000   5.099
   85        1.577   3.504   0.000   0.000   5.081
   86        1.577   3.505   0.000   0.000   5.082
   87        1.577   3.504   0.000   0.000   5.080
   88        1.577   3.506   0.000   0.000   5.082
   89        1.577   3.506   0.000   0.000   5.083
   90        1.578   3.509   0.000   0.000   5.087
   91        1.577   3.504   0.000   0.000   5.081
   92        1.577   3.503   0.000   0.000   5.080
   93        1.577   3.507   0.000   0.000   5.085
   94        1.577   3.509   0.000   0.000   5.086
   95        1.577   3.507   0.000   0.000   5.084
--------------------------------------------------
tot        164.455 407.950  29.949  25.859 628.213



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.010   0.010
    2       -0.000  -0.000   0.001   0.009   0.009
    3       -0.000  -0.000   0.001   0.010   0.010
    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   0.001   0.001
    9       -0.003  -0.007   0.020   0.876   0.885
   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  -0.009  -0.009
   15        0.000   0.000  -0.001  -0.009  -0.009
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.003   0.007  -0.020  -0.871  -0.881
   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  -0.000  -0.002  -0.002
   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   0.000   0.000
   24       -0.000  -0.000   0.000   0.001   0.001
   25        0.000   0.000  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.009  -0.010
   27       -0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   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  -0.004
   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  -0.000   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  -0.003   0.000   0.000  -0.003
   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  -0.003   0.000   0.000  -0.003
   64       -0.001  -0.010   0.000   0.000  -0.011
   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  -0.004
   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   0.004   0.000   0.000   0.004
   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   0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000   0.000
   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   0.000   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  -0.001   0.002   0.001

    CHARGE:  cpu time      0.0749: real time      0.0755
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     54.4933: real time     54.5256
    FORNL :  cpu time      0.6459: real time      0.6464
    STRESS:  cpu time      1.9626: real time      1.9639
    FORCOR:  cpu time      0.2717: 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  -18359.18198-18358.35627-18372.70875    25.79640     8.95616    14.76269
  Hartree  3579.29206  3582.58498  3578.22172     4.61652     3.06288     7.50793
  E(xc)   -2770.24507 -2770.26039 -2770.28860     0.15225     0.01679     0.03413
  Local   -1453.59521 -1457.77116 -1438.66966   -28.13178   -11.89010   -22.58228
  n-local   724.34658   724.44109   724.89809    -2.04343    -0.11525    -0.16070
  augment  -572.67545  -572.69262  -573.00476    -1.60588    -0.04691    -0.06214
  Kinetic 15512.80051 15511.99047 15511.42952     1.84076     0.15808     0.66539
  Fock     -982.47933  -982.33023  -981.29367     1.67536    -0.12659    -0.12704
  -------------------------------------------------------------------------------------
  Total      38.43422    37.77798    38.75599     2.30020     0.01505     0.03797
  in kB      49.82695    48.97619    50.24411     2.98203     0.01951     0.04922
  external pressure =       49.68 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
 -----------------------------------------------------------------------------------------------
   0.618E+01 -.180E+02 -.187E+02   -.664E+01 0.183E+02 0.189E+02   0.259E+00 -.154E+00 -.218E+00   0.391E-03 -.901E-05 0.319E-03
   0.160E+02 -.104E+02 -.147E+02   -.162E+02 0.105E+02 0.149E+02   0.232E+00 0.361E-01 -.236E+00   0.255E-04 0.257E-03 0.352E-03
   0.179E+02 -.173E+02 -.997E+01   -.180E+02 0.174E+02 0.103E+02   0.136E+00 -.112E+00 -.824E-01   0.355E-03 -.135E-03 0.306E-03
   -.669E+01 -.164E+01 0.160E+00   0.682E+01 0.180E+01 0.241E+00   -.465E-01 -.128E+00 -.282E+00   -.676E-04 0.255E-03 0.372E-03
   -.344E+02 -.367E+02 -.386E+02   0.343E+02 0.366E+02 0.389E+02   0.142E-01 0.902E-01 -.456E+00   -.183E-03 -.495E-04 0.456E-03
   0.350E+02 0.433E+02 -.366E+02   -.349E+02 -.432E+02 0.370E+02   -.720E-01 -.214E+00 -.365E+00   0.479E-03 0.369E-03 0.501E-03
   -.302E+01 0.298E+01 -.274E+01   0.297E+01 -.328E+01 0.295E+01   0.116E+00 0.145E+00 -.616E-01   -.273E-03 -.397E-03 0.437E-03
   -.395E+02 -.390E+02 -.389E+02   0.391E+02 0.390E+02 0.378E+02   0.174E+00 0.184E-01 0.653E+00   -.587E-04 0.158E-03 0.361E-03
   0.117E+03 -.109E+03 -.104E+03   -.118E+03 0.109E+03 0.104E+03   -.259E+00 -.165E-01 0.752E-02   -.176E-03 0.105E-02 0.210E-02
   0.373E+02 0.433E+02 -.372E+02   -.370E+02 -.429E+02 0.362E+02   -.201E+00 -.244E+00 0.782E+00   0.470E-04 0.308E-04 0.435E-03
   0.330E+02 -.422E+02 0.398E+02   -.324E+02 0.419E+02 -.396E+02   -.406E+00 0.241E+00 -.161E+00   0.182E-03 -.253E-03 -.323E-03
   0.391E+02 -.270E+02 0.370E+02   -.389E+02 0.265E+02 -.368E+02   -.188E+00 0.362E+00 -.510E-01   0.215E-03 0.482E-03 -.651E-03
   -.151E+01 -.293E+01 0.134E+02   0.148E+01 0.309E+01 -.132E+02   0.133E+00 -.128E+00 -.198E+00   -.497E-04 -.157E-04 -.376E-03
   -.207E+02 -.107E+01 -.177E+02   0.210E+02 0.763E+00 0.177E+02   -.168E+00 0.209E+00 -.877E-01   -.278E-03 0.107E-03 0.974E-03
   0.673E+01 0.170E+02 -.143E+02   -.653E+01 -.173E+02 0.145E+02   -.250E+00 0.220E+00 -.297E+00   -.328E-05 -.364E-03 0.858E-03
   -.445E+02 -.430E+02 -.436E+02   0.443E+02 0.427E+02 0.427E+02   0.227E+00 0.283E+00 0.762E+00   0.126E-03 0.485E-03 0.545E-03
   -.105E+03 0.107E+03 -.108E+03   0.106E+03 -.108E+03 0.109E+03   0.974E-02 -.466E-01 0.141E+00   0.617E-03 -.965E-03 0.134E-02
   0.450E+02 0.412E+02 -.489E+02   -.447E+02 -.409E+02 0.479E+02   -.339E+00 -.193E+00 0.826E+00   0.236E-03 -.773E-03 0.313E-03
   -.120E+02 -.177E+02 -.184E+01   0.118E+02 0.173E+02 0.165E+01   0.405E-01 0.228E+00 0.336E+00   -.250E-03 0.286E-03 -.474E-03
   -.112E+03 -.115E+03 0.106E+03   0.110E+03 0.114E+03 -.104E+03   0.116E+01 0.104E+01 -.668E+00   0.486E-03 0.117E-02 -.659E-03
   0.118E+03 0.103E+03 0.106E+03   -.117E+03 -.102E+03 -.106E+03   -.101E+01 -.945E+00 -.658E+00   -.794E-03 -.780E-03 -.103E-02
   0.184E+02 0.664E+01 0.566E+00   -.179E+02 -.648E+01 -.887E+00   -.292E+00 0.264E-02 0.341E+00   -.169E-03 -.287E-03 -.591E-03
   -.329E+00 -.157E+02 0.179E+02   0.481E+00 0.155E+02 -.175E+02   -.161E+00 0.233E+00 -.289E+00   -.603E-04 0.291E-03 -.358E-03
   0.440E+02 -.440E+02 0.434E+02   -.433E+02 0.433E+02 -.425E+02   -.589E+00 0.703E+00 -.648E+00   -.183E-03 0.414E-03 -.861E-03
   0.885E+01 0.301E+01 0.522E+01   -.866E+01 -.338E+01 -.516E+01   -.103E+00 0.261E+00 0.375E-01   -.332E-03 -.226E-04 -.444E-03
   -.193E+02 0.182E+02 -.441E+00   0.196E+02 -.185E+02 0.580E+00   -.297E+00 0.252E+00 -.160E+00   -.400E-03 -.355E-03 0.154E-03
   -.461E+02 0.384E+02 0.366E+02   0.460E+02 -.379E+02 -.366E+02   0.181E+00 -.394E+00 0.131E-01   -.198E-03 -.384E-03 -.654E-03
   -.381E+02 0.447E+02 0.397E+02   0.374E+02 -.445E+02 -.397E+02   0.486E+00 -.232E+00 -.901E-01   0.175E-03 -.355E-03 -.505E-03
   -.152E+02 0.613E+00 0.130E+02   0.152E+02 -.193E+00 -.128E+02   -.217E-01 -.305E+00 -.134E+00   -.191E-03 0.138E-03 -.574E-03
   -.391E+02 0.423E+02 0.476E+02   0.383E+02 -.418E+02 -.466E+02   0.542E+00 -.448E+00 -.754E+00   0.298E-03 -.292E-03 -.738E-03
   0.569E+01 0.123E+02 0.187E+02   -.604E+01 -.123E+02 -.185E+02   0.255E+00 0.113E-02 -.170E+00   0.498E-03 -.314E-03 -.199E-03
   -.620E+01 0.492E+01 0.225E+01   0.621E+01 -.495E+01 -.228E+01   0.804E-02 -.632E-01 0.107E+00   -.190E-03 0.504E-04 -.270E-03
   -.704E+01 0.277E+01 0.552E+01   0.739E+01 -.304E+01 -.573E+01   -.290E+00 0.204E+00 0.625E-01   0.815E-04 0.115E-03 0.460E-04
   -.435E+02 0.346E+02 0.153E+02   0.447E+02 -.351E+02 -.161E+02   -.801E+00 0.476E+00 0.605E+00   0.442E-04 -.308E-03 -.922E-04
   -.370E+02 -.540E+01 0.316E+02   0.380E+02 0.583E+01 -.323E+02   -.685E+00 -.480E+00 0.493E+00   0.151E-03 -.629E-04 -.559E-03
   0.293E+02 0.228E+02 0.603E+01   -.293E+02 -.229E+02 -.638E+01   -.157E-02 0.445E+00 0.369E+00   -.950E-04 -.338E-03 -.579E-04
   0.335E+01 0.215E+01 0.205E+01   -.374E+01 -.252E+01 -.214E+01   0.346E+00 0.208E+00 0.184E-01   -.897E-04 -.230E-05 -.136E-03
   -.243E+02 -.308E+02 0.132E+02   0.241E+02 0.314E+02 -.144E+02   0.113E-02 -.597E+00 0.119E+01   -.797E-04 0.299E-03 0.226E-04
   0.225E+02 0.132E+02 0.201E+02   -.219E+02 -.144E+02 -.198E+02   -.520E+00 0.100E+01 -.145E+00   -.178E-03 0.221E-03 -.504E-03
   -.344E+00 0.650E+01 0.258E+01   0.479E-01 -.634E+01 -.225E+01   0.271E+00 -.280E+00 -.295E+00   -.245E-03 -.571E-04 -.353E-03
   -.685E+01 -.491E+01 0.108E+02   0.675E+01 0.558E+01 -.114E+02   0.142E+00 -.738E+00 0.492E+00   -.129E-03 0.221E-03 -.258E-03
   -.317E+01 -.364E+01 -.179E+01   0.360E+01 0.392E+01 0.210E+01   -.389E+00 -.166E+00 -.413E+00   -.184E-03 -.637E-04 0.107E-03
   -.294E+01 0.322E+01 -.489E+01   0.252E+01 -.272E+01 0.515E+01   0.348E+00 -.510E+00 -.252E+00   -.242E-04 -.199E-04 0.159E-03
   -.370E+02 -.133E+02 -.355E+02   0.377E+02 0.143E+02 0.356E+02   -.725E+00 -.829E+00 -.255E-02   0.847E-04 0.801E-04 0.527E-03
   0.146E+01 0.414E+01 0.450E+01   -.141E+01 -.439E+01 -.474E+01   -.787E-01 0.340E+00 0.171E+00   0.118E-04 -.319E-03 0.344E-04
   0.361E+02 -.309E+02 0.274E+01   -.368E+02 0.313E+02 -.248E+01   0.649E+00 -.323E+00 -.203E+00   0.127E-03 0.902E-04 0.617E-04
   0.687E+01 0.264E+02 0.326E+02   -.725E+01 -.267E+02 -.336E+02   0.326E+00 0.300E+00 0.749E+00   0.244E-03 -.313E-03 -.359E-03
   0.318E+01 0.439E+01 0.548E+01   -.283E+01 -.511E+01 -.525E+01   -.251E+00 0.645E+00 -.148E+00   -.534E-04 -.184E-03 -.152E-03
   -.562E+01 -.213E+01 0.194E+01   0.646E+01 0.190E+01 -.126E+01   -.771E+00 0.436E-01 -.463E+00   0.112E-03 0.213E-03 -.392E-03
   -.344E+01 0.750E+00 -.222E+01   0.396E+01 -.914E+00 0.333E+01   -.372E+00 0.160E+00 -.103E+01   0.533E-04 -.160E-04 -.257E-03
   0.535E+01 0.130E+02 -.149E+01   -.522E+01 -.135E+02 0.169E+01   -.107E+00 0.335E+00 -.184E+00   0.159E-04 0.699E-04 0.209E-04
   0.266E+01 -.275E+01 -.158E+00   -.305E+01 0.314E+01 0.318E+00   0.249E+00 -.337E+00 -.105E+00   -.153E-03 0.348E-04 0.170E-04
   -.442E+01 -.105E+02 0.364E+01   0.410E+01 0.109E+02 -.389E+01   0.208E+00 -.415E+00 0.251E+00   0.349E-04 0.110E-03 -.137E-03
   0.391E+02 0.824E+01 -.380E+02   -.401E+02 -.865E+01 0.386E+02   0.870E+00 0.352E+00 -.531E+00   0.226E-03 0.351E-03 0.296E-03
   -.680E+01 0.598E+01 -.690E+01   0.703E+01 -.578E+01 0.689E+01   -.151E+00 -.256E+00 -.119E-01   -.178E-03 -.285E-04 0.359E-03
   0.871E+00 0.697E+00 -.338E+01   -.193E+01 -.461E+00 0.275E+01   0.880E+00 -.147E+00 0.568E+00   -.366E-05 -.507E-04 0.304E-03
   -.672E+01 -.257E+02 0.297E+02   0.759E+01 0.257E+02 -.304E+02   -.830E+00 -.588E-01 0.508E+00   -.440E-04 0.220E-03 -.214E-03
   0.766E+01 0.132E+01 -.127E+01   -.829E+01 -.147E+01 0.157E+01   0.476E+00 0.674E-01 -.224E+00   0.266E-03 0.395E-04 0.249E-04
   0.851E+01 -.407E+01 -.385E+01   -.877E+01 0.356E+01 0.447E+01   0.238E+00 0.397E+00 -.624E+00   0.563E-04 0.259E-04 -.232E-04
   0.145E+02 0.415E+02 -.386E+02   -.154E+02 -.424E+02 0.388E+02   0.700E+00 0.777E+00 -.273E+00   0.138E-03 -.138E-03 0.538E-03
   0.129E+02 0.181E-01 -.914E+01   -.136E+02 -.264E+00 0.926E+01   0.519E+00 0.143E+00 -.203E+00   0.181E-03 -.132E-03 0.158E-03
   0.953E+00 -.684E+01 -.102E+02   -.103E+01 0.660E+01 0.105E+02   0.156E+00 0.175E+00 -.123E+00   -.110E-03 -.837E-05 0.166E-03
   -.789E+01 -.402E+02 -.366E+02   0.831E+01 0.412E+02 0.367E+02   -.227E+00 -.827E+00 -.577E-01   -.229E-03 -.897E-04 0.214E-03
   0.159E+02 -.177E+02 -.189E+02   -.151E+02 0.173E+02 0.184E+02   -.763E+00 0.290E+00 0.542E+00   0.112E-03 0.211E-04 0.235E-03
   0.665E+00 0.499E+01 -.142E+02   -.107E+01 -.559E+01 0.136E+02   0.371E+00 0.406E+00 0.598E+00   -.830E-05 0.210E-03 0.408E-03
   0.253E+01 -.151E+02 -.469E+01   -.303E+01 0.150E+02 0.528E+01   0.539E+00 0.389E-01 -.378E+00   0.159E-03 0.174E-03 -.451E-04
   -.227E+02 -.147E+02 -.204E+02   0.236E+02 0.146E+02 0.209E+02   -.644E+00 0.226E+00 -.334E+00   -.170E-03 0.168E-05 0.215E-03
   -.335E+00 0.290E+00 -.843E+02   0.515E+00 -.179E+00 0.854E+02   -.204E+00 -.774E-01 -.914E+00   -.893E-04 0.243E-03 0.576E-03
   0.128E+02 0.169E+02 -.104E+02   -.124E+02 -.169E+02 0.983E+01   -.416E+00 -.124E+00 0.539E+00   0.903E-04 -.385E-04 0.258E-03
   -.466E+01 0.488E+01 -.268E+01   0.497E+01 -.545E+01 0.279E+01   -.374E+00 0.466E+00 -.120E+00   -.118E-03 0.436E-04 0.286E-03
   -.130E+02 -.760E+02 0.200E+02   0.139E+02 0.762E+02 -.211E+02   -.928E+00 -.195E+00 0.935E+00   -.871E-04 0.525E-03 0.232E-03
   0.773E+02 0.892E+01 0.256E+02   -.774E+02 -.903E+01 -.271E+02   0.108E+00 0.149E+00 0.116E+01   -.536E-03 0.140E-03 0.470E-05
   -.489E+01 0.197E+02 0.536E+01   0.518E+01 -.204E+02 -.568E+01   -.275E+00 0.528E+00 0.231E+00   -.181E-03 -.115E-03 -.745E-04
   0.132E+02 -.141E+02 0.206E+02   -.129E+02 0.142E+02 -.211E+02   -.205E+00 -.150E+00 0.369E+00   0.364E-05 0.207E-04 -.212E-03
   0.108E+01 0.307E+01 0.167E+02   -.143E+01 -.357E+01 -.172E+02   0.343E+00 0.500E+00 0.436E+00   -.106E-03 -.202E-04 -.439E-03
   -.330E+00 0.234E+01 -.345E+01   0.181E+00 -.270E+01 0.421E+01   0.686E-01 0.230E+00 -.581E+00   -.804E-06 -.175E-04 -.689E-04
   -.172E+02 0.171E+02 -.164E+02   0.168E+02 -.167E+02 0.158E+02   0.297E+00 -.312E+00 0.355E+00   -.150E-04 -.228E-03 0.511E-03
   -.208E+01 -.550E+01 -.197E+02   0.237E+01 0.588E+01 0.199E+02   -.248E+00 -.153E+00 -.177E+00   0.895E-04 -.233E-03 0.189E-03
   -.650E+02 -.181E+02 0.182E+02   0.641E+02 0.195E+02 -.192E+02   0.661E+00 -.122E+01 0.752E+00   0.400E-03 0.211E-04 -.408E-05
   0.193E+02 0.647E+02 0.246E+02   -.206E+02 -.640E+02 -.261E+02   0.112E+01 -.426E+00 0.111E+01   0.172E-04 -.590E-03 0.615E-04
   0.139E+02 -.999E+01 0.162E+01   -.137E+02 0.113E+02 -.187E+01   -.153E+00 -.114E+01 0.273E+00   0.145E-03 -.396E-03 -.323E-04
   -.199E+01 0.278E+01 -.533E+01   0.245E+00 -.496E+01 0.770E+01   0.163E+01 0.178E+01 -.201E+01   0.102E-04 0.315E-03 -.419E-03
   0.695E+01 -.318E+01 0.616E+02   -.742E+01 0.360E+01 -.601E+02   0.451E+00 -.398E+00 -.123E+01   -.376E-04 0.147E-03 -.822E-03
   0.514E+01 -.557E+01 0.279E+01   -.391E+01 0.759E+01 -.134E+01   -.106E+01 -.166E+01 -.127E+01   -.355E-04 -.175E-03 -.378E-03
   -.352E+00 -.220E+01 -.165E+01   0.462E+00 0.212E+01 0.187E+01   -.118E+00 0.116E+00 -.646E-01   -.882E-04 -.157E-04 -.265E-03
   0.676E+00 -.165E+02 -.249E+01   -.732E+00 0.166E+02 0.263E+01   0.458E-01 -.168E+00 -.195E+00   -.252E-06 0.655E-04 -.992E-04
   0.168E+02 -.848E+00 -.232E+01   -.170E+02 0.894E+00 0.227E+01   0.297E+00 -.582E-01 0.985E-01   -.145E-04 0.154E-03 -.767E-04
   -.429E+01 0.165E+01 0.622E+00   0.465E+01 -.147E+01 -.782E+00   -.358E+00 -.136E+00 0.148E+00   -.286E-03 -.756E-04 0.558E-04
   -.211E+02 0.290E+01 0.708E-01   0.216E+02 -.296E+01 0.758E-01   -.385E+00 0.115E+00 -.200E+00   -.471E-04 -.300E-04 -.285E-04
   -.121E+02 0.192E+02 0.161E+02   0.115E+02 -.198E+02 -.161E+02   0.596E+00 0.455E+00 -.826E-01   -.320E-05 -.713E-04 -.394E-03
   0.195E+01 0.729E+00 0.142E+02   -.194E+01 -.620E+00 -.141E+02   -.338E-01 -.171E+00 -.114E+00   0.158E-03 0.553E-05 -.228E-03
   -.171E+02 0.529E+01 -.417E+01   0.174E+02 -.607E+01 0.449E+01   -.245E+00 0.659E+00 -.279E+00   0.378E-05 -.112E-03 0.468E-05
   0.114E+01 0.176E+02 0.469E+01   -.115E+01 -.177E+02 -.545E+01   0.103E+00 0.128E+00 0.495E+00   0.261E-03 -.268E-04 0.133E-03
   -.133E+01 -.301E+01 0.135E+01   0.162E+01 0.319E+01 -.142E+01   -.279E+00 -.155E+00 0.104E+00   0.453E-04 -.102E-03 -.589E-06
   -.328E+01 0.822E+01 -.370E+01   0.334E+01 -.922E+01 0.412E+01   -.567E-01 0.853E+00 -.395E+00   0.495E-04 0.139E-03 0.179E-04
 -----------------------------------------------------------------------------------------------
   0.430E+00 -.167E+01 0.408E+01   0.111E-12 0.371E-12 0.425E-12   -.379E+00 0.120E+01 -.207E+01   0.292E-04 -.262E-03 0.278E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37966      0.01805     -0.01143        -0.128337      0.092177     -0.092334
      8.04388      2.72603     -0.04177         0.131021      0.183121     -0.059033
      8.06941      0.03037      2.63351         0.039521      0.004458      0.193901
      0.01642      0.05219     10.70285         0.074730     -0.008935      0.029054
      2.69373      2.70922      0.00345        -0.080163      0.060781     -0.207837
      5.37788      5.41327      0.00627        -0.040287     -0.173848     -0.041991
      8.07052      8.10552     10.70893         0.112299     -0.115291      0.127197
      2.70366      0.00707      2.67602        -0.142876      0.001329     -0.172331
      5.44154      2.63543      2.60814        -0.099788      0.007924     -0.154446
      8.06282      5.40309      2.65084         0.010451      0.055948      0.037122
      5.36716      0.01111      5.35981         0.132812      0.098161     -0.067007
      8.04181      2.71931      5.32580        -0.018705     -0.055682      0.090140
      8.04786      0.05550      8.00866         0.141667     -0.000864     -0.091533
      0.00150      5.41682     -0.00515         0.078853     -0.043142     -0.077714
      2.71095      8.08346      0.02583        -0.129594     -0.011683     -0.090663
      0.00603      2.71824      2.63121         0.103747     -0.018408      0.049337
      2.64883      5.42344      2.63691        -0.172982      0.106452     -0.064793
      5.40263      8.04671      2.67814        -0.118630      0.047375     -0.013599
     -0.00594      0.04238      5.30795        -0.141082     -0.074948      0.255035
      2.60315      2.61627      5.41625        -0.205045      0.055475      0.223771
      5.46652      5.45575      5.44699        -0.015753      0.131957      0.096920
      8.06270      8.08873      5.33178         0.144859      0.166076      0.123801
      2.69441      0.02928      8.06782        -0.055467      0.072431     -0.020483
      5.36923      2.70512      8.02438        -0.040780      0.108724      0.078552
      8.06293      5.41183      8.05119         0.056579     -0.035279      0.117553
      0.01551      8.08991      2.68937        -0.074207     -0.036855     -0.073564
     -0.00417      5.41136      5.37453         0.120446      0.028006      0.001842
      2.68374      8.06225      5.39345        -0.022540     -0.059265     -0.042965
     -0.01616      2.74752      8.04021         0.035344      0.030704      0.024458
      2.67246      5.41961      8.06445        -0.141842     -0.060979      0.057703
      5.37276      8.09557      8.07475        -0.016209      0.017860     -0.056025
      0.01067      8.11986      8.03213         0.024516     -0.114500      0.117889
      9.40125      4.08581      4.02651         0.021888     -0.042630     -0.129478
      1.26794      6.76480      4.09927         0.222165      0.098708     -0.149073
      1.29968      4.08661      6.75704         0.163783     -0.121173     -0.141325
      6.74037      6.68383      4.00968         0.023946      0.462052      0.080746
      9.39257      9.46349      3.99805         0.012558     -0.137946     -0.068032
      1.35339      1.33299      3.98090        -0.197914     -0.087256      0.123948
      6.72488      4.06622      6.72657         0.023313      0.014352      0.090355
      9.40590      6.77813      6.69690         0.019024     -0.165232     -0.010548
      1.34324      9.46353      6.70899         0.057738     -0.177972     -0.025675
      9.37415      4.06258      9.39666        -0.004954      0.099548     -0.157496
      1.35665      6.77706      9.39067        -0.026592     -0.079139     -0.019347
      1.30932      3.99400      1.28468        -0.142646      0.045162      0.086184
      4.03153      9.36523      4.03174        -0.035704      0.136540     -0.037340
      6.77503      1.27604      4.02897         0.033644      0.016498      0.044776
      4.05255      6.73730      6.81716         0.008686      0.100485     -0.164250
      6.69612      9.42815      6.68307         0.059504      0.027911      0.054916
      9.37182      1.41639      6.61581        -0.036102     -0.178789      0.151217
      4.00272      4.05951      9.29961         0.094988      0.026634     -0.086840
      6.71507      6.77548      9.38677         0.007450     -0.108244     -0.000626
      9.41632      9.44282      9.34858        -0.106956      0.005549      0.041116
      1.36936      1.41071      9.35842        -0.083527     -0.098115      0.041225
      6.78416      4.10072      1.27885         0.021306      0.006061      0.023547
      9.38169      6.77801      1.33762         0.065415     -0.093898     -0.027219
      1.38841      9.41445      1.35501        -0.052281      0.075531      0.012592
      4.00775      1.35031      6.75312        -0.077666     -0.064098     -0.068005
      4.05567      9.43540      9.38154        -0.082339     -0.070370      0.048380
      6.71709      1.39522      9.34503         0.012482     -0.056650     -0.093692
      4.09217      6.77786      1.35255        -0.016102      0.005008     -0.084337
      6.74522      9.41995      1.33663        -0.072617     -0.077911     -0.113192
      9.38290      1.41053      1.25496         0.115124     -0.036868      0.154152
      3.95990      1.27323      1.29404         0.161981      0.043539      0.067587
      6.74007      1.34305      1.25435        -0.014456     -0.067942      0.118457
      9.40816      4.09874      1.33449         0.022475     -0.138526      0.100962
      9.40508      1.41413      3.92702         0.125965     -0.059588      0.152850
      1.31219      1.34045      1.31410         0.114137      0.099910      0.119930
      4.04813      4.03522      1.32108        -0.048768      0.030648     -0.016540
      6.73943      6.76353      1.32782        -0.071400     -0.098387      0.032122
      9.44259      9.45387      1.31158        -0.125046     -0.034668     -0.035788
      4.01705      1.44619      4.07924        -0.120351     -0.006648     -0.026267
      6.59986      4.04639      4.07024         0.043663      0.083429     -0.082593
      9.38073      6.77030      4.01942        -0.024287     -0.070812     -0.050497
      6.68511      1.38858      6.68449        -0.003695     -0.067355     -0.041559
      9.36907      4.08095      6.70153         0.051434      0.078366      0.013235
      9.40727      1.38858      9.30662        -0.067903     -0.099086      0.103013
      1.32076      6.75105      1.33996        -0.023772      0.099412     -0.136680
      4.06891      9.37714      1.34680         0.008728      0.212843      0.039219
      1.47285      3.99339      4.07890        -0.134713     -0.050405     -0.059692
      4.05544      6.55848      4.14184         0.042491      0.252293     -0.161579
      6.70526      9.37378      4.00307         0.035814     -0.025200      0.060389
      1.30141      1.39570      6.67984         0.126012     -0.134623      0.058445
      4.01418      4.04061      6.42413         0.048703     -0.026621      0.083225
      6.73718      6.74913      6.71328         0.012745      0.120518     -0.010570
      9.38988      9.44685      6.65531        -0.020380      0.058256      0.145516
      4.05419      1.38911      9.39827        -0.000066     -0.099292     -0.082167
      6.67133      4.07828      9.35633         0.149300     -0.016699      0.072208
      9.40470      6.75124      9.37464        -0.049397      0.027421      0.016052
      1.35023      9.40180      4.04012         0.063472      0.086355     -0.073170
      1.35662      6.77034      6.74019         0.058199     -0.056640     -0.130629
      4.02517      9.41519      6.70235        -0.028447     -0.074845      0.027487
      1.32872      4.09574      9.38890        -0.000198     -0.024401     -0.000517
      4.02001      6.74472      9.45606         0.122637     -0.015060     -0.194484
      6.73844      9.44447      9.36622        -0.033741      0.007710      0.054459
      1.36807      9.45323      9.39979        -0.011314     -0.016934     -0.037063
 -----------------------------------------------------------------------------------
    total drift:                               -0.001494     -0.100206     -0.045248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1020.98311329 eV

  energy  without entropy=    -1020.98311329  energy(sigma->0) =    -1020.98311329

 d Force = 0.2090364E+00[ 0.103E+00, 0.315E+00]  d Energy = 0.2086963E+00 0.340E-03
 d Force = 0.6568334E-01[-0.222E+01, 0.235E+01]  d Ewald  = 0.6253899E-01 0.314E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9959: real time      3.9977


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.208696  1 .order   -0.209036   -0.314734   -0.103338
  (g-gl).g = 0.309E+00      g.g   = 0.315E+00  gl.gl    = 0.675E+00
 g(Force)  = 0.315E+00   g(Stress)= 0.000E+00 ortho     = 0.195E-02
 gamma     =   0.45727
 trial     =   0.99653
 opt step  =   1.48367  (harmonic =   1.48367) maximal distance =0.04391545
 next E    = -1021.008711   (d E  =  -0.23429)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0275: real time      0.0671
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64517.12 KBytes
  max/ min on nodes  :       4816.19       3673.62

    ORTHCH:  cpu time      0.2133: real time      0.2133
     LOOP+:  cpu time    570.3328: real time    570.9430


--------------------------------------- Ionic step       22  -------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2662: real time      0.2662
    SETDIJ:  cpu time      3.6996: real time      3.7017
     EDDAV:  cpu time     25.9523: real time     25.9695
       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     29.9977: real time     30.0169

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.4679535E+00  (-0.2901336E+01)
 number of electron     762.0000061 magnetization       0.0000000
 augmentation part      -16.2774687 magnetization       0.0021503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.21673030
  -Hartree energ DENC   =    -10741.75824860
  -exchange      EXHF   =      2069.56258724
  -V(xc)+E(xc)   XCENC  =      1528.32400043
  PAW double counting   =     61040.96135641   -60433.02516279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.47591963
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.51515924 eV

  energy without entropy =    -1020.51515924  energy(sigma->0) =    -1020.51515924
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2901: real time      0.2950
    SETDIJ:  cpu time      3.7220: real time      3.7238
     EDDAV:  cpu time     27.5508: real time     27.5690
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0814: real time      0.0814
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6466: real time     31.6713

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.4602678E+00  (-0.2066577E+00)
 number of electron     762.0000069 magnetization       0.0000000
 augmentation part      -16.2626508 magnetization       0.0024631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.21673030
  -Hartree energ DENC   =    -10740.80143931
  -exchange      EXHF   =      2069.53768898
  -V(xc)+E(xc)   XCENC  =      1528.28761392
  PAW double counting   =     61044.87835483   -60436.91025835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.86361480
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.97542703 eV

  energy without entropy =    -1020.97542703  energy(sigma->0) =    -1020.97542703
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2948
    SETDIJ:  cpu time      3.7198: real time      3.7218
     EDDAV:  cpu time     27.8111: real time     27.8301
       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     31.8907: real time     31.9259

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.3364115E-01  (-0.1866986E-01)
 number of electron     762.0000073 magnetization       0.0000000
 augmentation part      -16.2558787 magnetization       0.0023690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.21673030
  -Hartree energ DENC   =    -10741.44297863
  -exchange      EXHF   =      2069.70566682
  -V(xc)+E(xc)   XCENC  =      1528.31743616
  PAW double counting   =     61042.06554957   -60434.10176124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.44920856
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00906818 eV

  energy without entropy =    -1021.00906818  energy(sigma->0) =    -1021.00906818
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2943
    SETDIJ:  cpu time      3.7207: real time      3.7224
     EDDAV:  cpu time     28.1256: real time     28.1423
       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     32.2039: real time     32.2384

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.1614095E-02  (-0.3873307E-02)
 number of electron     762.0000075 magnetization       0.0000000
 augmentation part      -16.2568974 magnetization       0.0025483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.21673030
  -Hartree energ DENC   =    -10741.80542472
  -exchange      EXHF   =      2069.66118979
  -V(xc)+E(xc)   XCENC  =      1528.32794212
  PAW double counting   =     61039.10584387   -60431.16088575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.03234709
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00745409 eV

  energy without entropy =    -1021.00745409  energy(sigma->0) =    -1021.00745409
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2950
    SETDIJ:  cpu time      3.7198: real time      3.7215
     EDDAV:  cpu time     27.8445: real time     27.8650
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0761: real time      0.0761
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.9231: real time     31.9598

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5466364E-03  (-0.1554985E-02)
 number of electron     762.0000077 magnetization       0.0000000
 augmentation part      -16.2577486 magnetization       0.0027267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.21673030
  -Hartree energ DENC   =    -10741.89455653
  -exchange      EXHF   =      2069.64309727
  -V(xc)+E(xc)   XCENC  =      1528.32881704
  PAW double counting   =     61037.32303538   -60429.39150861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.91311295
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00800072 eV

  energy without entropy =    -1021.00800072  energy(sigma->0) =    -1021.00800072
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2948
    SETDIJ:  cpu time      3.7225: real time      3.7244
     EDDAV:  cpu time     28.1391: real time     28.1598
       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     32.2360: real time     32.2588

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.1335241E-03  (-0.5610144E-03)
 number of electron     762.0000078 magnetization       0.0000000
 augmentation part      -16.2571585 magnetization       0.0028058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.21673030
  -Hartree energ DENC   =    -10741.95130025
  -exchange      EXHF   =      2069.65211621
  -V(xc)+E(xc)   XCENC  =      1528.33108172
  PAW double counting   =     61036.01736962   -60428.09266084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.86096840
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00813425 eV

  energy without entropy =    -1021.00813425  energy(sigma->0) =    -1021.00813425
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2941
    SETDIJ:  cpu time      3.7208: real time      3.7229
     EDDAV:  cpu time     28.0233: real time     28.0422
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0830: real time      0.0830
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1089: real time     32.1446

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.1472505E-03  (-0.2086609E-03)
 number of electron     762.0000078 magnetization       0.0000000
 augmentation part      -16.2572828 magnetization       0.0029282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.21673030
  -Hartree energ DENC   =    -10741.94747180
  -exchange      EXHF   =      2069.64218155
  -V(xc)+E(xc)   XCENC  =      1528.32982019
  PAW double counting   =     61035.25920282   -60427.34065204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.84758991
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00828150 eV

  energy without entropy =    -1021.00828150  energy(sigma->0) =    -1021.00828150
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2943
    SETDIJ:  cpu time      3.7187: real time      3.7200
     EDDAV:  cpu time     28.2071: real time     28.2262
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2854: real time     32.3189

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.4698291E-04  (-0.8079821E-04)
 number of electron     762.0000079 magnetization       0.0000000
 augmentation part      -16.2571819 magnetization       0.0029882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.21673030
  -Hartree energ DENC   =    -10741.96858359
  -exchange      EXHF   =      2069.64931721
  -V(xc)+E(xc)   XCENC  =      1528.33100471
  PAW double counting   =     61034.73304885   -60426.81749116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.83185220
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00832848 eV

  energy without entropy =    -1021.00832848  energy(sigma->0) =    -1021.00832848
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2957
    SETDIJ:  cpu time      3.7290: real time      3.7309
     EDDAV:  cpu time     28.2162: real time     28.2364
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.3036: real time     32.3426

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.2441497E-04  (-0.3397389E-04)
 number of electron     762.0000079 magnetization       0.0000000
 augmentation part      -16.2573305 magnetization       0.0030276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.21673030
  -Hartree energ DENC   =    -10741.96169049
  -exchange      EXHF   =      2069.64308163
  -V(xc)+E(xc)   XCENC  =      1528.33036522
  PAW double counting   =     61034.40310496   -60426.48955762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.82988429
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00835289 eV

  energy without entropy =    -1021.00835289  energy(sigma->0) =    -1021.00835289
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2939
    SETDIJ:  cpu time      3.7231: real time      3.7249
     EDDAV:  cpu time     28.1982: real time     28.2169
       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     32.2802: real time     32.3143

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.8999105E-05  (-0.1428491E-04)
 number of electron     762.0000079 magnetization       0.0000000
 augmentation part      -16.2570931 magnetization       0.0030281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.21673030
  -Hartree energ DENC   =    -10741.97088108
  -exchange      EXHF   =      2069.64777434
  -V(xc)+E(xc)   XCENC  =      1528.33118132
  PAW double counting   =     61034.20251408   -60426.28981512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.82536312
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00836189 eV

  energy without entropy =    -1021.00836189  energy(sigma->0) =    -1021.00836189
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2948: real time      0.2955
    SETDIJ:  cpu time      3.7123: real time      3.7138
     EDDAV:  cpu time     27.3522: real time     27.3718
       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     31.4385: real time     31.4603

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.4606265E-05  (-0.6179265E-05)
 number of electron     762.0000079 magnetization       0.0000000
 augmentation part      -16.2572013 magnetization       0.0030237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.21673030
  -Hartree energ DENC   =    -10741.96360578
  -exchange      EXHF   =      2069.64333420
  -V(xc)+E(xc)   XCENC  =      1528.33061763
  PAW double counting   =     61034.06681079   -60426.15525846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.82649258
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00836650 eV

  energy without entropy =    -1021.00836650  energy(sigma->0) =    -1021.00836650
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2942
    SETDIJ:  cpu time      3.7086: real time      3.7108
     EDDAV:  cpu time     26.6135: real time     26.6314
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.6817: real time     30.7148

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.2053748E-05  (-0.2805374E-05)
 number of electron     762.0000079 magnetization       0.0000000
 augmentation part      -16.2571215 magnetization       0.0030247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.21673030
  -Hartree energ DENC   =    -10741.96507067
  -exchange      EXHF   =      2069.64587787
  -V(xc)+E(xc)   XCENC  =      1528.33083139
  PAW double counting   =     61034.00943633   -60426.09840164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.82726953
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00836855 eV

  energy without entropy =    -1021.00836855  energy(sigma->0) =    -1021.00836855
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2949: real time      0.2954
    SETDIJ:  cpu time      3.7159: real time      3.7173
     EDDAV:  cpu time     26.5219: real time     26.5397
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0761: real time      0.0761
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6108: real time     30.6307

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.1369484E-05  (-0.1478414E-05)
 number of electron     762.0000079 magnetization       0.0000000
 augmentation part      -16.2570013 magnetization       0.0030341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.21673030
  -Hartree energ DENC   =    -10741.96848841
  -exchange      EXHF   =      2069.64611039
  -V(xc)+E(xc)   XCENC  =      1528.33100544
  PAW double counting   =     61033.95412801   -60426.04349907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.82385398
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00836992 eV

  energy without entropy =    -1021.00836992  energy(sigma->0) =    -1021.00836992
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2819: real time      0.2952
    SETDIJ:  cpu time      3.7165: real time      3.7185
     EDDAV:  cpu time     25.7074: real time     25.7251
       DOS:  cpu time      0.0014: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     29.7071: real time     29.7401

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.8181978E-06  (-0.7354113E-06)
 number of electron     762.0000079 magnetization       0.0000000
 augmentation part      -16.2570013 magnetization       0.0030341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.21673030
  -Hartree energ DENC   =    -10741.96966585
  -exchange      EXHF   =      2069.64565237
  -V(xc)+E(xc)   XCENC  =      1528.33104166
  PAW double counting   =     61033.93317131   -60426.02310656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.82169136
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00837074 eV

  energy without entropy =    -1021.00837074  energy(sigma->0) =    -1021.00837074
  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 -73.6313       2 -73.5844       3 -73.6135       4 -73.6369       5 -73.6208
       6 -73.6562       7 -73.6941       8 -73.6970       9 -69.8658      10 -73.6678
      11 -73.7740      12 -73.7038      13 -73.7191      14 -73.5376      15 -73.5709
      16 -73.6598      17 -69.8679      18 -73.6676      19 -73.6972      20 -73.5505
      21 -73.4825      22 -73.6846      23 -73.6887      24 -73.6921      25 -73.6633
      26 -73.6169      27 -73.7040      28 -73.7749      29 -73.5961      30 -73.6057
      31 -73.7162      32 -73.6374      33 -61.2878      34 -61.1802      35 -61.2263
      36 -61.3962      37 -61.3392      38 -61.3837      39 -61.3202      40 -61.2499
      41 -61.2347      42 -61.2628      43 -61.0722      44 -61.1136      45 -61.3452
      46 -61.1467      47 -61.2980      48 -61.3042      49 -61.2165      50 -61.2421
      51 -61.2812      52 -61.2816      53 -61.2338      54 -61.1484      55 -61.1802
      56 -61.2130      57 -61.3712      58 -61.4271      59 -61.2549      60 -61.1632
      61 -61.3068      62 -61.2389      63 -61.1489      64 -61.3413      65 -61.1671
      66 -61.2625      67 -61.1923      68 -61.0121      69 -61.2777      70 -61.2902
      71 -61.2246      72 -61.1964      73 -61.2535      74 -61.3248      75 -61.2263
      76 -61.2672      77 -61.1921      78 -61.2480      79 -61.1516      80 -61.1500
      81 -61.2453      82 -61.4573      83 -61.2450      84 -61.5083      85 -61.2500
      86 -61.2362      87 -61.1942      88 -61.2248      89 -61.3048      90 -61.2819
      91 -61.3322      92 -61.1129      93 -61.2233      94 -61.3766      95 -61.2449



 E-fermi :   7.9449     XC(G=0):  -9.3672     alpha+bet :-16.8580

 Fermi energy:         7.9448528351

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5354      1.00000
      2     -30.4031      1.00000
      3     -30.3957      1.00000
      4     -30.3903      1.00000
      5     -30.3786      1.00000
      6     -30.3716      1.00000
      7     -30.3539      1.00000
      8     -30.3331      1.00000
      9     -30.3222      1.00000
     10     -30.3187      1.00000
     11     -30.3111      1.00000
     12     -30.3016      1.00000
     13     -30.2954      1.00000
     14     -30.2919      1.00000
     15     -30.2844      1.00000
     16     -30.2774      1.00000
     17     -30.2709      1.00000
     18     -30.2639      1.00000
     19     -30.2554      1.00000
     20     -30.2464      1.00000
     21     -30.2392      1.00000
     22     -30.2298      1.00000
     23     -30.2198      1.00000
     24     -30.2084      1.00000
     25     -30.2047      1.00000
     26     -30.1936      1.00000
     27     -30.1803      1.00000
     28     -30.1679      1.00000
     29     -30.1647      1.00000
     30     -30.1289      1.00000
     31     -28.3771      1.00000
     32     -27.9380      1.00000
     33     -16.0952      1.00000
     34     -16.0562      1.00000
     35     -16.0466      1.00000
     36     -15.7670      1.00000
     37     -15.7046      1.00000
     38     -15.6992      1.00000
     39     -15.6874      1.00000
     40     -15.4263      1.00000
     41     -15.3566      1.00000
     42     -15.3401      1.00000
     43     -15.2929      1.00000
     44     -15.2715      1.00000
     45     -15.2537      1.00000
     46     -15.2337      1.00000
     47     -15.2265      1.00000
     48     -15.2164      1.00000
     49     -15.2083      1.00000
     50     -15.1919      1.00000
     51     -15.1886      1.00000
     52     -15.1811      1.00000
     53     -15.1658      1.00000
     54     -15.1596      1.00000
     55     -15.1522      1.00000
     56     -15.1427      1.00000
     57     -15.1338      1.00000
     58     -15.1180      1.00000
     59     -15.1168      1.00000
     60     -15.0982      1.00000
     61     -15.0780      1.00000
     62     -15.0689      1.00000
     63     -15.0459      1.00000
     64     -15.0060      1.00000
     65     -14.9958      1.00000
     66     -14.9520      1.00000
     67     -14.9020      1.00000
     68     -14.8594      1.00000
     69     -14.5960      1.00000
     70     -14.4404      1.00000
     71     -14.4324      1.00000
     72     -14.4219      1.00000
     73     -14.4055      1.00000
     74     -14.3525      1.00000
     75     -14.3507      1.00000
     76     -14.3015      1.00000
     77     -14.2823      1.00000
     78     -14.2652      1.00000
     79     -14.2566      1.00000
     80     -14.2415      1.00000
     81     -13.8426      1.00000
     82     -13.2826      1.00000
     83     -13.1959      1.00000
     84     -13.1838      1.00000
     85     -13.1777      1.00000
     86     -13.1660      1.00000
     87     -13.1343      1.00000
     88     -13.1311      1.00000
     89     -12.9960      1.00000
     90     -12.8027      1.00000
     91     -12.7923      1.00000
     92     -12.7625      1.00000
     93     -12.7569      1.00000
     94     -12.7304      1.00000
     95     -12.3766      1.00000
     96     -12.0760      1.00000
     97     -12.0579      1.00000
     98     -12.0550      1.00000
     99     -12.0401      1.00000
    100     -12.0385      1.00000
    101     -12.0164      1.00000
    102     -11.9883      1.00000
    103     -11.9792      1.00000
    104     -11.9463      1.00000
    105     -11.9361      1.00000
    106     -11.8880      1.00000
    107     -11.8727      1.00000
    108     -11.7106      1.00000
    109     -11.7022      1.00000
    110     -11.6964      1.00000
    111     -11.6862      1.00000
    112     -11.6768      1.00000
    113     -11.6704      1.00000
    114     -11.6666      1.00000
    115     -11.6613      1.00000
    116     -11.6539      1.00000
    117     -11.6482      1.00000
    118     -11.6363      1.00000
    119     -11.6327      1.00000
    120     -11.6270      1.00000
    121     -11.6225      1.00000
    122     -11.6157      1.00000
    123     -11.6100      1.00000
    124     -11.6087      1.00000
    125     -11.6044      1.00000
    126     -11.5979      1.00000
    127     -11.5911      1.00000
    128     -11.5907      1.00000
    129     -11.5768      1.00000
    130     -11.5744      1.00000
    131     -11.5613      1.00000
    132     -11.5464      1.00000
    133     -11.5445      1.00000
    134     -11.3936      1.00000
    135     -11.3826      1.00000
    136     -11.3469      1.00000
    137     -11.3255      1.00000
    138     -11.0489      1.00000
    139     -11.0025      1.00000
    140     -10.9539      1.00000
    141     -10.9247      1.00000
    142     -10.6706      1.00000
    143     -10.4001      1.00000
    144     -10.0849      1.00000
    145     -10.0604      1.00000
    146     -10.0442      1.00000
    147     -10.0307      1.00000
    148     -10.0212      1.00000
    149      -9.9766      1.00000
    150      -9.9492      1.00000
    151      -9.9452      1.00000
    152      -9.9356      1.00000
    153      -9.9054      1.00000
    154      -9.8476      1.00000
    155      -9.6599      1.00000
    156      -9.6171      1.00000
    157      -9.5755      1.00000
    158      -9.5627      1.00000
    159      -9.5532      1.00000
    160      -9.5331      1.00000
    161      -9.5249      1.00000
    162      -9.5044      1.00000
    163      -9.4874      1.00000
    164      -9.4526      1.00000
    165      -9.4339      1.00000
    166      -9.4265      1.00000
    167      -9.4127      1.00000
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    170      -9.3392      1.00000
    171      -9.2915      1.00000
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    173      -9.2635      1.00000
    174      -9.2513      1.00000
    175      -9.2280      1.00000
    176      -9.2227      1.00000
    177      -9.2162      1.00000
    178      -9.1552      1.00000
    179      -9.0259      1.00000
    180      -9.0018      1.00000
    181      -8.9904      1.00000
    182      -8.8697      1.00000
    183      -8.8589      1.00000
    184      -8.7714      1.00000
    185      -8.6013      1.00000
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    187      -8.4104      1.00000
    188      -8.3873      1.00000
    189      -7.7822      1.00000
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    192       0.2590      1.00000
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    194       0.2685      1.00000
    195       0.2695      1.00000
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    198       1.1564      1.00000
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    200       1.1898      1.00000
    201       1.2058      1.00000
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    216       1.3753      1.00000
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    276       2.7037      1.00000
    277       2.7156      1.00000
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    279       2.9542      1.00000
    280       2.9796      1.00000
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    282       3.0000      1.00000
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    288       3.1105      1.00000
    289       3.1254      1.00000
    290       3.1455      1.00000
    291       3.1531      1.00000
    292       3.1788      1.00000
    293       3.1878      1.00000
    294       3.2013      1.00000
    295       3.2290      1.00000
    296       3.2322      1.00000
    297       3.2456      1.00000
    298       3.2492      1.00000
    299       3.2694      1.00000
    300       3.2715      1.00000
    301       3.2828      1.00000
    302       3.2997      1.00000
    303       3.3053      1.00000
    304       3.3299      1.00000
    305       3.3342      1.00000
    306       3.3454      1.00000
    307       3.3556      1.00000
    308       3.3600      1.00000
    309       3.3697      1.00000
    310       3.3786      1.00000
    311       3.3892      1.00000
    312       3.3962      1.00000
    313       3.4440      1.00000
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    315       3.4587      1.00000
    316       3.4636      1.00000
    317       3.4757      1.00000
    318       3.5169      1.00000
    319       3.5227      1.00000
    320       3.5404      1.00000
    321       3.5454      1.00000
    322       3.5765      1.00000
    323       3.5952      1.00000
    324       3.6027      1.00000
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    327       3.6841      1.00000
    328       3.7024      1.00000
    329       3.7187      1.00000
    330       3.7357      1.00000
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    333       3.7871      1.00000
    334       3.8214      1.00000
    335       3.8374      1.00000
    336       3.8475      1.00000
    337       3.8508      1.00000
    338       3.8660      1.00000
    339       3.8740      1.00000
    340       3.8798      1.00000
    341       3.8930      1.00000
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    344       3.9155      1.00000
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    346       3.9311      1.00000
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    349       3.9594      1.00000
    350       3.9750      1.00000
    351       4.0054      1.00000
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    354       4.0926      1.00000
    355       4.1049      1.00000
    356       4.1090      1.00000
    357       4.3064      1.00000
    358       4.3618      1.00000
    359       4.3906      1.00000
    360       4.4014      1.00000
    361       4.4053      1.00000
    362       4.4218      1.00000
    363       4.4407      1.00000
    364       4.4524      1.00000
    365       4.4618      1.00000
    366       4.4677      1.00000
    367       4.4738      1.00000
    368       4.4924      1.00000
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    381       7.6984      1.00000
    382       8.4606      0.00000
    383       8.4674      0.00000
    384       8.4747      0.00000
    385       8.4903      0.00000
    386       8.5425      0.00000
    387       8.5567      0.00000
    388       8.5626      0.00000
    389       8.5695      0.00000
    390       8.5734      0.00000
    391       8.5878      0.00000
    392       8.6194      0.00000
    393       8.6254      0.00000
    394       8.6381      0.00000
    395       8.6423      0.00000
    396       8.6436      0.00000
    397       8.6448      0.00000
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    400       8.6563      0.00000
    401       8.6571      0.00000
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    420       8.7750      0.00000
    421       8.7762      0.00000
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    450       8.9019      0.00000
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    454       8.9455      0.00000
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    462       8.9814      0.00000
    463       8.9831      0.00000
    464       8.9918      0.00000
 Fermi energy:         7.9448953172

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5352      1.00000
      2     -30.4030      1.00000
      3     -30.3958      1.00000
      4     -30.3904      1.00000
      5     -30.3781      1.00000
      6     -30.3713      1.00000
      7     -30.3538      1.00000
      8     -30.3332      1.00000
      9     -30.3222      1.00000
     10     -30.3185      1.00000
     11     -30.3107      1.00000
     12     -30.3013      1.00000
     13     -30.2950      1.00000
     14     -30.2911      1.00000
     15     -30.2837      1.00000
     16     -30.2770      1.00000
     17     -30.2717      1.00000
     18     -30.2629      1.00000
     19     -30.2558      1.00000
     20     -30.2461      1.00000
     21     -30.2395      1.00000
     22     -30.2298      1.00000
     23     -30.2214      1.00000
     24     -30.2070      1.00000
     25     -30.2038      1.00000
     26     -30.1936      1.00000
     27     -30.1800      1.00000
     28     -30.1675      1.00000
     29     -30.1663      1.00000
     30     -30.1320      1.00000
     31     -28.3633      1.00000
     32     -27.9514      1.00000
     33     -16.0951      1.00000
     34     -16.0562      1.00000
     35     -16.0466      1.00000
     36     -15.7668      1.00000
     37     -15.7049      1.00000
     38     -15.6990      1.00000
     39     -15.6874      1.00000
     40     -15.4262      1.00000
     41     -15.3563      1.00000
     42     -15.3398      1.00000
     43     -15.2924      1.00000
     44     -15.2714      1.00000
     45     -15.2539      1.00000
     46     -15.2337      1.00000
     47     -15.2266      1.00000
     48     -15.2167      1.00000
     49     -15.2085      1.00000
     50     -15.1920      1.00000
     51     -15.1884      1.00000
     52     -15.1810      1.00000
     53     -15.1657      1.00000
     54     -15.1595      1.00000
     55     -15.1523      1.00000
     56     -15.1426      1.00000
     57     -15.1337      1.00000
     58     -15.1177      1.00000
     59     -15.1167      1.00000
     60     -15.0983      1.00000
     61     -15.0775      1.00000
     62     -15.0686      1.00000
     63     -15.0470      1.00000
     64     -15.0055      1.00000
     65     -14.9959      1.00000
     66     -14.9470      1.00000
     67     -14.9064      1.00000
     68     -14.8605      1.00000
     69     -14.5957      1.00000
     70     -14.4401      1.00000
     71     -14.4326      1.00000
     72     -14.4218      1.00000
     73     -14.4052      1.00000
     74     -14.3525      1.00000
     75     -14.3497      1.00000
     76     -14.3036      1.00000
     77     -14.2828      1.00000
     78     -14.2671      1.00000
     79     -14.2569      1.00000
     80     -14.2399      1.00000
     81     -13.8434      1.00000
     82     -13.2826      1.00000
     83     -13.1960      1.00000
     84     -13.1840      1.00000
     85     -13.1777      1.00000
     86     -13.1661      1.00000
     87     -13.1342      1.00000
     88     -13.1312      1.00000
     89     -12.9963      1.00000
     90     -12.8021      1.00000
     91     -12.7918      1.00000
     92     -12.7617      1.00000
     93     -12.7583      1.00000
     94     -12.7304      1.00000
     95     -12.3763      1.00000
     96     -12.0761      1.00000
     97     -12.0576      1.00000
     98     -12.0544      1.00000
     99     -12.0403      1.00000
    100     -12.0379      1.00000
    101     -12.0166      1.00000
    102     -11.9883      1.00000
    103     -11.9788      1.00000
    104     -11.9464      1.00000
    105     -11.9370      1.00000
    106     -11.8873      1.00000
    107     -11.8720      1.00000
    108     -11.7106      1.00000
    109     -11.7020      1.00000
    110     -11.6965      1.00000
    111     -11.6861      1.00000
    112     -11.6771      1.00000
    113     -11.6704      1.00000
    114     -11.6662      1.00000
    115     -11.6611      1.00000
    116     -11.6541      1.00000
    117     -11.6487      1.00000
    118     -11.6363      1.00000
    119     -11.6331      1.00000
    120     -11.6266      1.00000
    121     -11.6222      1.00000
    122     -11.6159      1.00000
    123     -11.6096      1.00000
    124     -11.6077      1.00000
    125     -11.6043      1.00000
    126     -11.5981      1.00000
    127     -11.5913      1.00000
    128     -11.5908      1.00000
    129     -11.5763      1.00000
    130     -11.5751      1.00000
    131     -11.5618      1.00000
    132     -11.5474      1.00000
    133     -11.5446      1.00000
    134     -11.3941      1.00000
    135     -11.3828      1.00000
    136     -11.3477      1.00000
    137     -11.3214      1.00000
    138     -11.0368      1.00000
    139     -11.0214      1.00000
    140     -10.9401      1.00000
    141     -10.9313      1.00000
    142     -10.6798      1.00000
    143     -10.3892      1.00000
    144     -10.0844      1.00000
    145     -10.0603      1.00000
    146     -10.0440      1.00000
    147     -10.0315      1.00000
    148     -10.0176      1.00000
    149      -9.9772      1.00000
    150      -9.9660      1.00000
    151      -9.9345      1.00000
    152      -9.9295      1.00000
    153      -9.9073      1.00000
    154      -9.8451      1.00000
    155      -9.6564      1.00000
    156      -9.6181      1.00000
    157      -9.5722      1.00000
    158      -9.5718      1.00000
    159      -9.5538      1.00000
    160      -9.5331      1.00000
    161      -9.5280      1.00000
    162      -9.5020      1.00000
    163      -9.4877      1.00000
    164      -9.4513      1.00000
    165      -9.4316      1.00000
    166      -9.4271      1.00000
    167      -9.4152      1.00000
    168      -9.3641      1.00000
    169      -9.3561      1.00000
    170      -9.3389      1.00000
    171      -9.2927      1.00000
    172      -9.2843      1.00000
    173      -9.2629      1.00000
    174      -9.2559      1.00000
    175      -9.2303      1.00000
    176      -9.2201      1.00000
    177      -9.2144      1.00000
    178      -9.1552      1.00000
    179      -9.0175      1.00000
    180      -9.0092      1.00000
    181      -8.9950      1.00000
    182      -8.8537      1.00000
    183      -8.8421      1.00000
    184      -8.7899      1.00000
    185      -8.6029      1.00000
    186      -8.4323      1.00000
    187      -8.4178      1.00000
    188      -8.3941      1.00000
    189      -7.7833      1.00000
    190      -7.6743      1.00000
    191      -7.6691      1.00000
    192       0.2590      1.00000
    193       0.2633      1.00000
    194       0.2685      1.00000
    195       0.2691      1.00000
    196       0.2776      1.00000
    197       0.2847      1.00000
    198       1.1564      1.00000
    199       1.1839      1.00000
    200       1.1896      1.00000
    201       1.2050      1.00000
    202       1.2181      1.00000
    203       1.2245      1.00000
    204       1.2426      1.00000
    205       1.2465      1.00000
    206       1.2620      1.00000
    207       1.2781      1.00000
    208       1.2876      1.00000
    209       1.3114      1.00000
    210       1.3126      1.00000
    211       1.3324      1.00000
    212       1.3398      1.00000
    213       1.3432      1.00000
    214       1.3494      1.00000
    215       1.3662      1.00000
    216       1.3754      1.00000
    217       1.3812      1.00000
    218       1.3928      1.00000
    219       1.3989      1.00000
    220       1.4196      1.00000
    221       1.4508      1.00000
    222       1.4707      1.00000
    223       1.4787      1.00000
    224       1.5748      1.00000
    225       1.5817      1.00000
    226       1.6078      1.00000
    227       1.6165      1.00000
    228       1.6248      1.00000
    229       1.6303      1.00000
    230       1.6377      1.00000
    231       1.6396      1.00000
    232       1.6575      1.00000
    233       1.6720      1.00000
    234       1.6895      1.00000
    235       1.6911      1.00000
    236       1.6945      1.00000
    237       1.7010      1.00000
    238       1.7136      1.00000
    239       1.7189      1.00000
    240       1.7256      1.00000
    241       1.7336      1.00000
    242       1.7409      1.00000
    243       1.7469      1.00000
    244       1.8000      1.00000
    245       1.8142      1.00000
    246       1.8382      1.00000
    247       1.8651      1.00000
    248       1.8870      1.00000
    249       1.9020      1.00000
    250       1.9178      1.00000
    251       1.9703      1.00000
    252       1.9807      1.00000
    253       1.9987      1.00000
    254       2.0086      1.00000
    255       2.0300      1.00000
    256       2.0360      1.00000
    257       2.0884      1.00000
    258       2.1038      1.00000
    259       2.1419      1.00000
    260       2.1550      1.00000
    261       2.1832      1.00000
    262       2.1966      1.00000
    263       2.2364      1.00000
    264       2.2460      1.00000
    265       2.2491      1.00000
    266       2.4857      1.00000
    267       2.4948      1.00000
    268       2.5040      1.00000
    269       2.5108      1.00000
    270       2.5155      1.00000
    271       2.5265      1.00000
    272       2.5447      1.00000
    273       2.5497      1.00000
    274       2.5637      1.00000
    275       2.6896      1.00000
    276       2.7015      1.00000
    277       2.7175      1.00000
    278       2.8681      1.00000
    279       2.9542      1.00000
    280       2.9797      1.00000
    281       2.9951      1.00000
    282       2.9997      1.00000
    283       3.0097      1.00000
    284       3.0345      1.00000
    285       3.0391      1.00000
    286       3.0607      1.00000
    287       3.0995      1.00000
    288       3.1089      1.00000
    289       3.1254      1.00000
    290       3.1469      1.00000
    291       3.1551      1.00000
    292       3.1783      1.00000
    293       3.1875      1.00000
    294       3.2029      1.00000
    295       3.2276      1.00000
    296       3.2334      1.00000
    297       3.2448      1.00000
    298       3.2479      1.00000
    299       3.2700      1.00000
    300       3.2712      1.00000
    301       3.2830      1.00000
    302       3.2997      1.00000
    303       3.3047      1.00000
    304       3.3304      1.00000
    305       3.3340      1.00000
    306       3.3448      1.00000
    307       3.3560      1.00000
    308       3.3601      1.00000
    309       3.3697      1.00000
    310       3.3796      1.00000
    311       3.3886      1.00000
    312       3.3963      1.00000
    313       3.4425      1.00000
    314       3.4511      1.00000
    315       3.4587      1.00000
    316       3.4643      1.00000
    317       3.4752      1.00000
    318       3.5169      1.00000
    319       3.5230      1.00000
    320       3.5407      1.00000
    321       3.5459      1.00000
    322       3.5768      1.00000
    323       3.5947      1.00000
    324       3.6009      1.00000
    325       3.6238      1.00000
    326       3.6298      1.00000
    327       3.6846      1.00000
    328       3.7026      1.00000
    329       3.7191      1.00000
    330       3.7355      1.00000
    331       3.7459      1.00000
    332       3.7674      1.00000
    333       3.7875      1.00000
    334       3.8213      1.00000
    335       3.8374      1.00000
    336       3.8460      1.00000
    337       3.8506      1.00000
    338       3.8657      1.00000
    339       3.8742      1.00000
    340       3.8795      1.00000
    341       3.8921      1.00000
    342       3.9031      1.00000
    343       3.9098      1.00000
    344       3.9150      1.00000
    345       3.9288      1.00000
    346       3.9300      1.00000
    347       3.9402      1.00000
    348       3.9427      1.00000
    349       3.9613      1.00000
    350       3.9756      1.00000
    351       4.0068      1.00000
    352       4.0225      1.00000
    353       4.0325      1.00000
    354       4.0925      1.00000
    355       4.1045      1.00000
    356       4.1097      1.00000
    357       4.3059      1.00000
    358       4.3644      1.00000
    359       4.3896      1.00000
    360       4.4013      1.00000
    361       4.4049      1.00000
    362       4.4207      1.00000
    363       4.4408      1.00000
    364       4.4543      1.00000
    365       4.4604      1.00000
    366       4.4669      1.00000
    367       4.4752      1.00000
    368       4.4927      1.00000
    369       4.6362      1.00000
    370       4.6398      1.00000
    371       4.6603      1.00000
    372       4.7241      1.00000
    373       4.7247      1.00000
    374       4.7377      1.00000
    375       4.7445      1.00000
    376       4.7464      1.00000
    377       4.7535      1.00000
    378       4.7753      1.00000
    379       4.7852      1.00000
    380       4.7953      1.00000
    381       7.7100      1.00000
    382       8.4611      0.00000
    383       8.4672      0.00000
    384       8.4753      0.00000
    385       8.4900      0.00000
    386       8.5429      0.00000
    387       8.5588      0.00000
    388       8.5653      0.00000
    389       8.5692      0.00000
    390       8.5723      0.00000
    391       8.5880      0.00000
    392       8.6197      0.00000
    393       8.6248      0.00000
    394       8.6384      0.00000
    395       8.6415      0.00000
    396       8.6438      0.00000
    397       8.6461      0.00000
    398       8.6479      0.00000
    399       8.6507      0.00000
    400       8.6555      0.00000
    401       8.6591      0.00000
    402       8.6622      0.00000
    403       8.6666      0.00000
    404       8.6713      0.00000
    405       8.6831      0.00000
    406       8.6890      0.00000
    407       8.6981      0.00000
    408       8.7052      0.00000
    409       8.7073      0.00000
    410       8.7173      0.00000
    411       8.7304      0.00000
    412       8.7403      0.00000
    413       8.7524      0.00000
    414       8.7604      0.00000
    415       8.7627      0.00000
    416       8.7670      0.00000
    417       8.7687      0.00000
    418       8.7704      0.00000
    419       8.7716      0.00000
    420       8.7751      0.00000
    421       8.7769      0.00000
    422       8.7788      0.00000
    423       8.7822      0.00000
    424       8.7856      0.00000
    425       8.7883      0.00000
    426       8.7901      0.00000
    427       8.7938      0.00000
    428       8.7957      0.00000
    429       8.8017      0.00000
    430       8.8059      0.00000
    431       8.8117      0.00000
    432       8.8141      0.00000
    433       8.8178      0.00000
    434       8.8239      0.00000
    435       8.8265      0.00000
    436       8.8331      0.00000
    437       8.8445      0.00000
    438       8.8476      0.00000
    439       8.8510      0.00000
    440       8.8611      0.00000
    441       8.8665      0.00000
    442       8.8709      0.00000
    443       8.8763      0.00000
    444       8.8798      0.00000
    445       8.8816      0.00000
    446       8.8868      0.00000
    447       8.8893      0.00000
    448       8.8918      0.00000
    449       8.8958      0.00000
    450       8.9006      0.00000
    451       8.9064      0.00000
    452       8.9301      0.00000
    453       8.9414      0.00000
    454       8.9456      0.00000
    455       8.9531      0.00000
    456       8.9574      0.00000
    457       8.9622      0.00000
    458       8.9641      0.00000
    459       8.9688      0.00000
    460       8.9706      0.00000
    461       8.9749      0.00000
    462       8.9824      0.00000
    463       8.9837      0.00000
    464       8.9915      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 -16.330  -0.006  -0.006   0.011   0.003   0.004  -0.007
-16.330   8.075   0.003   0.003  -0.006  -0.002  -0.002   0.004
 -0.006   0.003  10.591   0.005  -0.001  -5.315  -0.004   0.001
 -0.006   0.003   0.005  10.591   0.001  -0.004  -5.315  -0.000
  0.011  -0.006  -0.001   0.001  10.593   0.001  -0.000  -5.317
  0.003  -0.002  -5.315  -0.004   0.001  14.044   0.003  -0.001
  0.004  -0.002  -0.004  -5.315  -0.000   0.003  14.044   0.000
 -0.007   0.004   0.001  -0.000  -5.317  -0.001   0.000  14.046
 -0.001   0.000   0.003   0.000  -0.002  -0.002  -0.000   0.001
  0.003  -0.001  -0.002  -0.002   0.000   0.001   0.001  -0.000
 -0.000   0.000   0.001  -0.002  -0.002  -0.000   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
  0.001  -0.000  -0.006  -0.000   0.004   0.003   0.000  -0.001
 -0.006   0.002   0.003   0.004  -0.000  -0.002  -0.002   0.000
  0.000  -0.000  -0.002   0.004   0.004   0.001  -0.002  -0.002
 -0.001   0.001  -0.000  -0.007   0.004   0.000   0.003  -0.002
 -0.001   0.000  -0.003   0.000  -0.006   0.001   0.000   0.003
  0.000   0.000   0.013   0.001  -0.001  -0.003  -0.000   0.000
 -0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.002
  0.000  -0.000   0.009  -0.002   0.000  -0.002   0.002  -0.000
  0.000  -0.000   0.001  -0.016   0.000  -0.001   0.004  -0.001
  0.001  -0.000   0.000  -0.001   0.009  -0.000   0.001  -0.002
  0.000   0.000   0.003   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
  0.000   0.000   0.012   0.001  -0.001  -0.003  -0.000   0.000
 -0.001   0.000  -0.000  -0.001  -0.000   0.001   0.000   0.002
  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  -0.001   0.008  -0.000   0.001  -0.002
  0.000   0.000   0.003   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
 pseudopotential strength for first ion, spin component:           2
 21.751 -16.326  -0.006  -0.006   0.011   0.003   0.004  -0.007
-16.326   8.072   0.003   0.003  -0.006  -0.002  -0.002   0.004
 -0.006   0.003  10.588   0.004  -0.001  -5.312  -0.003   0.001
 -0.006   0.003   0.004  10.589   0.001  -0.003  -5.313  -0.000
  0.011  -0.006  -0.001   0.001  10.588   0.001  -0.000  -5.314
  0.003  -0.002  -5.312  -0.003   0.001  14.042   0.003  -0.001
  0.004  -0.002  -0.003  -5.313  -0.000   0.003  14.043   0.000
 -0.007   0.004   0.001  -0.000  -5.314  -0.001   0.000  14.045
 -0.000   0.000   0.003   0.000  -0.002  -0.002  -0.000   0.001
  0.003  -0.001  -0.002  -0.002   0.000   0.001   0.001  -0.000
  0.000  -0.000   0.001  -0.002  -0.002  -0.000   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
  0.001  -0.000  -0.007  -0.000   0.004   0.003   0.000  -0.001
 -0.005   0.002   0.003   0.004  -0.000  -0.002  -0.002   0.000
  0.000   0.000  -0.002   0.004   0.004   0.001  -0.002  -0.002
 -0.001   0.001  -0.000  -0.007   0.004   0.000   0.003  -0.002
 -0.001  -0.000  -0.003   0.000  -0.006   0.001   0.000   0.003
  0.000   0.000   0.013   0.001  -0.001  -0.003  -0.001   0.000
 -0.001   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
  0.000  -0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000  -0.000  -0.001   0.008   0.000   0.001  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.002  -0.000   0.001
 -0.001   0.000  -0.000  -0.000  -0.010  -0.000  -0.000   0.002
  0.000   0.000   0.013   0.001  -0.001  -0.003  -0.001   0.000
 -0.001   0.000  -0.000  -0.001   0.000   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  -0.001   0.008   0.000   0.001  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.002  -0.000   0.001
 -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
  1.901  -0.307  -0.001  -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
 -0.307   0.945  -0.005  -0.004   0.010   0.001   0.001  -0.003  -0.004   0.035  -0.003   0.011   0.006  -0.000   0.007  -0.001
 -0.001  -0.005   2.059   0.001   0.000  -0.082  -0.001   0.000   0.006  -0.001   0.005  -0.003   0.002  -0.000   0.000   0.000
 -0.000  -0.004   0.001   2.060   0.000  -0.001  -0.082  -0.000  -0.002   0.002   0.002   0.006  -0.003  -0.000   0.001   0.000
  0.001   0.010   0.000   0.000   2.061   0.000  -0.000  -0.083  -0.004  -0.002  -0.000  -0.005   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  -0.002   0.001  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.001  -0.082  -0.000   0.001   0.018   0.000   0.001  -0.001  -0.001  -0.003   0.001   0.000  -0.000  -0.000
  0.000  -0.003   0.000  -0.000  -0.083  -0.000   0.000   0.019   0.001   0.001  -0.000   0.002  -0.000   0.000   0.000  -0.000
  0.000  -0.004   0.006  -0.002  -0.004  -0.003   0.001   0.001   0.772   0.015   0.000   0.043  -0.010   0.152   0.004  -0.000
  0.000   0.035  -0.001   0.002  -0.002   0.001  -0.001   0.001   0.015   0.766  -0.002  -0.003   0.011   0.004   0.150  -0.000
  0.000  -0.003   0.005   0.002  -0.000  -0.002  -0.001  -0.000   0.000  -0.002   0.267  -0.004  -0.002  -0.000  -0.000   0.048
  0.000   0.011  -0.003   0.006  -0.005   0.001  -0.003   0.002   0.043  -0.003  -0.004   0.773  -0.003   0.010  -0.000  -0.001
 -0.001   0.006   0.002  -0.003   0.001  -0.000   0.001  -0.000  -0.010   0.011  -0.002  -0.003   0.270  -0.002   0.002  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.152   0.004  -0.000   0.010  -0.002   0.032   0.001  -0.000
  0.001   0.007   0.000   0.001  -0.000   0.000  -0.000   0.000   0.004   0.150  -0.000  -0.000   0.002   0.001   0.031  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.048  -0.001  -0.000  -0.000  -0.000   0.009
  0.000   0.003  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.010  -0.000  -0.001   0.152  -0.000   0.002  -0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.002   0.002  -0.000  -0.000   0.048  -0.000   0.001  -0.000
  0.003  -0.023   0.263   0.022  -0.013  -0.166  -0.019   0.007   0.027  -0.044   0.026   0.003  -0.015   0.004  -0.009   0.005
  0.001  -0.046   0.012  -0.002   0.033  -0.014   0.001  -0.038  -0.053   0.094   0.019   0.013   0.038  -0.011   0.019   0.004
 -0.006   0.039   0.187  -0.002   0.002  -0.123  -0.009   0.000   0.030   0.017   0.020  -0.002  -0.003   0.005   0.005   0.004
 -0.002   0.043  -0.010  -0.320  -0.007   0.016   0.206   0.008   0.038   0.022  -0.019  -0.042   0.031   0.008   0.003  -0.003
 -0.000   0.041   0.001  -0.007   0.185   0.000  -0.000  -0.124   0.034  -0.001   0.027   0.007   0.002   0.008  -0.000   0.005
  0.005  -0.040   0.021   0.016  -0.006  -0.008  -0.005   0.002   0.033  -0.007   0.005  -0.002  -0.020   0.007  -0.002   0.001
  0.000  -0.046  -0.006  -0.007  -0.235   0.006   0.006   0.159   0.016   0.052   0.006  -0.005   0.025   0.003   0.010   0.001
 -0.003   0.027  -0.331  -0.029   0.018   0.189   0.021  -0.008  -0.032   0.050  -0.030  -0.005   0.018  -0.005   0.009  -0.005
 -0.001   0.050  -0.016   0.003  -0.046   0.016  -0.001   0.043   0.059  -0.105  -0.020  -0.011  -0.044   0.012  -0.021  -0.004
  0.006  -0.041  -0.237   0.000  -0.001   0.140   0.010  -0.000  -0.035  -0.017  -0.022   0.002   0.003  -0.006  -0.005  -0.004
  0.002  -0.050   0.015   0.404   0.009  -0.018  -0.234  -0.009  -0.042  -0.026   0.023   0.049  -0.036  -0.008  -0.004   0.004
  0.000  -0.047  -0.001   0.008  -0.235  -0.001   0.000   0.141  -0.035   0.002  -0.030  -0.008  -0.002  -0.008   0.000  -0.005
 -0.005   0.044  -0.025  -0.018   0.008   0.009   0.006  -0.002  -0.037   0.008  -0.006   0.002   0.023  -0.007   0.002  -0.001
 -0.000   0.054   0.007   0.009   0.298  -0.006  -0.007  -0.181  -0.018  -0.057  -0.006   0.005  -0.028  -0.003  -0.011  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.001   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
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -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   0.001  -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  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000   0.000   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   0.001   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  -0.001   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  -0.000  -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   0.001  -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        2.033   5.847   0.952   0.788   9.620
    2        2.032   5.847   0.950   0.786   9.616
    3        2.032   5.847   0.951   0.788   9.618
    4        2.032   5.846   0.944   0.782   9.603
    5        2.030   5.845   0.936   0.776   9.587
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.940   0.779   9.596
    8        2.031   5.844   0.939   0.779   9.593
    9        2.072   5.815   0.744   1.176   9.806
   10        2.031   5.845   0.941   0.781   9.597
   11        2.030   5.844   0.929   0.774   9.577
   12        2.030   5.845   0.934   0.776   9.585
   13        2.031   5.845   0.936   0.777   9.590
   14        2.032   5.846   0.945   0.783   9.606
   15        2.032   5.847   0.949   0.787   9.615
   16        2.031   5.844   0.937   0.781   9.593
   17        2.072   5.814   0.742   1.171   9.799
   18        2.032   5.844   0.944   0.786   9.606
   19        2.032   5.846   0.945   0.782   9.605
   20        2.041   5.838   1.029   0.812   9.720
   21        2.043   5.841   1.036   0.819   9.738
   22        2.032   5.847   0.949   0.784   9.612
   23        2.032   5.846   0.948   0.784   9.611
   24        2.032   5.844   0.942   0.781   9.599
   25        2.032   5.847   0.947   0.782   9.608
   26        2.032   5.846   0.945   0.784   9.607
   27        2.030   5.843   0.933   0.776   9.583
   28        2.029   5.843   0.926   0.772   9.571
   29        2.032   5.847   0.951   0.786   9.616
   30        2.032   5.844   0.946   0.785   9.607
   31        2.032   5.847   0.949   0.784   9.612
   32        2.031   5.846   0.941   0.779   9.597
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.511   0.000   0.000   5.089
   35        1.577   3.505   0.000   0.000   5.083
   36        1.579   3.516   0.000   0.000   5.095
   37        1.578   3.512   0.000   0.000   5.089
   38        1.579   3.514   0.000   0.000   5.092
   39        1.578   3.510   0.000   0.000   5.089
   40        1.576   3.506   0.000   0.000   5.082
   41        1.576   3.503   0.000   0.000   5.079
   42        1.577   3.510   0.000   0.000   5.088
   43        1.575   3.501   0.000   0.000   5.076
   44        1.578   3.514   0.000   0.000   5.092
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.511   0.000   0.000   5.089
   47        1.578   3.507   0.000   0.000   5.085
   48        1.577   3.505   0.000   0.000   5.081
   49        1.576   3.502   0.000   0.000   5.078
   50        1.576   3.501   0.000   0.000   5.077
   51        1.577   3.505   0.000   0.000   5.082
   52        1.577   3.506   0.000   0.000   5.083
   53        1.577   3.505   0.000   0.000   5.081
   54        1.577   3.514   0.000   0.000   5.091
   55        1.576   3.504   0.000   0.000   5.080
   56        1.577   3.506   0.000   0.000   5.083
   57        1.578   3.510   0.000   0.000   5.088
   58        1.578   3.517   0.000   0.000   5.095
   59        1.576   3.509   0.000   0.000   5.085
   60        1.578   3.516   0.000   0.000   5.095
   61        1.577   3.510   0.000   0.000   5.087
   62        1.577   3.509   0.000   0.000   5.085
   63        1.577   3.513   0.000   0.000   5.091
   64        1.579   3.524   0.000   0.000   5.103
   65        1.577   3.505   0.000   0.000   5.082
   66        1.577   3.506   0.000   0.000   5.083
   67        1.577   3.506   0.000   0.000   5.083
   68        1.575   3.509   0.000   0.000   5.084
   69        1.577   3.510   0.000   0.000   5.087
   70        1.577   3.507   0.000   0.000   5.085
   71        1.575   3.500   0.000   0.000   5.075
   72        1.575   3.502   0.000   0.000   5.077
   73        1.577   3.507   0.000   0.000   5.084
   74        1.577   3.508   0.000   0.000   5.085
   75        1.577   3.504   0.000   0.000   5.080
   76        1.577   3.507   0.000   0.000   5.084
   77        1.577   3.517   0.000   0.000   5.094
   78        1.577   3.509   0.000   0.000   5.086
   79        1.575   3.499   0.000   0.000   5.074
   80        1.575   3.497   0.000   0.000   5.072
   81        1.577   3.504   0.000   0.000   5.081
   82        1.579   3.519   0.000   0.000   5.098
   83        1.575   3.486   0.000   0.000   5.060
   84        1.579   3.523   0.000   0.000   5.101
   85        1.577   3.504   0.000   0.000   5.081
   86        1.577   3.506   0.000   0.000   5.083
   87        1.577   3.503   0.000   0.000   5.080
   88        1.577   3.505   0.000   0.000   5.081
   89        1.577   3.508   0.000   0.000   5.085
   90        1.578   3.507   0.000   0.000   5.085
   91        1.577   3.506   0.000   0.000   5.083
   92        1.577   3.503   0.000   0.000   5.080
   93        1.577   3.507   0.000   0.000   5.084
   94        1.578   3.510   0.000   0.000   5.088
   95        1.577   3.506   0.000   0.000   5.083
--------------------------------------------------
tot        164.453 407.949  29.935  25.856 628.193



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.010   0.011
    2       -0.000  -0.000   0.001   0.009   0.009
    3       -0.000  -0.000   0.001   0.010   0.011
    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   0.001   0.001
    9       -0.003  -0.007   0.019   0.878   0.886
   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  -0.008  -0.008
   15        0.000   0.000  -0.001  -0.008  -0.009
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.003   0.007  -0.020  -0.875  -0.885
   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  -0.000  -0.002  -0.002
   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   0.000   0.000
   24       -0.000  -0.000   0.000   0.001   0.001
   25        0.000   0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.009  -0.010
   27       -0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.000   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  -0.003   0.000   0.000  -0.003
   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  -0.003   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.004   0.000   0.000   0.004
   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   0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000   0.000
   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   0.000   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  -0.001   0.004   0.002

    CHARGE:  cpu time      0.0752: real time      0.0752
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     55.7317: real time     55.7644
    FORNL :  cpu time      0.6487: real time      0.6487
    STRESS:  cpu time      1.9619: real time      1.9636
    FORCOR:  cpu time      0.2717: real time      0.2717
    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  -18358.16226-18361.28730-18369.16836    26.83032     8.80062     6.71216
  Hartree  3581.72553  3580.06441  3580.18442     4.72817     2.49907     3.71693
  E(xc)   -2770.23705 -2770.24594 -2770.27212     0.15602     0.01853     0.01784
  Local   -1457.06751 -1452.28447 -1444.08603   -29.32776   -11.10258   -10.74343
  n-local   724.52474   724.48290   724.93513    -2.04178    -0.20557     0.01121
  augment  -572.61106  -572.62147  -572.93118    -1.59108    -0.04695    -0.04707
  Kinetic 15512.44979 15511.73736 15511.20213     1.94340     0.18882     0.37861
  Fock     -982.46682  -982.42316  -981.40015     1.59638    -0.19037     0.01590
  -------------------------------------------------------------------------------------
  Total      38.32746    37.59442    38.63593     2.29367    -0.03842     0.06215
  in kB      49.68855    48.73823    50.08846     2.97356    -0.04981     0.08057
  external pressure =       49.51 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
 -----------------------------------------------------------------------------------------------
   0.360E+01 -.195E+02 -.208E+02   -.409E+01 0.199E+02 0.211E+02   0.327E+00 -.129E+00 -.200E+00   0.759E-03 0.136E-03 0.737E-03
   0.142E+02 -.124E+02 -.136E+02   -.143E+02 0.126E+02 0.139E+02   0.240E+00 0.585E-02 -.277E+00   0.162E-03 0.273E-03 0.438E-03
   0.154E+02 -.157E+02 -.105E+02   -.156E+02 0.160E+02 0.108E+02   0.225E+00 -.189E+00 -.630E-01   0.315E-03 0.224E-04 0.293E-03
   -.662E+01 -.359E+01 -.661E+00   0.682E+01 0.370E+01 0.958E+00   -.270E-01 -.539E-01 -.223E+00   -.492E-03 0.653E-04 0.538E-03
   -.316E+02 -.373E+02 -.400E+02   0.314E+02 0.373E+02 0.404E+02   0.300E-01 0.753E-01 -.433E+00   -.218E-03 0.355E-03 0.587E-03
   0.335E+02 0.411E+02 -.368E+02   -.334E+02 -.410E+02 0.371E+02   -.773E-01 -.167E+00 -.389E+00   0.395E-03 0.308E-03 0.471E-03
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 -----------------------------------------------------------------------------------------------
   0.221E+00 -.207E+01 0.357E+01   0.110E-12 0.355E-12 0.378E-12   -.314E+00 0.149E+01 -.161E+01   -.203E-03 -.187E-03 0.333E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37474      0.01036     -0.01587        -0.059402      0.268612      0.016982
      8.04506      2.72292     -0.04021         0.197654      0.272937     -0.075484
      8.06516      0.02958      2.63310         0.075830      0.037481      0.257825
      0.01281      0.04955     10.70669         0.172529      0.036331      0.002345
      2.69545      2.71093      0.00052        -0.189387      0.066707     -0.140499
      5.37688      5.41095      0.00748        -0.024194     -0.127131     -0.114293
      8.06847      8.10937     10.71291         0.200235     -0.281220      0.069456
      2.69995      0.00556      2.67737        -0.100755      0.095406     -0.288744
      5.43898      2.63294      2.60573        -0.038814      0.035825     -0.191124
      8.05638      5.40559      2.65509         0.156791     -0.022768     -0.108907
      5.36324      0.01750      5.36373         0.223438      0.104656     -0.124803
      8.03771      2.72097      5.32802         0.058334     -0.076926      0.162517
      8.04630      0.05324      8.01169         0.212304      0.059374     -0.122694
      0.00116      5.41389     -0.00799         0.107143      0.002175     -0.095482
      2.71742      8.09252      0.01991        -0.359054     -0.233704     -0.101070
      0.00319      2.71258      2.64003         0.110381      0.099255     -0.140627
      2.64839      5.42540      2.62860        -0.208219      0.135768     -0.070575
      5.40290      8.05131      2.68151        -0.160788      0.020175     -0.063655
     -0.00200      0.04245      5.30874        -0.259254     -0.145251      0.340832
      2.60018      2.61231      5.41274        -0.136459      0.195785      0.350751
      5.47575      5.45978      5.44626        -0.209202      0.058686      0.187285
      8.06218      8.08552      5.33362         0.219123      0.280802      0.134036
      2.69867      0.02834      8.06734        -0.233306      0.057732     -0.004312
      5.36972      2.70322      8.03090        -0.007942      0.189935     -0.002401
      8.06256      5.41625      8.04932         0.173078     -0.133085      0.223159
      0.01605      8.09199      2.69387        -0.075516     -0.127497     -0.203801
     -0.00191      5.40945      5.36748         0.136790      0.011255      0.176185
      2.68914      8.06116      5.38748        -0.111587     -0.142261      0.084550
     -0.01204      2.74045      8.03925        -0.035337      0.165217      0.079817
      2.67775      5.41547      8.06174        -0.271954      0.023556      0.036109
      5.37091      8.10010      8.07101        -0.008309     -0.148266     -0.046545
      0.00599      8.12021      8.02616         0.167756     -0.226690      0.221826
      9.39538      4.08155      4.02502         0.028639     -0.016964     -0.129248
      1.26705      6.77163      4.09890         0.256808      0.058873     -0.187544
      1.30228      4.08053      6.76086         0.151777     -0.164002     -0.244286
      6.74325      6.69618      4.01529         0.021123      0.423923      0.062203
      9.39334      9.45620      4.00072         0.014389     -0.092005     -0.079409
      1.35317      1.33042      3.98607        -0.233845     -0.097305      0.151480
      6.72881      4.06515      6.73298        -0.000160      0.065647      0.036487
      9.40642      6.77730      6.69662         0.010855     -0.160723     -0.054986
      1.34977      9.45314      6.70862         0.024925     -0.093706     -0.068516
      9.37934      4.06808      9.38938        -0.060724      0.040435     -0.116047
      1.35883      6.77354      9.38487        -0.036099     -0.028158     -0.001252
      1.30127      3.99876      1.28338        -0.055347     -0.004143      0.104666
      4.03319      9.37423      4.03221        -0.060267      0.119814     -0.036053
      6.77366      1.28517      4.02432        -0.002415     -0.001136      0.093636
      4.04866      6.73845      6.80842         0.131611      0.140028     -0.187730
      6.70029      9.42987      6.68395        -0.013310      0.039559      0.057366
      9.37089      1.40944      6.62751        -0.040862     -0.152599      0.059400
      4.00402      4.06152      9.30082         0.135508     -0.045211     -0.048163
      6.71576      6.77046      9.38704        -0.022765     -0.013277      0.023618
      9.41408      9.44422      9.34958        -0.158135      0.019394      0.059924
      1.36678      1.40474      9.36636        -0.028785     -0.079234      0.010707
      6.77974      4.09429      1.28005         0.029213      0.047437      0.051553
      9.38390      6.77176      1.33874        -0.014147     -0.049848      0.011751
      1.38612      9.42219      1.35467        -0.038822      0.056818      0.040158
      4.00699      1.34914      6.75031        -0.087773     -0.096110     -0.075820
      4.04833      9.43287      9.38116        -0.014153     -0.044216      0.034291
      6.71352      1.39168      9.34299         0.024182     -0.056518     -0.064691
      4.09177      6.78508      1.34085         0.003499     -0.016828     -0.034304
      6.73904      9.41293      1.33904        -0.047320     -0.054028     -0.131335
      9.39120      1.40927      1.26815         0.070289     -0.098446      0.101083
      3.97132      1.27751      1.28604         0.090526     -0.011728      0.094271
      6.74772      1.33697      1.25170        -0.052043     -0.083284      0.130812
      9.40703      4.08963      1.32947        -0.053646     -0.094694      0.164487
      9.39837      1.41145      3.93381         0.186682     -0.087703      0.180255
      1.31961      1.34713      1.32207         0.115195      0.056173      0.121486
      4.04607      4.03736      1.32021        -0.050948      0.043635     -0.010637
      6.73510      6.76079      1.33423        -0.042990     -0.098251      0.037147
      9.44196      9.44795      1.31160        -0.184921     -0.001945     -0.024664
      4.01262      1.45918      4.07254        -0.118674     -0.071576      0.019249
      6.59765      4.05795      4.07884         0.031577      0.043971     -0.160994
      9.38211      6.76632      4.02170        -0.046253     -0.078601     -0.063740
      6.68281      1.39292      6.68526        -0.009572     -0.112844     -0.071619
      9.37344      4.08077      6.69971         0.028513      0.063093     -0.042479
      9.40661      1.39066      9.31298        -0.097218     -0.124122      0.142420
      1.32170      6.75422      1.33205        -0.007727      0.146006     -0.057625
      4.06458      9.38204      1.34764         0.033803      0.209337      0.043479
      1.47381      3.99166      4.07858        -0.141661     -0.027043     -0.070354
      4.06145      6.56234      4.13298         0.045310      0.246474     -0.160402
      6.70228      9.38820      4.00412         0.037449     -0.103236      0.072146
      1.29959      1.38794      6.68746         0.171317     -0.139403     -0.012330
      4.01892      4.03795      6.42319         0.059896     -0.014786      0.045572
      6.74114      6.75408      6.71780        -0.034735      0.115378     -0.062763
      9.38978      9.44366      6.65871         0.001419      0.066397      0.112550
      4.05492      1.38640      9.39384        -0.024363     -0.106642     -0.080727
      6.67396      4.07713      9.35891         0.122218     -0.039469      0.087386
      9.40686      6.75564      9.37487        -0.116742      0.059725      0.011343
      1.35065      9.40454      4.03849         0.079251      0.094967     -0.064383
      1.36255      6.76080      6.73826         0.004081     -0.009935     -0.210137
      4.02434      9.41525      6.70175         0.041769     -0.047128      0.038463
      1.33187      4.09611      9.38453         0.025111     -0.111028      0.040046
      4.01624      6.74259      9.44211         0.220979      0.046504     -0.129790
      6.73424      9.44677      9.36663        -0.053719     -0.047459      0.064418
      1.36175      9.45134      9.40148         0.030323      0.018884     -0.070487
 -----------------------------------------------------------------------------------
    total drift:                               -0.097887     -0.148588     -0.004266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.00837074 eV

  energy  without entropy=    -1021.00837074  energy(sigma->0) =    -1021.00837074

 d Force = 0.2528518E-01[ 0.545E-04, 0.505E-01]  d Energy = 0.2525745E-01 0.277E-04
 d Force =-0.1628453E+01[-0.217E+01,-0.109E+01]  d Ewald  =-0.1628806E+01 0.353E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9682: real time      3.9702


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0274: real time      0.0581
    FEWALD:  cpu time      0.0045: real time      0.0045

 real space projection operators:
  total allocation   :      64519.75 KBytes
  max/ min on nodes  :       4817.19       3672.62

    ORTHCH:  cpu time      0.2119: real time      0.2125
     LOOP+:  cpu time    508.0161: real time    508.5110


--------------------------------------- Ionic step       23  -------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2666: real time      0.2667
    SETDIJ:  cpu time      3.6887: real time      3.6903
     EDDAV:  cpu time     25.9253: real time     25.9420
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0929: real time      0.0936
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.9759: real time     29.9949

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.1849645E+01  (-0.1161980E+02)
 number of electron     762.0000075 magnetization      -0.0000001
 augmentation part      -16.2994153 magnetization       0.0041015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10751.87801495
  -exchange      EXHF   =      2069.30625360
  -V(xc)+E(xc)   XCENC  =      1528.30224530
  PAW double counting   =     61033.92173078   -60426.01190187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.15019252
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.15872515 eV

  energy without entropy =    -1019.15872515  energy(sigma->0) =    -1019.15872515
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2952
    SETDIJ:  cpu time      3.7224: real time      3.7243
     EDDAV:  cpu time     27.4740: real time     27.4945
       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     31.5534: real time     31.5931

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.1839638E+01  (-0.8298213E+00)
 number of electron     762.0000073 magnetization      -0.0000000
 augmentation part      -16.2675781 magnetization       0.0020306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10748.14325984
  -exchange      EXHF   =      2069.12669686
  -V(xc)+E(xc)   XCENC  =      1528.14591682
  PAW double counting   =     61052.59613168   -60444.62340148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.45160218
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.99836362 eV

  energy without entropy =    -1020.99836362  energy(sigma->0) =    -1020.99836362
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2976
    SETDIJ:  cpu time      3.7346: real time      3.7366
     EDDAV:  cpu time     27.8933: real time     27.9126
       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     31.9841: real time     32.0252

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.1305268E+00  (-0.7526605E-01)
 number of electron     762.0000072 magnetization      -0.0000001
 augmentation part      -16.2428084 magnetization      -0.0009148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10750.86030319
  -exchange      EXHF   =      2069.97699833
  -V(xc)+E(xc)   XCENC  =      1528.28901656
  PAW double counting   =     61048.24520561   -60440.25949504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.87146720
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12889041 eV

  energy without entropy =    -1021.12889041  energy(sigma->0) =    -1021.12889041
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2834: real time      0.2977
    SETDIJ:  cpu time      3.6930: real time      3.6949
     EDDAV:  cpu time     28.1036: real time     28.1222
       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     32.1596: real time     32.1944

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) : 0.5875350E-02  (-0.1518772E-01)
 number of electron     762.0000071 magnetization      -0.0000000
 augmentation part      -16.2451110 magnetization      -0.0019381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.25078001
  -exchange      EXHF   =      2069.75178555
  -V(xc)+E(xc)   XCENC  =      1528.33255344
  PAW double counting   =     61040.36836574   -60432.42405287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.25204142
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12301506 eV

  energy without entropy =    -1021.12301506  energy(sigma->0) =    -1021.12301506
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2948
    SETDIJ:  cpu time      3.6967: real time      3.6978
     EDDAV:  cpu time     27.8949: real time     27.9128
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.9516: real time     31.9839

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1145273E-02  (-0.6223306E-02)
 number of electron     762.0000071 magnetization      -0.0000001
 augmentation part      -16.2558268 magnetization      -0.0017327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.42191928
  -exchange      EXHF   =      2069.60381733
  -V(xc)+E(xc)   XCENC  =      1528.32482577
  PAW double counting   =     61035.81114697   -60427.90549746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.88768816
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12416033 eV

  energy without entropy =    -1021.12416033  energy(sigma->0) =    -1021.12416033
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2946: real time      0.2954
    SETDIJ:  cpu time      3.7326: real time      3.7338
     EDDAV:  cpu time     28.2047: real time     28.2244
       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     32.3105: real time     32.3322

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.6651702E-03  (-0.2159580E-02)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2531070 magnetization      -0.0013087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.66927215
  -exchange      EXHF   =      2069.69795392
  -V(xc)+E(xc)   XCENC  =      1528.34099590
  PAW double counting   =     61032.24000304   -60424.33400003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.75166069
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12482550 eV

  energy without entropy =    -1021.12482550  energy(sigma->0) =    -1021.12482550
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2768: real time      0.2938
    SETDIJ:  cpu time      3.7176: real time      3.7194
     EDDAV:  cpu time     28.0129: real time     28.0321
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0857: real time     32.1237

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.5284678E-03  (-0.8464535E-03)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2546955 magnetization      -0.0012646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.58374633
  -exchange      EXHF   =      2069.62747549
  -V(xc)+E(xc)   XCENC  =      1528.33276139
  PAW double counting   =     61030.07688939   -60422.18212638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.74776203
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12535397 eV

  energy without entropy =    -1021.12535397  energy(sigma->0) =    -1021.12535397
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2951
    SETDIJ:  cpu time      3.7194: real time      3.7213
     EDDAV:  cpu time     28.2118: real time     28.2293
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.2901: real time     32.3241

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.1807758E-03  (-0.3150566E-03)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2527422 magnetization      -0.0013218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.67330003
  -exchange      EXHF   =      2069.67758858
  -V(xc)+E(xc)   XCENC  =      1528.33989228
  PAW double counting   =     61028.67699904   -60420.78484616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.71302298
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12553475 eV

  energy without entropy =    -1021.12553475  energy(sigma->0) =    -1021.12553475
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2952
    SETDIJ:  cpu time      3.6936: real time      3.6957
     EDDAV:  cpu time     28.1306: real time     28.1501
       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     32.1811: real time     32.2203

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.9461967E-04  (-0.1358403E-03)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2539721 magnetization      -0.0013375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.62304719
  -exchange      EXHF   =      2069.63966798
  -V(xc)+E(xc)   XCENC  =      1528.33530337
  PAW double counting   =     61027.67907944   -60419.79282144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.71496604
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12562937 eV

  energy without entropy =    -1021.12562937  energy(sigma->0) =    -1021.12562937
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2953
    SETDIJ:  cpu time      3.7185: real time      3.7199
     EDDAV:  cpu time     28.2427: real time     28.2646
       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     32.3200: real time     32.3582

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.3637558E-04  (-0.5649442E-04)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2531838 magnetization      -0.0014297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.66757286
  -exchange      EXHF   =      2069.66692380
  -V(xc)+E(xc)   XCENC  =      1528.33914791
  PAW double counting   =     61027.20867272   -60419.32326458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70072725
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12566574 eV

  energy without entropy =    -1021.12566574  energy(sigma->0) =    -1021.12566574
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2948
    SETDIJ:  cpu time      3.7172: real time      3.7191
     EDDAV:  cpu time     28.1192: real time     28.1376
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0761: real time      0.0761
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2093: real time     32.2296

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.1910233E-04  (-0.2524304E-04)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2537011 magnetization      -0.0014593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64245520
  -exchange      EXHF   =      2069.64760106
  -V(xc)+E(xc)   XCENC  =      1528.33694444
  PAW double counting   =     61026.77752768   -60418.89399113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70246621
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12568485 eV

  energy without entropy =    -1021.12568485  energy(sigma->0) =    -1021.12568485
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2955
    SETDIJ:  cpu time      3.6895: real time      3.6913
     EDDAV:  cpu time     28.2955: real time     28.3136
       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     32.3425: real time     32.3798

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.8601479E-05  (-0.1147204E-04)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532742 magnetization      -0.0014893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.65514774
  -exchange      EXHF   =      2069.65982151
  -V(xc)+E(xc)   XCENC  =      1528.33851315
  PAW double counting   =     61026.65392691   -60418.77072883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70323295
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12569345 eV

  energy without entropy =    -1021.12569345  energy(sigma->0) =    -1021.12569345
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2945: real time      0.2951
    SETDIJ:  cpu time      3.7188: real time      3.7201
     EDDAV:  cpu time     27.1280: real time     27.1455
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0773
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.2200: real time     31.2399

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.6060506E-05  (-0.5812213E-05)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2534085 magnetization      -0.0015261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64918346
  -exchange      EXHF   =      2069.65301772
  -V(xc)+E(xc)   XCENC  =      1528.33785536
  PAW double counting   =     61026.48289846   -60418.60049529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70094681
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12569951 eV

  energy without entropy =    -1021.12569951  energy(sigma->0) =    -1021.12569951
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2825: real time      0.2951
    SETDIJ:  cpu time      3.7156: real time      3.7174
     EDDAV:  cpu time     26.8905: real time     26.9086
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0767: real time      0.0773
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.9673: real time     31.0004

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.3813386E-05  (-0.3288915E-05)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2533865 magnetization      -0.0015476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64561024
  -exchange      EXHF   =      2069.65505818
  -V(xc)+E(xc)   XCENC  =      1528.33792084
  PAW double counting   =     61026.46381749   -60418.58197459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70606950
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12570332 eV

  energy without entropy =    -1021.12570332  energy(sigma->0) =    -1021.12570332
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2932
    SETDIJ:  cpu time      3.7216: real time      3.7235
     EDDAV:  cpu time     26.7365: real time     26.7540
       DOS:  cpu time      0.0013: 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     30.8155: real time     30.8493

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.3374334E-05  (-0.2188833E-05)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532927 magnetization      -0.0015573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64884953
  -exchange      EXHF   =      2069.65575092
  -V(xc)+E(xc)   XCENC  =      1528.33810835
  PAW double counting   =     61026.39271241   -60418.51097380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70360955
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12570670 eV

  energy without entropy =    -1021.12570670  energy(sigma->0) =    -1021.12570670
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2951
    SETDIJ:  cpu time      3.7210: real time      3.7222
     EDDAV:  cpu time     25.6939: real time     25.7103
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.7722: real time     29.8067

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2638411E-05  (-0.1547745E-05)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532693 magnetization      -0.0015564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64827815
  -exchange      EXHF   =      2069.65533100
  -V(xc)+E(xc)   XCENC  =      1528.33816222
  PAW double counting   =     61026.38794408   -60418.50660522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70341777
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12570933 eV

  energy without entropy =    -1021.12570933  energy(sigma->0) =    -1021.12570933
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2946
    SETDIJ:  cpu time      3.7185: real time      3.7203
     EDDAV:  cpu time     25.4141: real time     25.4315
       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     29.4909: real time     29.5249

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.2544480E-05  (-0.1369149E-05)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532836 magnetization      -0.0015631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64822594
  -exchange      EXHF   =      2069.65525793
  -V(xc)+E(xc)   XCENC  =      1528.33819414
  PAW double counting   =     61026.37758570   -60418.49648059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70319763
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12571188 eV

  energy without entropy =    -1021.12571188  energy(sigma->0) =    -1021.12571188
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2944: real time      0.2945
    SETDIJ:  cpu time      3.7232: real time      3.7251
     EDDAV:  cpu time     25.2832: real time     25.3012
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0770: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.3799: real time     29.3999

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2446245E-05  (-0.1274285E-05)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532809 magnetization      -0.0015624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64802439
  -exchange      EXHF   =      2069.65527146
  -V(xc)+E(xc)   XCENC  =      1528.33821011
  PAW double counting   =     61026.37183589   -60418.49082069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70334122
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12571432 eV

  energy without entropy =    -1021.12571432  energy(sigma->0) =    -1021.12571432
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2936
    SETDIJ:  cpu time      3.7147: real time      3.7168
     EDDAV:  cpu time     25.1917: real time     25.2110
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.2635: real time     29.3008

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.2339544E-05  (-0.1210758E-05)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532732 magnetization      -0.0015854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64780221
  -exchange      EXHF   =      2069.65529505
  -V(xc)+E(xc)   XCENC  =      1528.33822636
  PAW double counting   =     61026.36787444   -60418.48691372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70355109
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12571666 eV

  energy without entropy =    -1021.12571666  energy(sigma->0) =    -1021.12571666
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2770: real time      0.2945
    SETDIJ:  cpu time      3.6929: real time      3.6943
     EDDAV:  cpu time     25.2299: real time     25.2490
       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     29.2783: real time     29.3163

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2237876E-05  (-0.1154403E-05)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532756 magnetization      -0.0015889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64757611
  -exchange      EXHF   =      2069.65531471
  -V(xc)+E(xc)   XCENC  =      1528.33823536
  PAW double counting   =     61026.36621634   -60418.48529150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70377220
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12571890 eV

  energy without entropy =    -1021.12571890  energy(sigma->0) =    -1021.12571890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2969
    SETDIJ:  cpu time      3.7141: real time      3.7161
     EDDAV:  cpu time     25.1209: real time     25.1377
       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     29.1934: real time     29.2303

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.2145285E-05  (-0.1104801E-05)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532831 magnetization      -0.0015937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64737403
  -exchange      EXHF   =      2069.65531316
  -V(xc)+E(xc)   XCENC  =      1528.33824142
  PAW double counting   =     61026.36456753   -60418.48365984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70396380
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12572105 eV

  energy without entropy =    -1021.12572105  energy(sigma->0) =    -1021.12572105
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2944
    SETDIJ:  cpu time      3.7309: real time      3.7329
     EDDAV:  cpu time     25.3216: real time     25.3393
       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     29.4097: real time     29.4453

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2053091E-05  (-0.1053999E-05)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532753 magnetization      -0.0015953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64716656
  -exchange      EXHF   =      2069.65531182
  -V(xc)+E(xc)   XCENC  =      1528.33823898
  PAW double counting   =     61026.36366768   -60418.48274556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70418397
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12572310 eV

  energy without entropy =    -1021.12572310  energy(sigma->0) =    -1021.12572310
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2956
    SETDIJ:  cpu time      3.6996: real time      3.7010
     EDDAV:  cpu time     25.1654: real time     25.1824
       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     29.2386: real time     29.2576

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1956309E-05  (-0.1002666E-05)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532826 magnetization      -0.0015976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64692881
  -exchange      EXHF   =      2069.65529644
  -V(xc)+E(xc)   XCENC  =      1528.33823911
  PAW double counting   =     61026.36391710   -60418.48299445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70440896
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12572506 eV

  energy without entropy =    -1021.12572506  energy(sigma->0) =    -1021.12572506
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2951
    SETDIJ:  cpu time      3.7211: real time      3.7231
     EDDAV:  cpu time     25.2473: real time     25.2634
       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     29.3277: real time     29.3605

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1870717E-05  (-0.9571249E-06)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532846 magnetization      -0.0016000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64673190
  -exchange      EXHF   =      2069.65530097
  -V(xc)+E(xc)   XCENC  =      1528.33823730
  PAW double counting   =     61026.36407207   -60418.48313076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70462911
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12572693 eV

  energy without entropy =    -1021.12572693  energy(sigma->0) =    -1021.12572693
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2938: real time      0.2939
    SETDIJ:  cpu time      3.7210: real time      3.7228
     EDDAV:  cpu time     25.0903: real time     25.1064
       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     29.1848: real time     29.2027

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1790368E-05  (-0.9177773E-06)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532865 magnetization      -0.0016050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64656523
  -exchange      EXHF   =      2069.65529964
  -V(xc)+E(xc)   XCENC  =      1528.33823493
  PAW double counting   =     61026.36416694   -60418.48321061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70480889
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12572872 eV

  energy without entropy =    -1021.12572872  energy(sigma->0) =    -1021.12572872
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2956
    SETDIJ:  cpu time      3.6910: real time      3.6924
     EDDAV:  cpu time     25.0064: real time     25.0226
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.0558: real time     29.0889

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1713290E-05  (-0.8780756E-06)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532887 magnetization      -0.0016064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64642737
  -exchange      EXHF   =      2069.65530381
  -V(xc)+E(xc)   XCENC  =      1528.33823126
  PAW double counting   =     61026.36466965   -60418.48369709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70496519
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12573043 eV

  energy without entropy =    -1021.12573043  energy(sigma->0) =    -1021.12573043
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2774: real time      0.2962
    SETDIJ:  cpu time      3.7168: real time      3.7181
     EDDAV:  cpu time     25.0489: real time     25.0663
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.1223: real time     29.1598

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1641822E-05  (-0.8409116E-06)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532934 magnetization      -0.0016082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64632472
  -exchange      EXHF   =      2069.65530449
  -V(xc)+E(xc)   XCENC  =      1528.33822901
  PAW double counting   =     61026.36507295   -60418.48408664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70508167
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12573207 eV

  energy without entropy =    -1021.12573207  energy(sigma->0) =    -1021.12573207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2953
    SETDIJ:  cpu time      3.7194: real time      3.7208
     EDDAV:  cpu time     25.1357: real time     25.1521
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0762: real time      0.0763
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.2120: real time     29.2464

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1572251E-05  (-0.8058041E-06)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532919 magnetization      -0.0016065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64624200
  -exchange      EXHF   =      2069.65530912
  -V(xc)+E(xc)   XCENC  =      1528.33822534
  PAW double counting   =     61026.36563741   -60418.48463023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70518779
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12573365 eV

  energy without entropy =    -1021.12573365  energy(sigma->0) =    -1021.12573365
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2938: real time      0.2940
    SETDIJ:  cpu time      3.6945: real time      3.6963
     EDDAV:  cpu time     25.1013: real time     25.1183
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.1680: real time     29.1870

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1504910E-05  (-0.7724368E-06)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532940 magnetization      -0.0016099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64616662
  -exchange      EXHF   =      2069.65530618
  -V(xc)+E(xc)   XCENC  =      1528.33822419
  PAW double counting   =     61026.36622235   -60418.48520471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70527105
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12573515 eV

  energy without entropy =    -1021.12573515  energy(sigma->0) =    -1021.12573515
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2962: real time      0.2963
    SETDIJ:  cpu time      3.7157: real time      3.7177
     EDDAV:  cpu time     25.0785: real time     25.0974
       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     29.1689: real time     29.1900

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1440519E-05  (-0.7382483E-06)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532955 magnetization      -0.0016113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64610340
  -exchange      EXHF   =      2069.65530735
  -V(xc)+E(xc)   XCENC  =      1528.33822046
  PAW double counting   =     61026.36689240   -60418.48586097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70534694
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12573659 eV

  energy without entropy =    -1021.12573659  energy(sigma->0) =    -1021.12573659
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2954
    SETDIJ:  cpu time      3.7165: real time      3.7184
     EDDAV:  cpu time     25.1484: real time     25.1654
       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     29.2224: real time     29.2579

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1380141E-05  (-0.7064673E-06)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2532994 magnetization      -0.0016124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64605987
  -exchange      EXHF   =      2069.65530858
  -V(xc)+E(xc)   XCENC  =      1528.33821909
  PAW double counting   =     61026.36741369   -60418.48637166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70540231
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12573797 eV

  energy without entropy =    -1021.12573797  energy(sigma->0) =    -1021.12573797
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2945: real time      0.2951
    SETDIJ:  cpu time      3.7252: real time      3.7265
     EDDAV:  cpu time     25.1370: real time     25.1546
       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     29.2361: real time     29.2556

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1320745E-05  (-0.6765007E-06)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2533002 magnetization      -0.0016135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64602797
  -exchange      EXHF   =      2069.65531442
  -V(xc)+E(xc)   XCENC  =      1528.33821610
  PAW double counting   =     61026.36802750   -60418.48696953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70545432
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12573929 eV

  energy without entropy =    -1021.12573929  energy(sigma->0) =    -1021.12573929
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2942
    SETDIJ:  cpu time      3.7224: real time      3.7243
     EDDAV:  cpu time     25.1085: real time     25.1272
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0761: real time      0.0762
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.1897: real time     29.2240

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1266980E-05  (-0.6497965E-06)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2533024 magnetization      -0.0016147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64600781
  -exchange      EXHF   =      2069.65531421
  -V(xc)+E(xc)   XCENC  =      1528.33821455
  PAW double counting   =     61026.36845539   -60418.48738641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70548501
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12574056 eV

  energy without entropy =    -1021.12574056  energy(sigma->0) =    -1021.12574056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2956
    SETDIJ:  cpu time      3.7196: real time      3.7215
     EDDAV:  cpu time     25.1564: real time     25.1733
       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     29.2334: real time     29.2697

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1215096E-05  (-0.6239593E-06)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2533032 magnetization      -0.0016154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64599675
  -exchange      EXHF   =      2069.65531890
  -V(xc)+E(xc)   XCENC  =      1528.33821221
  PAW double counting   =     61026.36899232   -60418.48791094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70551202
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12574177 eV

  energy without entropy =    -1021.12574177  energy(sigma->0) =    -1021.12574177
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2940: real time      0.2941
    SETDIJ:  cpu time      3.7182: real time      3.7200
     EDDAV:  cpu time     25.1647: real time     25.1807
       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     29.2554: real time     29.2733

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1163813E-05  (-0.5956112E-06)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2533065 magnetization      -0.0016158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64598612
  -exchange      EXHF   =      2069.65531966
  -V(xc)+E(xc)   XCENC  =      1528.33821068
  PAW double counting   =     61026.36942325   -60418.48833258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70553233
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12574294 eV

  energy without entropy =    -1021.12574294  energy(sigma->0) =    -1021.12574294
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2772: real time      0.2959
    SETDIJ:  cpu time      3.7148: real time      3.7163
     EDDAV:  cpu time     25.1444: real time     25.1616
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0761: real time      0.0761
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.2147: real time     29.2521

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1113873E-05  (-0.5711598E-06)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2533066 magnetization      -0.0016161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64598446
  -exchange      EXHF   =      2069.65532668
  -V(xc)+E(xc)   XCENC  =      1528.33820893
  PAW double counting   =     61026.36990675   -60418.48880339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70555307
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12574405 eV

  energy without entropy =    -1021.12574405  energy(sigma->0) =    -1021.12574405
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2943: real time      0.2945
    SETDIJ:  cpu time      3.7162: real time      3.7182
     EDDAV:  cpu time     25.0972: real time     25.1140
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0776: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.1874: real time     29.2063

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.1067024E-05  (-0.5472081E-06)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2533092 magnetization      -0.0016165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64598436
  -exchange      EXHF   =      2069.65532731
  -V(xc)+E(xc)   XCENC  =      1528.33820777
  PAW double counting   =     61026.37030429   -60418.48919316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70556148
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12574512 eV

  energy without entropy =    -1021.12574512  energy(sigma->0) =    -1021.12574512
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2939
    SETDIJ:  cpu time      3.6999: real time      3.7017
     EDDAV:  cpu time     25.0721: real time     25.0895
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0774
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.1311: real time     29.1644

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.1025425E-05  (-0.5267792E-06)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2533093 magnetization      -0.0016177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64598769
  -exchange      EXHF   =      2069.65533036
  -V(xc)+E(xc)   XCENC  =      1528.33820574
  PAW double counting   =     61026.37065422   -60418.48953347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70556982
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12574614 eV

  energy without entropy =    -1021.12574614  energy(sigma->0) =    -1021.12574614
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2950
    SETDIJ:  cpu time      3.7238: real time      3.7256
     EDDAV:  cpu time     24.9403: real time     24.9576
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     28.9465: real time     28.9795

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.9824944E-06  (-0.5038647E-06)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2533093 magnetization      -0.0016177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.76180349
  -Hartree energ DENC   =    -10752.64598843
  -exchange      EXHF   =      2069.65533321
  -V(xc)+E(xc)   XCENC  =      1528.33820433
  PAW double counting   =     61026.37107601   -60418.48994845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.70557831
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12574713 eV

  energy without entropy =    -1021.12574713  energy(sigma->0) =    -1021.12574713
  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 -73.5312       2 -73.6199       3 -73.5792       4 -73.6710       5 -73.7147
       6 -73.6567       7 -73.6630       8 -73.6002       9 -69.8214      10 -73.6505
      11 -73.7029      12 -73.7312      13 -73.6643      14 -73.6466      15 -73.6062
      16 -73.6222      17 -69.8417      18 -73.5788      19 -73.6869      20 -73.5387
      21 -73.4951      22 -73.6335      23 -73.6800      24 -73.7103      25 -73.6853
      26 -73.6270      27 -73.7665      28 -73.7147      29 -73.7339      30 -73.7078
      31 -73.6527      32 -73.7212      33 -61.2550      34 -61.2139      35 -61.3757
      36 -61.2893      37 -61.3407      38 -61.2904      39 -61.3342      40 -61.2872
      41 -61.2370      42 -61.4118      43 -61.2267      44 -61.1741      45 -61.2118
      46 -61.1304      47 -61.3124      48 -61.2338      49 -61.2921      50 -61.3536
      51 -61.2300      52 -61.2505      53 -61.3409      54 -61.1377      55 -61.2327
      56 -61.2430      57 -61.3235      58 -61.3886      59 -61.1920      60 -61.1167
      61 -61.1792      62 -61.2132      63 -61.1050      64 -61.2465      65 -61.1782
      66 -61.2209      67 -61.2202      68 -61.0405      69 -61.2162      70 -61.2816
      71 -61.0997      72 -61.1457      73 -61.2246      74 -61.3202      75 -61.2790
      76 -61.3065      77 -61.2740      78 -61.1674      79 -61.1770      80 -61.1031
      81 -61.1586      82 -61.5219      83 -61.2653      84 -61.4754      85 -61.3293
      86 -61.2610      87 -61.2490      88 -61.3250      89 -61.1973      90 -61.3657
      91 -61.2306      92 -61.3138      93 -61.2149      94 -61.2342      95 -61.3101



 E-fermi :   7.9410     XC(G=0):  -9.3668     alpha+bet :-16.8580

 Fermi energy:         7.9845220318

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5363      1.00000
      2     -30.3988      1.00000
      3     -30.3930      1.00000
      4     -30.3867      1.00000
      5     -30.3816      1.00000
      6     -30.3738      1.00000
      7     -30.3514      1.00000
      8     -30.3334      1.00000
      9     -30.3277      1.00000
     10     -30.3146      1.00000
     11     -30.3086      1.00000
     12     -30.2979      1.00000
     13     -30.2966      1.00000
     14     -30.2929      1.00000
     15     -30.2832      1.00000
     16     -30.2760      1.00000
     17     -30.2738      1.00000
     18     -30.2707      1.00000
     19     -30.2652      1.00000
     20     -30.2522      1.00000
     21     -30.2402      1.00000
     22     -30.2298      1.00000
     23     -30.2167      1.00000
     24     -30.2137      1.00000
     25     -30.2032      1.00000
     26     -30.1888      1.00000
     27     -30.1831      1.00000
     28     -30.1764      1.00000
     29     -30.1580      1.00000
     30     -30.1430      1.00000
     31     -28.3284      1.00000
     32     -27.9332      1.00000
     33     -16.1053      1.00000
     34     -16.0501      1.00000
     35     -16.0447      1.00000
     36     -15.7747      1.00000
     37     -15.7006      1.00000
     38     -15.6952      1.00000
     39     -15.6881      1.00000
     40     -15.4336      1.00000
     41     -15.3262      1.00000
     42     -15.3064      1.00000
     43     -15.2886      1.00000
     44     -15.2678      1.00000
     45     -15.2605      1.00000
     46     -15.2530      1.00000
     47     -15.2426      1.00000
     48     -15.2240      1.00000
     49     -15.2069      1.00000
     50     -15.1896      1.00000
     51     -15.1774      1.00000
     52     -15.1677      1.00000
     53     -15.1638      1.00000
     54     -15.1570      1.00000
     55     -15.1485      1.00000
     56     -15.1379      1.00000
     57     -15.1368      1.00000
     58     -15.1243      1.00000
     59     -15.1163      1.00000
     60     -15.1025      1.00000
     61     -15.0951      1.00000
     62     -15.0817      1.00000
     63     -15.0662      1.00000
     64     -15.0232      1.00000
     65     -14.9955      1.00000
     66     -14.9245      1.00000
     67     -14.8796      1.00000
     68     -14.8656      1.00000
     69     -14.5939      1.00000
     70     -14.4365      1.00000
     71     -14.4358      1.00000
     72     -14.4254      1.00000
     73     -14.3822      1.00000
     74     -14.3609      1.00000
     75     -14.3497      1.00000
     76     -14.3159      1.00000
     77     -14.2731      1.00000
     78     -14.2642      1.00000
     79     -14.2565      1.00000
     80     -14.2239      1.00000
     81     -13.8517      1.00000
     82     -13.2803      1.00000
     83     -13.1882      1.00000
     84     -13.1773      1.00000
     85     -13.1687      1.00000
     86     -13.1617      1.00000
     87     -13.1303      1.00000
     88     -13.1245      1.00000
     89     -12.9967      1.00000
     90     -12.7917      1.00000
     91     -12.7721      1.00000
     92     -12.7636      1.00000
     93     -12.7499      1.00000
     94     -12.7367      1.00000
     95     -12.3579      1.00000
     96     -12.0807      1.00000
     97     -12.0636      1.00000
     98     -12.0559      1.00000
     99     -12.0342      1.00000
    100     -12.0304      1.00000
    101     -12.0238      1.00000
    102     -12.0060      1.00000
    103     -11.9926      1.00000
    104     -11.9625      1.00000
    105     -11.9419      1.00000
    106     -11.8833      1.00000
    107     -11.8586      1.00000
    108     -11.7090      1.00000
    109     -11.7060      1.00000
    110     -11.6953      1.00000
    111     -11.6894      1.00000
    112     -11.6837      1.00000
    113     -11.6725      1.00000
    114     -11.6690      1.00000
    115     -11.6632      1.00000
    116     -11.6617      1.00000
    117     -11.6446      1.00000
    118     -11.6316      1.00000
    119     -11.6311      1.00000
    120     -11.6245      1.00000
    121     -11.6227      1.00000
    122     -11.6204      1.00000
    123     -11.6119      1.00000
    124     -11.6040      1.00000
    125     -11.5977      1.00000
    126     -11.5935      1.00000
    127     -11.5911      1.00000
    128     -11.5861      1.00000
    129     -11.5833      1.00000
    130     -11.5811      1.00000
    131     -11.5712      1.00000
    132     -11.5628      1.00000
    133     -11.5582      1.00000
    134     -11.3986      1.00000
    135     -11.3857      1.00000
    136     -11.3445      1.00000
    137     -11.3290      1.00000
    138     -11.0483      1.00000
    139     -10.9934      1.00000
    140     -10.9303      1.00000
    141     -10.9279      1.00000
    142     -10.6673      1.00000
    143     -10.3948      1.00000
    144     -10.0934      1.00000
    145     -10.0639      1.00000
    146     -10.0505      1.00000
    147     -10.0351      1.00000
    148     -10.0223      1.00000
    149      -9.9832      1.00000
    150      -9.9493      1.00000
    151      -9.9366      1.00000
    152      -9.9261      1.00000
    153      -9.9036      1.00000
    154      -9.8491      1.00000
    155      -9.6512      1.00000
    156      -9.6070      1.00000
    157      -9.5727      1.00000
    158      -9.5631      1.00000
    159      -9.5590      1.00000
    160      -9.5269      1.00000
    161      -9.5110      1.00000
    162      -9.5087      1.00000
    163      -9.4917      1.00000
    164      -9.4577      1.00000
    165      -9.4369      1.00000
    166      -9.4325      1.00000
    167      -9.4094      1.00000
    168      -9.3747      1.00000
    169      -9.3591      1.00000
    170      -9.3415      1.00000
    171      -9.2889      1.00000
    172      -9.2876      1.00000
    173      -9.2725      1.00000
    174      -9.2459      1.00000
    175      -9.2338      1.00000
    176      -9.2267      1.00000
    177      -9.2084      1.00000
    178      -9.1638      1.00000
    179      -9.0149      1.00000
    180      -8.9998      1.00000
    181      -8.9888      1.00000
    182      -8.8664      1.00000
    183      -8.8628      1.00000
    184      -8.7776      1.00000
    185      -8.6070      1.00000
    186      -8.4272      1.00000
    187      -8.4045      1.00000
    188      -8.3954      1.00000
    189      -7.7807      1.00000
    190      -7.6732      1.00000
    191      -7.6679      1.00000
    192       0.2603      1.00000
    193       0.2633      1.00000
    194       0.2658      1.00000
    195       0.2676      1.00000
    196       0.2744      1.00000
    197       0.2822      1.00000
    198       1.1627      1.00000
    199       1.1749      1.00000
    200       1.1929      1.00000
    201       1.2053      1.00000
    202       1.2223      1.00000
    203       1.2346      1.00000
    204       1.2441      1.00000
    205       1.2482      1.00000
    206       1.2596      1.00000
    207       1.2619      1.00000
    208       1.2843      1.00000
    209       1.3138      1.00000
    210       1.3240      1.00000
    211       1.3261      1.00000
    212       1.3378      1.00000
    213       1.3413      1.00000
    214       1.3565      1.00000
    215       1.3589      1.00000
    216       1.3693      1.00000
    217       1.3779      1.00000
    218       1.3914      1.00000
    219       1.3958      1.00000
    220       1.4189      1.00000
    221       1.4547      1.00000
    222       1.4599      1.00000
    223       1.4710      1.00000
    224       1.5871      1.00000
    225       1.5957      1.00000
    226       1.6084      1.00000
    227       1.6174      1.00000
    228       1.6232      1.00000
    229       1.6341      1.00000
    230       1.6372      1.00000
    231       1.6493      1.00000
    232       1.6636      1.00000
    233       1.6738      1.00000
    234       1.6784      1.00000
    235       1.6853      1.00000
    236       1.6960      1.00000
    237       1.7014      1.00000
    238       1.7060      1.00000
    239       1.7183      1.00000
    240       1.7311      1.00000
    241       1.7322      1.00000
    242       1.7352      1.00000
    243       1.7479      1.00000
    244       1.7944      1.00000
    245       1.8163      1.00000
    246       1.8341      1.00000
    247       1.8587      1.00000
    248       1.8819      1.00000
    249       1.9044      1.00000
    250       1.9158      1.00000
    251       1.9755      1.00000
    252       1.9858      1.00000
    253       2.0030      1.00000
    254       2.0097      1.00000
    255       2.0333      1.00000
    256       2.0419      1.00000
    257       2.1000      1.00000
    258       2.1126      1.00000
    259       2.1366      1.00000
    260       2.1508      1.00000
    261       2.1902      1.00000
    262       2.1980      1.00000
    263       2.2370      1.00000
    264       2.2467      1.00000
    265       2.2499      1.00000
    266       2.4853      1.00000
    267       2.5042      1.00000
    268       2.5053      1.00000
    269       2.5098      1.00000
    270       2.5179      1.00000
    271       2.5215      1.00000
    272       2.5423      1.00000
    273       2.5547      1.00000
    274       2.5635      1.00000
    275       2.6781      1.00000
    276       2.6950      1.00000
    277       2.7035      1.00000
    278       2.8768      1.00000
    279       2.9557      1.00000
    280       2.9709      1.00000
    281       2.9883      1.00000
    282       2.9977      1.00000
    283       3.0161      1.00000
    284       3.0353      1.00000
    285       3.0421      1.00000
    286       3.0713      1.00000
    287       3.0937      1.00000
    288       3.1146      1.00000
    289       3.1211      1.00000
    290       3.1318      1.00000
    291       3.1547      1.00000
    292       3.1870      1.00000
    293       3.1915      1.00000
    294       3.1996      1.00000
    295       3.2253      1.00000
    296       3.2351      1.00000
    297       3.2365      1.00000
    298       3.2637      1.00000
    299       3.2693      1.00000
    300       3.2804      1.00000
    301       3.2932      1.00000
    302       3.3038      1.00000
    303       3.3053      1.00000
    304       3.3264      1.00000
    305       3.3307      1.00000
    306       3.3405      1.00000
    307       3.3504      1.00000
    308       3.3597      1.00000
    309       3.3680      1.00000
    310       3.3735      1.00000
    311       3.3864      1.00000
    312       3.3967      1.00000
    313       3.4454      1.00000
    314       3.4495      1.00000
    315       3.4581      1.00000
    316       3.4646      1.00000
    317       3.4760      1.00000
    318       3.5213      1.00000
    319       3.5243      1.00000
    320       3.5368      1.00000
    321       3.5453      1.00000
    322       3.5811      1.00000
    323       3.5998      1.00000
    324       3.6121      1.00000
    325       3.6205      1.00000
    326       3.6323      1.00000
    327       3.6793      1.00000
    328       3.7086      1.00000
    329       3.7136      1.00000
    330       3.7336      1.00000
    331       3.7497      1.00000
    332       3.7836      1.00000
    333       3.7940      1.00000
    334       3.8202      1.00000
    335       3.8358      1.00000
    336       3.8440      1.00000
    337       3.8558      1.00000
    338       3.8644      1.00000
    339       3.8777      1.00000
    340       3.8889      1.00000
    341       3.8916      1.00000
    342       3.9041      1.00000
    343       3.9057      1.00000
    344       3.9083      1.00000
    345       3.9167      1.00000
    346       3.9265      1.00000
    347       3.9303      1.00000
    348       3.9412      1.00000
    349       3.9538      1.00000
    350       3.9837      1.00000
    351       4.0033      1.00000
    352       4.0112      1.00000
    353       4.0180      1.00000
    354       4.0962      1.00000
    355       4.1025      1.00000
    356       4.1072      1.00000
    357       4.3127      1.00000
    358       4.3580      1.00000
    359       4.3958      1.00000
    360       4.4005      1.00000
    361       4.4061      1.00000
    362       4.4206      1.00000
    363       4.4409      1.00000
    364       4.4496      1.00000
    365       4.4655      1.00000
    366       4.4670      1.00000
    367       4.4753      1.00000
    368       4.4846      1.00000
    369       4.6346      1.00000
    370       4.6460      1.00000
    371       4.6517      1.00000
    372       4.7193      1.00000
    373       4.7259      1.00000
    374       4.7305      1.00000
    375       4.7325      1.00000
    376       4.7448      1.00000
    377       4.7671      1.00000
    378       4.7743      1.00000
    379       4.7828      1.00000
    380       4.7958      1.00000
    381       7.7558      1.00000
    382       8.4601      0.00000
    383       8.4626      0.00000
    384       8.4802      0.00000
    385       8.4912      0.00000
    386       8.5445      0.00000
    387       8.5582      0.00000
    388       8.5601      0.00000
    389       8.5652      0.00000
    390       8.5678      0.00000
    391       8.5794      0.00000
    392       8.6186      0.00000
    393       8.6284      0.00000
    394       8.6363      0.00000
    395       8.6379      0.00000
    396       8.6445      0.00000
    397       8.6470      0.00000
    398       8.6505      0.00000
    399       8.6510      0.00000
    400       8.6561      0.00000
    401       8.6570      0.00000
    402       8.6597      0.00000
    403       8.6722      0.00000
    404       8.6765      0.00000
    405       8.6780      0.00000
    406       8.6842      0.00000
    407       8.6917      0.00000
    408       8.6957      0.00000
    409       8.7058      0.00000
    410       8.7141      0.00000
    411       8.7387      0.00000
    412       8.7466      0.00000
    413       8.7558      0.00000
    414       8.7591      0.00000
    415       8.7644      0.00000
    416       8.7666      0.00000
    417       8.7682      0.00000
    418       8.7703      0.00000
    419       8.7714      0.00000
    420       8.7749      0.00000
    421       8.7786      0.00000
    422       8.7806      0.00000
    423       8.7827      0.00000
    424       8.7847      0.00000
    425       8.7857      0.00000
    426       8.7884      0.00000
    427       8.7896      0.00000
    428       8.7919      0.00000
    429       8.7959      0.00000
    430       8.8001      0.00000
    431       8.8034      0.00000
    432       8.8107      0.00000
    433       8.8180      0.00000
    434       8.8260      0.00000
    435       8.8280      0.00000
    436       8.8299      0.00000
    437       8.8371      0.00000
    438       8.8438      0.00000
    439       8.8527      0.00000
    440       8.8561      0.00000
    441       8.8631      0.00000
    442       8.8714      0.00000
    443       8.8746      0.00000
    444       8.8816      0.00000
    445       8.8845      0.00000
    446       8.8887      0.00000
    447       8.8904      0.00000
    448       8.8925      0.00000
    449       8.8991      0.00000
    450       8.9044      0.00000
    451       8.9138      0.00000
    452       8.9308      0.00000
    453       8.9371      0.00000
    454       8.9430      0.00000
    455       8.9456      0.00000
    456       8.9532      0.00000
    457       8.9598      0.00000
    458       8.9634      0.00000
    459       8.9669      0.00000
    460       8.9708      0.00000
    461       8.9709      0.00000
    462       8.9738      0.00000
    463       8.9809      0.00000
    464       8.9879      0.00000
 Fermi energy:         7.9410235971

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5364      1.00000
      2     -30.3992      1.00000
      3     -30.3931      1.00000
      4     -30.3866      1.00000
      5     -30.3816      1.00000
      6     -30.3740      1.00000
      7     -30.3517      1.00000
      8     -30.3336      1.00000
      9     -30.3279      1.00000
     10     -30.3144      1.00000
     11     -30.3081      1.00000
     12     -30.2981      1.00000
     13     -30.2967      1.00000
     14     -30.2937      1.00000
     15     -30.2831      1.00000
     16     -30.2763      1.00000
     17     -30.2741      1.00000
     18     -30.2715      1.00000
     19     -30.2664      1.00000
     20     -30.2512      1.00000
     21     -30.2384      1.00000
     22     -30.2296      1.00000
     23     -30.2173      1.00000
     24     -30.2139      1.00000
     25     -30.2028      1.00000
     26     -30.1885      1.00000
     27     -30.1836      1.00000
     28     -30.1758      1.00000
     29     -30.1574      1.00000
     30     -30.1389      1.00000
     31     -28.3615      1.00000
     32     -27.9035      1.00000
     33     -16.1053      1.00000
     34     -16.0502      1.00000
     35     -16.0447      1.00000
     36     -15.7746      1.00000
     37     -15.7007      1.00000
     38     -15.6955      1.00000
     39     -15.6880      1.00000
     40     -15.4335      1.00000
     41     -15.3261      1.00000
     42     -15.3063      1.00000
     43     -15.2886      1.00000
     44     -15.2678      1.00000
     45     -15.2604      1.00000
     46     -15.2527      1.00000
     47     -15.2426      1.00000
     48     -15.2242      1.00000
     49     -15.2070      1.00000
     50     -15.1900      1.00000
     51     -15.1774      1.00000
     52     -15.1678      1.00000
     53     -15.1637      1.00000
     54     -15.1567      1.00000
     55     -15.1487      1.00000
     56     -15.1381      1.00000
     57     -15.1368      1.00000
     58     -15.1243      1.00000
     59     -15.1162      1.00000
     60     -15.1025      1.00000
     61     -15.0950      1.00000
     62     -15.0809      1.00000
     63     -15.0678      1.00000
     64     -15.0227      1.00000
     65     -14.9948      1.00000
     66     -14.9224      1.00000
     67     -14.8803      1.00000
     68     -14.8673      1.00000
     69     -14.5936      1.00000
     70     -14.4364      1.00000
     71     -14.4363      1.00000
     72     -14.4254      1.00000
     73     -14.3817      1.00000
     74     -14.3604      1.00000
     75     -14.3503      1.00000
     76     -14.3162      1.00000
     77     -14.2771      1.00000
     78     -14.2602      1.00000
     79     -14.2584      1.00000
     80     -14.2223      1.00000
     81     -13.8512      1.00000
     82     -13.2804      1.00000
     83     -13.1884      1.00000
     84     -13.1776      1.00000
     85     -13.1686      1.00000
     86     -13.1619      1.00000
     87     -13.1303      1.00000
     88     -13.1242      1.00000
     89     -12.9968      1.00000
     90     -12.7917      1.00000
     91     -12.7712      1.00000
     92     -12.7649      1.00000
     93     -12.7497      1.00000
     94     -12.7370      1.00000
     95     -12.3582      1.00000
     96     -12.0807      1.00000
     97     -12.0636      1.00000
     98     -12.0572      1.00000
     99     -12.0331      1.00000
    100     -12.0312      1.00000
    101     -12.0226      1.00000
    102     -12.0062      1.00000
    103     -11.9921      1.00000
    104     -11.9631      1.00000
    105     -11.9423      1.00000
    106     -11.8823      1.00000
    107     -11.8586      1.00000
    108     -11.7089      1.00000
    109     -11.7059      1.00000
    110     -11.6955      1.00000
    111     -11.6893      1.00000
    112     -11.6840      1.00000
    113     -11.6723      1.00000
    114     -11.6686      1.00000
    115     -11.6632      1.00000
    116     -11.6616      1.00000
    117     -11.6444      1.00000
    118     -11.6318      1.00000
    119     -11.6310      1.00000
    120     -11.6249      1.00000
    121     -11.6225      1.00000
    122     -11.6204      1.00000
    123     -11.6122      1.00000
    124     -11.6049      1.00000
    125     -11.5974      1.00000
    126     -11.5931      1.00000
    127     -11.5908      1.00000
    128     -11.5862      1.00000
    129     -11.5832      1.00000
    130     -11.5807      1.00000
    131     -11.5700      1.00000
    132     -11.5626      1.00000
    133     -11.5577      1.00000
    134     -11.3991      1.00000
    135     -11.3857      1.00000
    136     -11.3471      1.00000
    137     -11.3263      1.00000
    138     -11.0478      1.00000
    139     -10.9995      1.00000
    140     -10.9400      1.00000
    141     -10.9196      1.00000
    142     -10.6798      1.00000
    143     -10.3817      1.00000
    144     -10.0933      1.00000
    145     -10.0637      1.00000
    146     -10.0505      1.00000
    147     -10.0355      1.00000
    148     -10.0192      1.00000
    149      -9.9816      1.00000
    150      -9.9461      1.00000
    151      -9.9313      1.00000
    152      -9.9300      1.00000
    153      -9.9105      1.00000
    154      -9.8482      1.00000
    155      -9.6476      1.00000
    156      -9.6076      1.00000
    157      -9.5749      1.00000
    158      -9.5640      1.00000
    159      -9.5597      1.00000
    160      -9.5289      1.00000
    161      -9.5125      1.00000
    162      -9.5099      1.00000
    163      -9.4904      1.00000
    164      -9.4545      1.00000
    165      -9.4373      1.00000
    166      -9.4329      1.00000
    167      -9.4151      1.00000
    168      -9.3744      1.00000
    169      -9.3583      1.00000
    170      -9.3416      1.00000
    171      -9.2892      1.00000
    172      -9.2851      1.00000
    173      -9.2722      1.00000
    174      -9.2501      1.00000
    175      -9.2350      1.00000
    176      -9.2242      1.00000
    177      -9.2090      1.00000
    178      -9.1632      1.00000
    179      -9.0226      1.00000
    180      -9.0118      1.00000
    181      -9.0043      1.00000
    182      -8.8539      1.00000
    183      -8.8411      1.00000
    184      -8.7874      1.00000
    185      -8.6063      1.00000
    186      -8.4184      1.00000
    187      -8.4036      1.00000
    188      -8.3922      1.00000
    189      -7.7798      1.00000
    190      -7.6725      1.00000
    191      -7.6658      1.00000
    192       0.2605      1.00000
    193       0.2629      1.00000
    194       0.2658      1.00000
    195       0.2675      1.00000
    196       0.2744      1.00000
    197       0.2822      1.00000
    198       1.1627      1.00000
    199       1.1746      1.00000
    200       1.1929      1.00000
    201       1.2048      1.00000
    202       1.2226      1.00000
    203       1.2344      1.00000
    204       1.2448      1.00000
    205       1.2478      1.00000
    206       1.2595      1.00000
    207       1.2620      1.00000
    208       1.2844      1.00000
    209       1.3139      1.00000
    210       1.3237      1.00000
    211       1.3261      1.00000
    212       1.3376      1.00000
    213       1.3420      1.00000
    214       1.3562      1.00000
    215       1.3583      1.00000
    216       1.3695      1.00000
    217       1.3779      1.00000
    218       1.3917      1.00000
    219       1.3956      1.00000
    220       1.4179      1.00000
    221       1.4551      1.00000
    222       1.4598      1.00000
    223       1.4709      1.00000
    224       1.5874      1.00000
    225       1.5955      1.00000
    226       1.6087      1.00000
    227       1.6165      1.00000
    228       1.6239      1.00000
    229       1.6332      1.00000
    230       1.6383      1.00000
    231       1.6492      1.00000
    232       1.6634      1.00000
    233       1.6736      1.00000
    234       1.6782      1.00000
    235       1.6850      1.00000
    236       1.6958      1.00000
    237       1.7020      1.00000
    238       1.7061      1.00000
    239       1.7182      1.00000
    240       1.7311      1.00000
    241       1.7322      1.00000
    242       1.7353      1.00000
    243       1.7480      1.00000
    244       1.7943      1.00000
    245       1.8162      1.00000
    246       1.8337      1.00000
    247       1.8578      1.00000
    248       1.8824      1.00000
    249       1.9045      1.00000
    250       1.9158      1.00000
    251       1.9754      1.00000
    252       1.9856      1.00000
    253       2.0025      1.00000
    254       2.0097      1.00000
    255       2.0333      1.00000
    256       2.0419      1.00000
    257       2.0993      1.00000
    258       2.1126      1.00000
    259       2.1366      1.00000
    260       2.1509      1.00000
    261       2.1905      1.00000
    262       2.1978      1.00000
    263       2.2373      1.00000
    264       2.2467      1.00000
    265       2.2499      1.00000
    266       2.4853      1.00000
    267       2.5039      1.00000
    268       2.5052      1.00000
    269       2.5089      1.00000
    270       2.5188      1.00000
    271       2.5217      1.00000
    272       2.5423      1.00000
    273       2.5547      1.00000
    274       2.5636      1.00000
    275       2.6780      1.00000
    276       2.6933      1.00000
    277       2.7050      1.00000
    278       2.8769      1.00000
    279       2.9558      1.00000
    280       2.9709      1.00000
    281       2.9882      1.00000
    282       2.9976      1.00000
    283       3.0162      1.00000
    284       3.0356      1.00000
    285       3.0421      1.00000
    286       3.0713      1.00000
    287       3.0936      1.00000
    288       3.1134      1.00000
    289       3.1219      1.00000
    290       3.1318      1.00000
    291       3.1550      1.00000
    292       3.1873      1.00000
    293       3.1922      1.00000
    294       3.1996      1.00000
    295       3.2242      1.00000
    296       3.2331      1.00000
    297       3.2382      1.00000
    298       3.2633      1.00000
    299       3.2696      1.00000
    300       3.2800      1.00000
    301       3.2939      1.00000
    302       3.3024      1.00000
    303       3.3062      1.00000
    304       3.3260      1.00000
    305       3.3301      1.00000
    306       3.3404      1.00000
    307       3.3505      1.00000
    308       3.3601      1.00000
    309       3.3677      1.00000
    310       3.3737      1.00000
    311       3.3867      1.00000
    312       3.3965      1.00000
    313       3.4447      1.00000
    314       3.4484      1.00000
    315       3.4589      1.00000
    316       3.4646      1.00000
    317       3.4755      1.00000
    318       3.5206      1.00000
    319       3.5242      1.00000
    320       3.5364      1.00000
    321       3.5457      1.00000
    322       3.5817      1.00000
    323       3.5993      1.00000
    324       3.6120      1.00000
    325       3.6214      1.00000
    326       3.6323      1.00000
    327       3.6785      1.00000
    328       3.7093      1.00000
    329       3.7138      1.00000
    330       3.7329      1.00000
    331       3.7499      1.00000
    332       3.7838      1.00000
    333       3.7947      1.00000
    334       3.8201      1.00000
    335       3.8355      1.00000
    336       3.8417      1.00000
    337       3.8577      1.00000
    338       3.8637      1.00000
    339       3.8783      1.00000
    340       3.8891      1.00000
    341       3.8915      1.00000
    342       3.9049      1.00000
    343       3.9068      1.00000
    344       3.9084      1.00000
    345       3.9155      1.00000
    346       3.9259      1.00000
    347       3.9300      1.00000
    348       3.9407      1.00000
    349       3.9536      1.00000
    350       3.9833      1.00000
    351       4.0033      1.00000
    352       4.0121      1.00000
    353       4.0182      1.00000
    354       4.0961      1.00000
    355       4.1015      1.00000
    356       4.1078      1.00000
    357       4.3127      1.00000
    358       4.3586      1.00000
    359       4.3952      1.00000
    360       4.4001      1.00000
    361       4.4062      1.00000
    362       4.4207      1.00000
    363       4.4405      1.00000
    364       4.4486      1.00000
    365       4.4653      1.00000
    366       4.4674      1.00000
    367       4.4757      1.00000
    368       4.4845      1.00000
    369       4.6348      1.00000
    370       4.6458      1.00000
    371       4.6514      1.00000
    372       4.7202      1.00000
    373       4.7259      1.00000
    374       4.7312      1.00000
    375       4.7318      1.00000
    376       4.7446      1.00000
    377       4.7668      1.00000
    378       4.7729      1.00000
    379       4.7855      1.00000
    380       4.7955      1.00000
    381       7.7002      1.00000
    382       8.4592      0.00000
    383       8.4628      0.00000
    384       8.4793      0.00000
    385       8.4919      0.00000
    386       8.5443      0.00000
    387       8.5549      0.00000
    388       8.5593      0.00000
    389       8.5668      0.00000
    390       8.5675      0.00000
    391       8.5808      0.00000
    392       8.6185      0.00000
    393       8.6282      0.00000
    394       8.6367      0.00000
    395       8.6379      0.00000
    396       8.6422      0.00000
    397       8.6465      0.00000
    398       8.6482      0.00000
    399       8.6529      0.00000
    400       8.6558      0.00000
    401       8.6588      0.00000
    402       8.6617      0.00000
    403       8.6722      0.00000
    404       8.6775      0.00000
    405       8.6807      0.00000
    406       8.6832      0.00000
    407       8.6924      0.00000
    408       8.6944      0.00000
    409       8.7073      0.00000
    410       8.7140      0.00000
    411       8.7380      0.00000
    412       8.7483      0.00000
    413       8.7531      0.00000
    414       8.7581      0.00000
    415       8.7630      0.00000
    416       8.7668      0.00000
    417       8.7679      0.00000
    418       8.7720      0.00000
    419       8.7726      0.00000
    420       8.7750      0.00000
    421       8.7789      0.00000
    422       8.7810      0.00000
    423       8.7835      0.00000
    424       8.7846      0.00000
    425       8.7852      0.00000
    426       8.7888      0.00000
    427       8.7900      0.00000
    428       8.7919      0.00000
    429       8.7963      0.00000
    430       8.8000      0.00000
    431       8.8047      0.00000
    432       8.8105      0.00000
    433       8.8179      0.00000
    434       8.8252      0.00000
    435       8.8270      0.00000
    436       8.8288      0.00000
    437       8.8364      0.00000
    438       8.8450      0.00000
    439       8.8520      0.00000
    440       8.8551      0.00000
    441       8.8628      0.00000
    442       8.8722      0.00000
    443       8.8758      0.00000
    444       8.8802      0.00000
    445       8.8858      0.00000
    446       8.8887      0.00000
    447       8.8919      0.00000
    448       8.8951      0.00000
    449       8.9002      0.00000
    450       8.9051      0.00000
    451       8.9141      0.00000
    452       8.9308      0.00000
    453       8.9362      0.00000
    454       8.9433      0.00000
    455       8.9456      0.00000
    456       8.9531      0.00000
    457       8.9601      0.00000
    458       8.9630      0.00000
    459       8.9662      0.00000
    460       8.9704      0.00000
    461       8.9716      0.00000
    462       8.9747      0.00000
    463       8.9821      0.00000
    464       8.9842      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
 21.734 -16.309  -0.006  -0.008   0.012   0.004   0.005  -0.009
-16.309   8.059   0.003   0.004  -0.006  -0.002  -0.003   0.005
 -0.006   0.003  10.565   0.005  -0.002  -5.306  -0.004   0.002
 -0.008   0.004   0.005  10.566  -0.001  -0.004  -5.307   0.001
  0.012  -0.006  -0.002  -0.001  10.567   0.002   0.001  -5.309
  0.004  -0.002  -5.306  -0.004   0.002  14.044   0.004  -0.002
  0.005  -0.003  -0.004  -5.307   0.001   0.004  14.044  -0.001
 -0.009   0.005   0.002   0.001  -5.309  -0.002  -0.001  14.046
 -0.001   0.000   0.004   0.000  -0.002  -0.002  -0.000   0.001
  0.003  -0.001  -0.002  -0.002   0.000   0.001   0.001  -0.000
 -0.000  -0.000   0.001  -0.002  -0.002  -0.000   0.001   0.001
 -0.000   0.000   0.000   0.004  -0.002  -0.000  -0.002   0.001
  0.000  -0.000   0.002  -0.000   0.004  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.004   0.004   0.000  -0.002
 -0.006   0.003   0.004   0.004  -0.000  -0.002  -0.002   0.000
  0.000   0.000  -0.002   0.005   0.004   0.001  -0.003  -0.003
  0.001  -0.000  -0.000  -0.007   0.005   0.000   0.004  -0.002
 -0.001   0.000  -0.003   0.000  -0.007   0.002   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.001  -0.003  -0.000   0.000
 -0.001   0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.002
 -0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.000  -0.000   0.001  -0.015   0.001  -0.001   0.004  -0.000
  0.001  -0.001  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.003   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
 -0.000   0.000   0.013   0.001  -0.001  -0.003  -0.000   0.000
 -0.001   0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.001
 -0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.000  -0.000   0.001  -0.015   0.001  -0.001   0.004  -0.000
  0.001  -0.001  -0.000  -0.001   0.008   0.000   0.001  -0.002
  0.000   0.000   0.003   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
 pseudopotential strength for first ion, spin component:           2
 21.729 -16.305  -0.006  -0.008   0.012   0.004   0.005  -0.009
-16.305   8.056   0.003   0.004  -0.006  -0.002  -0.003   0.005
 -0.006   0.003  10.562   0.005  -0.002  -5.304  -0.004   0.002
 -0.008   0.004   0.005  10.563  -0.000  -0.004  -5.305   0.001
  0.012  -0.006  -0.002  -0.000  10.562   0.002   0.001  -5.306
  0.004  -0.002  -5.304  -0.004   0.002  14.043   0.003  -0.002
  0.005  -0.003  -0.004  -5.305   0.001   0.003  14.043  -0.001
 -0.009   0.005   0.002   0.001  -5.306  -0.002  -0.001  14.045
 -0.001   0.000   0.004   0.000  -0.002  -0.002  -0.000   0.001
  0.003  -0.001  -0.002  -0.002   0.000   0.001   0.001  -0.000
  0.000  -0.000   0.001  -0.003  -0.002  -0.000   0.001   0.001
 -0.000   0.000   0.000   0.004  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.002  -0.000   0.004  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.004   0.004   0.000  -0.002
 -0.006   0.002   0.004   0.004  -0.000  -0.002  -0.002   0.000
 -0.000   0.000  -0.002   0.005   0.004   0.001  -0.003  -0.003
  0.001  -0.000  -0.000  -0.007   0.005   0.000   0.004  -0.002
 -0.001  -0.000  -0.003   0.000  -0.007   0.002   0.000   0.004
  0.000   0.000   0.013   0.001  -0.001  -0.004  -0.001  -0.000
 -0.001   0.000  -0.001  -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
  0.000  -0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.001  -0.001  -0.000  -0.001   0.008   0.000   0.001  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.002  -0.000   0.000
 -0.001   0.001   0.000   0.000  -0.010   0.000  -0.000   0.002
  0.000   0.000   0.013   0.001  -0.001  -0.003  -0.001  -0.000
 -0.001   0.000  -0.001  -0.001   0.000   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  -0.000
  0.001  -0.001  -0.000  -0.001   0.008   0.000   0.001  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.002  -0.000   0.000
 -0.001   0.001   0.000   0.000  -0.010   0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.950  -0.006  -0.006   0.012   0.002   0.001  -0.004  -0.011   0.037  -0.001  -0.001   0.006  -0.002   0.008  -0.000
 -0.001  -0.006   2.059   0.001  -0.000  -0.082  -0.001   0.000   0.008  -0.001   0.004  -0.003   0.000   0.000   0.000   0.000
 -0.001  -0.006   0.001   2.060   0.000  -0.001  -0.082   0.000  -0.002   0.000   0.000   0.008  -0.003  -0.000   0.000   0.000
  0.001   0.012  -0.000   0.000   2.061   0.000   0.000  -0.083  -0.005  -0.002   0.001  -0.005  -0.001  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.004   0.001  -0.001   0.001   0.000  -0.001   0.000  -0.000
 -0.000   0.001  -0.001  -0.082   0.000   0.001   0.018   0.000   0.001   0.000  -0.000  -0.005   0.001   0.000  -0.000  -0.000
  0.000  -0.004   0.000   0.000  -0.083  -0.000   0.000   0.019   0.002   0.001  -0.000   0.002   0.000   0.000   0.000  -0.000
  0.000  -0.011   0.008  -0.002  -0.005  -0.004   0.001   0.002   0.776   0.004   0.001   0.046  -0.006   0.153   0.001   0.000
  0.000   0.037  -0.001   0.000  -0.002   0.001   0.000   0.001   0.004   0.771  -0.003  -0.010   0.011   0.001   0.152  -0.001
  0.000  -0.001   0.004   0.000   0.001  -0.001  -0.000  -0.000   0.001  -0.003   0.268  -0.006  -0.003   0.000  -0.001   0.048
  0.000  -0.001  -0.003   0.008  -0.005   0.001  -0.005   0.002   0.046  -0.010  -0.006   0.778  -0.003   0.010  -0.002  -0.001
 -0.001   0.006   0.000  -0.003  -0.001   0.000   0.001   0.000  -0.006   0.011  -0.003  -0.003   0.271  -0.001   0.002  -0.000
 -0.000  -0.002   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.153   0.001   0.000   0.010  -0.001   0.032   0.000   0.000
  0.001   0.008   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.152  -0.001  -0.002   0.002   0.000   0.032  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.048  -0.001  -0.000   0.000  -0.000   0.009
 -0.000   0.001  -0.000   0.000   0.000   0.000  -0.001   0.000   0.010  -0.002  -0.001   0.154  -0.000   0.002  -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   0.049  -0.000   0.000  -0.000
  0.003  -0.039   0.265   0.022  -0.012  -0.167  -0.019   0.007   0.047  -0.040   0.024  -0.010  -0.024   0.009  -0.007   0.004
  0.001  -0.047   0.005  -0.006   0.035  -0.006   0.006  -0.040  -0.044   0.170   0.008  -0.031   0.017  -0.008   0.036   0.002
 -0.005   0.017   0.190  -0.003   0.002  -0.126  -0.008   0.001   0.050   0.008   0.006  -0.011  -0.003   0.010   0.003   0.001
 -0.001   0.036  -0.013  -0.321  -0.003   0.018   0.208   0.004   0.032   0.034  -0.015  -0.068   0.030   0.006   0.007  -0.003
 -0.001   0.067   0.001  -0.015   0.187   0.002   0.004  -0.126   0.015  -0.010   0.048  -0.001   0.001   0.004  -0.002   0.009
  0.005  -0.038   0.019   0.016  -0.009  -0.008  -0.005   0.002   0.016  -0.009   0.005  -0.006  -0.019   0.003  -0.002   0.001
  0.001  -0.079   0.003  -0.005  -0.235  -0.000   0.003   0.160   0.023   0.035   0.010  -0.007   0.043   0.005   0.007   0.002
 -0.004   0.044  -0.333  -0.030   0.017   0.190   0.022  -0.008  -0.053   0.046  -0.027   0.010   0.028  -0.010   0.008  -0.005
 -0.001   0.052  -0.005   0.009  -0.048   0.006  -0.007   0.045   0.051  -0.185  -0.008   0.035  -0.020   0.009  -0.039  -0.002
  0.005  -0.017  -0.241   0.001  -0.001   0.143   0.009  -0.002  -0.057  -0.007  -0.008   0.012   0.003  -0.011  -0.003  -0.001
  0.002  -0.043   0.019   0.405   0.003  -0.020  -0.236  -0.004  -0.035  -0.039   0.018   0.078  -0.035  -0.007  -0.007   0.003
  0.001  -0.075  -0.000   0.018  -0.238  -0.002  -0.005   0.144  -0.015   0.011  -0.053   0.002  -0.001  -0.004   0.002  -0.010
 -0.005   0.042  -0.022  -0.018   0.011   0.009   0.006  -0.002  -0.018   0.010  -0.006   0.006   0.023  -0.003   0.003  -0.001
 -0.001   0.089  -0.004   0.005   0.299   0.001  -0.003  -0.182  -0.025  -0.039  -0.011   0.005  -0.047  -0.005  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   0.000  -0.000  -0.000   0.000   0.000   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  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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   0.001  -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  -0.000  -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   0.001  -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        2.033   5.848   0.956   0.790   9.627
    2        2.032   5.846   0.943   0.784   9.605
    3        2.032   5.846   0.947   0.786   9.611
    4        2.031   5.846   0.942   0.781   9.600
    5        2.030   5.844   0.931   0.774   9.579
    6        2.030   5.845   0.935   0.776   9.586
    7        2.031   5.846   0.939   0.779   9.594
    8        2.032   5.845   0.944   0.781   9.602
    9        2.072   5.815   0.743   1.174   9.805
   10        2.031   5.844   0.937   0.779   9.592
   11        2.030   5.844   0.929   0.773   9.576
   12        2.030   5.844   0.929   0.773   9.577
   13        2.031   5.846   0.943   0.781   9.601
   14        2.032   5.846   0.943   0.784   9.604
   15        2.032   5.847   0.946   0.785   9.610
   16        2.032   5.845   0.942   0.782   9.601
   17        2.073   5.814   0.738   1.176   9.800
   18        2.032   5.845   0.944   0.784   9.605
   19        2.032   5.847   0.946   0.783   9.607
   20        2.042   5.839   1.029   0.813   9.721
   21        2.042   5.840   1.029   0.814   9.726
   22        2.033   5.847   0.953   0.786   9.619
   23        2.032   5.847   0.951   0.785   9.616
   24        2.031   5.844   0.942   0.781   9.598
   25        2.032   5.847   0.950   0.784   9.614
   26        2.032   5.846   0.944   0.784   9.606
   27        2.030   5.843   0.929   0.774   9.576
   28        2.030   5.844   0.930   0.775   9.579
   29        2.032   5.846   0.947   0.784   9.609
   30        2.032   5.844   0.946   0.785   9.607
   31        2.032   5.847   0.950   0.784   9.613
   32        2.031   5.845   0.937   0.778   9.591
   33        1.576   3.499   0.000   0.000   5.075
   34        1.578   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.087
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.513   0.000   0.000   5.091
   38        1.578   3.511   0.000   0.000   5.089
   39        1.578   3.510   0.000   0.000   5.088
   40        1.576   3.506   0.000   0.000   5.082
   41        1.576   3.502   0.000   0.000   5.078
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.505   0.000   0.000   5.081
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.499   0.000   0.000   5.075
   46        1.577   3.512   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.086
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.505   0.000   0.000   5.081
   50        1.577   3.504   0.000   0.000   5.081
   51        1.576   3.503   0.000   0.000   5.079
   52        1.576   3.505   0.000   0.000   5.081
   53        1.577   3.507   0.000   0.000   5.084
   54        1.578   3.514   0.000   0.000   5.091
   55        1.576   3.506   0.000   0.000   5.082
   56        1.577   3.509   0.000   0.000   5.085
   57        1.578   3.508   0.000   0.000   5.086
   58        1.578   3.517   0.000   0.000   5.096
   59        1.576   3.506   0.000   0.000   5.082
   60        1.578   3.514   0.000   0.000   5.092
   61        1.576   3.507   0.000   0.000   5.083
   62        1.577   3.507   0.000   0.000   5.084
   63        1.578   3.514   0.000   0.000   5.091
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.505   0.000   0.000   5.082
   66        1.577   3.505   0.000   0.000   5.081
   67        1.577   3.508   0.000   0.000   5.084
   68        1.575   3.509   0.000   0.000   5.084
   69        1.577   3.508   0.000   0.000   5.085
   70        1.577   3.507   0.000   0.000   5.085
   71        1.574   3.496   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.072
   73        1.577   3.506   0.000   0.000   5.082
   74        1.577   3.509   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   76        1.577   3.507   0.000   0.000   5.084
   77        1.577   3.519   0.000   0.000   5.097
   78        1.577   3.508   0.000   0.000   5.085
   79        1.575   3.499   0.000   0.000   5.074
   80        1.575   3.495   0.000   0.000   5.070
   81        1.576   3.503   0.000   0.000   5.080
   82        1.579   3.522   0.000   0.000   5.101
   83        1.575   3.485   0.000   0.000   5.060
   84        1.579   3.522   0.000   0.000   5.100
   85        1.578   3.509   0.000   0.000   5.087
   86        1.577   3.508   0.000   0.000   5.085
   87        1.577   3.506   0.000   0.000   5.083
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.504   0.000   0.000   5.081
   90        1.578   3.510   0.000   0.000   5.088
   91        1.577   3.503   0.000   0.000   5.080
   92        1.577   3.509   0.000   0.000   5.086
   93        1.577   3.505   0.000   0.000   5.082
   94        1.577   3.505   0.000   0.000   5.082
   95        1.577   3.507   0.000   0.000   5.085
--------------------------------------------------
tot        164.451 407.953  29.915  25.851 628.170



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.010   0.011
    2       -0.000  -0.000   0.001   0.012   0.012
    3       -0.000  -0.000   0.001   0.011   0.012
    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   0.001   0.001
    9       -0.003  -0.007   0.018   0.876   0.884
   10        0.000  -0.000   0.000   0.001   0.001
   11       -0.000  -0.000   0.000   0.002   0.003
   12       -0.000  -0.000   0.000   0.003   0.003
   13        0.000  -0.000   0.000   0.000   0.001
   14        0.000   0.000  -0.001  -0.011  -0.012
   15        0.000   0.000  -0.001  -0.010  -0.010
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.892
   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   0.001   0.002
   21        0.000   0.000   0.000   0.001   0.002
   22       -0.000  -0.000   0.000   0.000   0.000
   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   0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.010
   27        0.000   0.000  -0.000  -0.003  -0.003
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.004   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.011
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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  -0.000  -0.002

    CHARGE:  cpu time      0.0745: real time      0.0746
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     57.9558: real time     57.9908
    FORNL :  cpu time      0.6533: real time      0.6548
    STRESS:  cpu time      1.9618: real time      1.9636
    FORCOR:  cpu time      0.2810: real time      0.2823
    FORHAR:  cpu time      0.0285: real time      0.0288
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0021: real time      0.0023

  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  -18351.98617-18352.43556-18373.74111    20.57030     4.11329    -8.33015
  Hartree  3588.70954  3585.72170  3578.21476     1.32317     0.18019    -3.44410
  E(xc)   -2770.23861 -2770.24018 -2770.27768     0.14484     0.01239    -0.01256
  Local   -1470.20463 -1466.67834 -1437.58862   -19.73016    -4.13676    11.51395
  n-local   724.63146   724.49964   725.01969    -1.81748    -0.25136     0.23306
  augment  -572.60242  -572.55598  -572.81094    -1.55784    -0.01877    -0.02467
  Kinetic 15512.01159 15511.59368 15511.07403     1.78453     0.16014    -0.27367
  Fock     -982.41979  -982.49933  -981.55348     1.59569    -0.21316     0.27631
  -------------------------------------------------------------------------------------
  Total      38.07306    37.57772    38.50875     2.31305    -0.15404    -0.06183
  in kB      49.35874    48.71657    49.92358     2.99869    -0.19970    -0.08016
  external pressure =       49.33 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
 -----------------------------------------------------------------------------------------------
   -.389E+01 -.172E+02 -.209E+02   0.357E+01 0.175E+02 0.213E+02   0.418E+00 -.167E+00 -.231E+00   0.232E-04 -.119E-03 0.856E-04
   0.171E+02 -.403E+01 -.175E+02   -.174E+02 0.420E+01 0.180E+02   0.213E+00 -.205E+00 -.275E+00   0.125E-03 -.105E-03 0.140E-04
   0.159E+02 -.145E+02 -.499E+01   -.164E+02 0.149E+02 0.529E+01   0.343E+00 -.309E+00 -.163E+00   -.480E-04 -.102E-04 0.124E-03
   -.153E+01 -.535E+01 -.411E+01   0.153E+01 0.532E+01 0.443E+01   -.352E-01 0.194E-01 -.157E+00   -.147E-04 -.313E-04 0.477E-04
   -.352E+02 -.359E+02 -.445E+02   0.351E+02 0.357E+02 0.451E+02   0.103E+00 0.710E-01 -.367E+00   -.147E-03 -.143E-03 -.229E-04
   0.331E+02 0.353E+02 -.409E+02   -.329E+02 -.350E+02 0.414E+02   -.100E+00 -.964E-01 -.423E+00   0.587E-04 0.163E-03 -.774E-04
   0.552E+01 0.664E+01 -.271E+01   -.566E+01 -.662E+01 0.298E+01   -.672E-01 -.196E-01 -.197E+00   0.149E-04 0.886E-04 0.474E-04
   -.467E+02 -.452E+02 -.427E+02   0.463E+02 0.449E+02 0.418E+02   0.446E+00 0.345E+00 0.746E+00   0.410E-04 0.967E-05 0.170E-03
   0.110E+03 -.116E+03 -.111E+03   -.111E+03 0.117E+03 0.112E+03   -.853E-01 0.270E+00 0.240E+00   0.135E-03 -.790E-03 0.929E-03
   0.400E+02 0.466E+02 -.353E+02   -.398E+02 -.461E+02 0.344E+02   -.185E+00 -.359E+00 0.746E+00   0.807E-04 0.527E-04 0.139E-03
   0.359E+02 -.434E+02 0.429E+02   -.353E+02 0.431E+02 -.428E+02   -.480E+00 0.192E+00 -.188E+00   -.273E-04 0.404E-04 -.128E-03
   0.371E+02 -.307E+02 0.391E+02   -.370E+02 0.302E+02 -.391E+02   -.163E-01 0.363E+00 -.127E-01   0.185E-05 -.741E-04 -.705E-04
   0.465E+01 -.466E+01 0.678E+01   -.478E+01 0.467E+01 -.649E+01   -.157E-01 -.692E-01 -.102E+00   0.127E-04 -.418E-04 -.103E-03
   -.150E+02 -.195E+01 -.233E+02   0.153E+02 0.163E+01 0.236E+02   -.283E+00 0.276E+00 -.143E+00   -.355E-04 0.391E-04 0.312E-04
   0.502E+01 0.219E+02 -.203E+02   -.456E+01 -.222E+02 0.206E+02   -.350E+00 0.177E+00 -.201E+00   -.244E-04 0.102E-03 0.206E-04
   -.443E+02 -.477E+02 -.458E+02   0.440E+02 0.472E+02 0.448E+02   0.314E+00 0.394E+00 0.822E+00   0.926E-07 -.663E-04 0.154E-03
   -.109E+03 0.108E+03 -.116E+03   0.109E+03 -.109E+03 0.116E+03   0.115E+00 -.109E+00 0.403E+00   -.363E-03 0.131E-03 0.420E-03
   0.460E+02 0.443E+02 -.446E+02   -.456E+02 -.439E+02 0.436E+02   -.383E+00 -.195E+00 0.708E+00   0.454E-04 0.152E-03 0.101E-03
   -.109E+02 -.145E+02 0.193E+01   0.109E+02 0.143E+02 -.246E+01   0.245E-02 0.583E-01 0.366E+00   0.120E-04 0.183E-04 -.705E-04
   -.116E+03 -.117E+03 0.110E+03   0.115E+03 0.116E+03 -.109E+03   0.115E+01 0.101E+01 -.652E+00   0.121E-03 0.259E-05 -.138E-03
   0.120E+03 0.107E+03 0.110E+03   -.119E+03 -.106E+03 -.110E+03   -.111E+01 -.868E+00 -.671E+00   -.370E-04 -.595E-04 0.337E-04
   0.175E+02 0.664E+01 0.498E+01   -.173E+02 -.659E+01 -.546E+01   -.226E+00 0.705E-01 0.322E+00   0.115E-05 0.613E-04 -.576E-04
   0.774E+00 -.135E+02 0.178E+02   -.350E+00 0.132E+02 -.177E+02   -.300E+00 0.875E-01 -.161E+00   -.103E-04 0.250E-05 -.122E-03
   0.429E+02 -.438E+02 0.487E+02   -.420E+02 0.429E+02 -.478E+02   -.648E+00 0.638E+00 -.859E+00   -.433E-04 -.535E-04 -.230E-03
   0.124E+02 0.333E+01 0.844E+01   -.123E+02 -.362E+01 -.831E+01   -.111E+00 0.241E+00 -.977E-01   0.241E-04 0.415E-04 -.127E-03
   -.192E+02 0.214E+02 0.214E+01   0.195E+02 -.217E+02 -.176E+01   -.229E+00 0.211E+00 -.315E+00   -.143E-04 0.638E-04 0.994E-04
   -.457E+02 0.407E+02 0.423E+02   0.454E+02 -.401E+02 -.423E+02   0.211E+00 -.468E+00 -.210E-01   0.261E-04 -.120E-04 -.480E-04
   -.385E+02 0.427E+02 0.459E+02   0.380E+02 -.424E+02 -.458E+02   0.457E+00 -.679E-01 -.169E+00   -.966E-05 0.684E-04 -.381E-04
   -.979E+01 0.101E+01 0.128E+02   0.967E+01 -.612E+00 -.128E+02   -.490E-01 -.336E+00 -.437E-01   0.298E-04 -.442E-04 -.130E-03
   -.444E+02 0.425E+02 0.518E+02   0.436E+02 -.416E+02 -.508E+02   0.658E+00 -.569E+00 -.865E+00   -.160E-04 -.417E-05 -.166E-03
   0.256E+00 0.134E+02 0.127E+02   -.570E+00 -.134E+02 -.126E+02   0.325E+00 -.262E-01 -.358E-01   0.109E-04 0.551E-04 -.939E-04
   -.826E+01 0.529E+01 0.320E+01   0.822E+01 -.524E+01 -.314E+01   0.101E+00 -.547E-01 0.712E-01   -.116E-04 0.480E-04 -.839E-04
   -.541E+01 0.116E+01 0.402E+01   0.565E+01 -.134E+01 -.415E+01   -.141E+00 0.173E+00 0.999E-01   0.226E-04 -.186E-04 0.302E-04
   -.420E+02 0.394E+02 0.159E+02   0.430E+02 -.400E+02 -.167E+02   -.807E+00 0.358E+00 0.497E+00   -.680E-05 0.690E-05 0.147E-04
   -.336E+02 -.876E+01 0.328E+02   0.343E+02 0.957E+01 -.335E+02   -.535E+00 -.799E+00 0.471E+00   0.164E-04 -.239E-04 -.732E-04
   0.291E+02 0.277E+02 0.969E+01   -.291E+02 -.278E+02 -.103E+02   0.373E-01 0.233E+00 0.568E+00   0.220E-04 0.499E-04 0.315E-04
   0.261E+01 -.101E+01 0.447E+01   -.292E+01 0.964E+00 -.474E+01   0.295E+00 0.161E-01 0.218E+00   -.109E-04 0.259E-04 -.331E-05
   -.255E+02 -.310E+02 0.132E+02   0.256E+02 0.314E+02 -.146E+02   -.274E+00 -.246E+00 0.136E+01   0.227E-04 -.208E-05 0.387E-04
   0.240E+02 0.117E+02 0.222E+02   -.236E+02 -.128E+02 -.220E+02   -.354E+00 0.102E+01 -.191E+00   -.110E-04 -.105E-04 -.695E-04
   -.191E+01 0.916E+01 0.496E+01   0.155E+01 -.926E+01 -.487E+01   0.439E+00 0.125E-02 -.357E-01   0.627E-05 0.135E-04 -.460E-04
   -.587E+01 -.414E+01 0.111E+02   0.602E+01 0.479E+01 -.117E+02   -.257E+00 -.645E+00 0.553E+00   -.596E-06 0.195E-04 -.448E-04
   -.223E+01 0.226E+00 -.433E+01   0.255E+01 -.220E+00 0.463E+01   -.224E+00 -.271E-01 -.264E+00   0.275E-04 0.214E-06 -.418E-04
   -.296E+01 0.257E+01 -.645E+01   0.266E+01 -.196E+01 0.684E+01   0.192E+00 -.605E+00 -.371E+00   -.189E-04 0.296E-04 -.387E-04
   -.382E+02 -.103E+02 -.372E+02   0.388E+02 0.107E+02 0.376E+02   -.514E+00 -.346E+00 -.394E+00   -.841E-04 -.341E-04 0.737E-04
   0.176E+01 0.214E+01 0.302E+01   -.181E+01 -.217E+01 -.311E+01   -.817E-02 0.238E-01 0.467E-01   0.179E-04 0.640E-04 0.955E-05
   0.372E+02 -.354E+02 0.419E+01   -.380E+02 0.359E+02 -.411E+01   0.698E+00 -.366E+00 0.375E-01   -.682E-04 -.351E-04 -.292E-04
   0.678E+01 0.315E+02 0.309E+02   -.735E+01 -.318E+02 -.315E+02   0.557E+00 0.252E+00 0.419E+00   -.349E-05 0.419E-05 -.453E-04
   0.654E+01 0.312E+01 0.686E+01   -.644E+01 -.377E+01 -.677E+01   -.741E-01 0.622E+00 -.632E-01   -.369E-05 0.159E-04 -.555E-04
   -.499E+01 -.102E+02 0.657E+01   0.569E+01 0.103E+02 -.629E+01   -.576E+00 -.639E-01 -.203E+00   0.116E-04 -.142E-04 -.579E-04
   -.264E+01 -.265E+00 -.239E+01   0.306E+01 0.353E+00 0.339E+01   -.373E+00 -.141E+00 -.904E+00   -.349E-04 0.605E-06 -.111E-03
   0.716E+01 0.887E+01 -.466E+01   -.725E+01 -.895E+01 0.486E+01   0.119E+00 0.127E-01 -.138E+00   0.167E-04 0.493E-04 -.312E-04
   0.188E+01 -.121E+01 -.182E+01   -.219E+01 0.146E+01 0.197E+01   0.301E+00 -.263E+00 -.110E+00   0.190E-05 0.409E-05 -.673E-05
   -.375E+01 -.116E+02 0.236E+01   0.343E+01 0.117E+02 -.264E+01   0.249E+00 -.207E-01 0.224E+00   -.997E-05 -.255E-04 -.296E-04
   0.367E+02 0.662E+01 -.406E+02   -.375E+02 -.697E+01 0.413E+02   0.766E+00 0.369E+00 -.712E+00   0.143E-03 0.507E-04 0.624E-04
   -.674E+01 0.911E+01 -.712E+01   0.716E+01 -.906E+01 0.710E+01   -.341E+00 -.112E+00 -.333E-01   0.106E-04 0.422E-04 0.466E-04
   0.122E+01 0.734E+01 -.295E+01   -.217E+01 -.768E+01 0.234E+01   0.735E+00 0.241E+00 0.426E+00   -.166E-04 0.157E-04 0.521E-04
   -.938E+01 -.297E+02 0.300E+02   0.104E+02 0.299E+02 -.305E+02   -.969E+00 -.196E+00 0.454E+00   -.155E-04 0.242E-05 -.995E-04
   0.344E+01 0.260E+01 -.405E-01   -.371E+01 -.276E+01 0.508E-01   0.176E+00 0.884E-01 -.370E-03   0.106E-06 0.105E-04 -.252E-04
   0.460E+01 -.578E+01 -.841E+01   -.459E+01 0.511E+01 0.934E+01   0.419E-01 0.713E+00 -.844E+00   0.186E-04 -.661E-04 -.568E-04
   0.119E+02 0.410E+02 -.390E+02   -.124E+02 -.417E+02 0.394E+02   0.301E+00 0.528E+00 -.389E+00   0.182E-04 0.121E-03 0.299E-04
   0.965E+01 -.290E+01 -.764E+01   -.102E+02 0.310E+01 0.759E+01   0.560E+00 -.195E+00 0.136E-01   0.127E-04 0.365E-04 0.726E-04
   0.641E+01 -.645E+01 -.612E+01   -.696E+01 0.630E+01 0.615E+01   0.500E+00 0.587E-01 -.676E-01   0.760E-05 -.561E-04 0.735E-04
   -.212E+01 -.418E+02 -.388E+02   0.203E+01 0.427E+02 0.393E+02   -.817E-02 -.619E+00 -.406E+00   -.266E-04 -.163E-03 0.141E-03
   0.133E+02 -.184E+02 -.152E+02   -.126E+02 0.180E+02 0.144E+02   -.614E+00 0.428E+00 0.763E+00   0.477E-04 -.155E-03 0.140E-03
   0.142E+01 -.951E+00 -.163E+02   -.156E+01 0.752E+00 0.162E+02   0.873E-01 0.218E+00 0.444E-01   0.401E-04 -.459E-05 0.672E-04
   0.334E+01 -.162E+02 -.491E+01   -.376E+01 0.162E+02 0.533E+01   0.449E+00 -.822E-01 -.154E+00   -.137E-04 -.326E-04 0.112E-04
   -.214E+02 -.181E+02 -.161E+02   0.219E+02 0.181E+02 0.162E+02   -.395E+00 0.706E-01 -.214E+00   -.183E-04 -.354E-04 0.572E-04
   0.893E+00 -.995E-01 -.885E+02   -.738E+00 0.638E-01 0.898E+02   -.251E+00 0.363E-01 -.117E+01   -.118E-03 -.109E-04 -.165E-03
   0.142E+02 0.178E+02 -.852E+01   -.142E+02 -.175E+02 0.774E+01   0.231E-01 -.387E+00 0.647E+00   0.315E-04 0.789E-04 0.433E-04
   -.266E+01 0.195E+01 -.453E+01   0.292E+01 -.214E+01 0.480E+01   -.292E+00 0.146E+00 -.232E+00   -.139E-04 0.186E-04 0.537E-04
   -.143E+02 -.773E+02 0.191E+02   0.151E+02 0.772E+02 -.202E+02   -.808E+00 0.292E-01 0.103E+01   0.540E-04 0.108E-03 0.184E-04
   0.793E+02 0.143E+02 0.298E+02   -.795E+02 -.150E+02 -.316E+02   0.139E+00 0.629E+00 0.143E+01   0.695E-05 -.473E-04 0.651E-04
   -.510E+01 0.212E+02 0.589E+01   0.517E+01 -.218E+02 -.610E+01   0.211E-01 0.375E+00 0.135E+00   0.152E-04 0.239E-04 0.193E-04
   0.134E+02 -.159E+02 0.188E+02   -.132E+02 0.159E+02 -.188E+02   -.130E+00 -.135E-02 -.736E-01   -.136E-04 -.245E-04 -.781E-04
   0.124E+01 0.451E+01 0.186E+02   -.166E+01 -.483E+01 -.190E+02   0.469E+00 0.226E+00 0.340E+00   0.166E-04 -.819E-05 -.553E-04
   0.248E-01 0.419E+00 -.506E+01   -.165E+00 -.981E+00 0.562E+01   0.173E+00 0.548E+00 -.406E+00   0.254E-04 -.380E-04 -.256E-04
   -.151E+02 0.158E+02 -.170E+02   0.146E+02 -.151E+02 0.163E+02   0.406E+00 -.521E+00 0.463E+00   -.542E-04 0.567E-04 0.579E-04
   -.238E+01 -.127E+00 -.204E+02   0.279E+01 0.214E+00 0.207E+02   -.461E+00 -.294E-01 -.352E+00   0.202E-04 0.360E-04 0.703E-04
   -.700E+02 -.218E+02 0.211E+02   0.695E+02 0.231E+02 -.224E+02   0.376E+00 -.104E+01 0.106E+01   0.478E-04 0.100E-05 0.806E-04
   0.194E+02 0.742E+02 0.248E+02   -.205E+02 -.740E+02 -.262E+02   0.921E+00 -.172E+00 0.114E+01   0.324E-05 0.592E-04 0.415E-04
   0.137E+02 -.713E+01 0.129E+01   -.136E+02 0.783E+01 -.132E+01   0.185E-01 -.663E+00 0.823E-01   -.301E-05 0.564E-04 -.804E-05
   -.903E+00 0.109E+01 -.294E+01   -.653E+00 -.322E+01 0.498E+01   0.135E+01 0.185E+01 -.168E+01   0.175E-04 -.354E-06 -.663E-04
   0.486E+01 -.387E+01 0.673E+02   -.512E+01 0.407E+01 -.661E+02   0.207E+00 -.131E+00 -.922E+00   -.184E-04 -.464E-04 -.125E-03
   0.466E+01 -.150E+01 0.165E+01   -.325E+01 0.348E+01 -.124E+00   -.126E+01 -.174E+01 -.134E+01   0.478E-05 0.193E-04 -.415E-04
   -.234E+01 -.668E+00 -.133E+01   0.236E+01 0.614E+00 0.167E+01   0.884E-01 0.352E-01 -.223E+00   0.184E-05 0.956E-05 -.449E-04
   0.192E+01 -.194E+02 -.358E+01   -.195E+01 0.195E+02 0.385E+01   -.135E+00 -.311E-02 -.290E+00   -.370E-04 -.566E-04 -.631E-04
   0.152E+02 -.115E+01 -.274E+01   -.153E+02 0.135E+01 0.255E+01   0.168E+00 -.234E+00 0.217E+00   0.279E-04 0.212E-04 -.836E-04
   -.319E+01 0.162E+01 -.273E+01   0.344E+01 -.140E+01 0.276E+01   -.185E+00 -.232E+00 -.749E-02   0.227E-05 0.343E-04 -.198E-04
   -.197E+02 0.422E+01 -.188E+01   0.203E+02 -.424E+01 0.227E+01   -.524E+00 -.181E-01 -.370E+00   -.498E-05 0.209E-04 0.106E-04
   -.976E+01 0.176E+02 0.162E+02   0.917E+01 -.177E+02 -.161E+02   0.412E+00 0.393E-02 -.127E+00   -.718E-05 0.458E-05 -.477E-04
   0.866E+00 -.126E+01 0.177E+02   -.102E+01 0.150E+01 -.179E+02   0.172E+00 -.227E+00 0.247E+00   0.244E-05 0.282E-04 -.538E-04
   -.153E+02 0.541E+01 -.536E+01   0.154E+02 -.599E+01 0.561E+01   -.665E-01 0.393E+00 -.194E+00   -.205E-04 -.203E-04 -.541E-04
   -.143E+01 0.182E+02 -.955E+00   0.161E+01 -.183E+02 0.636E+00   -.123E+00 0.755E-01 0.243E+00   -.869E-06 0.442E-04 -.519E-04
   -.388E+01 0.112E+01 -.867E+00   0.446E+01 -.105E+01 0.856E+00   -.510E+00 -.171E+00 0.241E-01   0.107E-04 -.218E-05 -.937E-05
   -.330E+00 0.796E+01 -.165E+01   0.259E+00 -.873E+01 0.179E+01   0.476E-01 0.620E+00 -.186E+00   -.125E-04 0.165E-04 -.188E-04
 -----------------------------------------------------------------------------------------------
   -.705E+00 -.107E+01 0.367E+01   0.103E-13 -.107E-12 -.171E-13   0.464E+00 0.601E+00 -.174E+01   0.674E-04 -.144E-03 0.247E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36441      0.01328     -0.02149         0.230634      0.082829      0.107043
      8.05723      2.73278     -0.04191        -0.050246     -0.093086      0.179357
      8.06293      0.03039      2.64610        -0.047855     -0.022277      0.086308
      0.01661      0.04761     10.71245        -0.051648     -0.001440      0.113638
      2.68797      2.71695     -0.01120         0.042322     -0.132271      0.188629
      5.37416      5.40084      0.00322         0.072226      0.166616      0.008711
      8.07603      8.10017     10.72240        -0.226331     -0.000736      0.011081
      2.68919      0.00837      2.66412         0.129772      0.143635      0.112879
      5.43318      2.63117      2.59212         0.050448      0.030568     -0.002502
      8.05521      5.40806      2.65557        -0.004274     -0.026955      0.072421
      5.36929      0.03239      5.36289        -0.016526     -0.079780     -0.196415
      8.03478      2.71934      5.33985         0.009575      0.003151     -0.083288
      8.05523      0.05307      8.00964        -0.161198     -0.080488      0.158827
      0.00631      5.40971     -0.01720        -0.051605      0.046942      0.195185
      2.70796      8.09344      0.00591         0.009397     -0.108867      0.060791
      0.00487      2.70952      2.64553         0.009017     -0.006122      0.033167
      2.63675      5.43543      2.61270         0.033196      0.126806      0.076603
      5.39480      8.05912      2.68310        -0.072286      0.101504     -0.028680
     -0.00990      0.03489      5.32789         0.009974     -0.161899     -0.057068
      2.58864      2.61684      5.42609         0.149314     -0.115364     -0.026698
      5.47821      5.46878      5.45507        -0.088466      0.165696     -0.081495
      8.07298      8.09565      5.34338        -0.102811      0.143653     -0.066623
      2.69259      0.03002      8.06639         0.039516     -0.154960     -0.162609
      5.37002      2.71047      8.04031         0.085979     -0.086242     -0.189617
      8.07116      5.41570      8.05835        -0.086133      0.027022      0.002239
      0.01285      8.08831      2.68970        -0.053986      0.049791     -0.036640
      0.00861      5.40724      5.36646        -0.100191      0.023027     -0.056632
      2.69116      8.05205      5.38321         0.095875      0.232790     -0.091689
     -0.00787      2.73880      8.04206        -0.191331     -0.034733      0.008464
      2.67115      5.41065      8.05969         0.099509      0.199732     -0.124256
      5.36775      8.09890      8.06308         0.112396      0.041636      0.054234
      0.00799      8.10875      8.02912         0.087383     -0.014635      0.146692
      9.38830      4.07442      4.01602         0.089409      0.014447     -0.008150
      1.27929      6.78472      4.08845         0.101187     -0.118370     -0.161346
      1.31410      4.06296      6.75356         0.054455     -0.100700     -0.102004
      6.74859      6.73664      4.02680         0.026644      0.143080      0.065397
      9.39522      9.44067      4.00045         0.037053     -0.022866     -0.010023
      1.34050      1.32151      4.00164        -0.246686      0.043881      0.192147
      6.73454      4.06705      6.74428         0.004168      0.085378      0.037019
      9.40774      6.76761      6.69330         0.154118     -0.098009      0.047514
      1.36065      9.43297      6.70446        -0.157209     -0.086466      0.037464
      9.38373      4.07827      9.37260         0.072327     -0.022278      0.008749
      1.36011      6.76691      9.37631        -0.087579     -0.080106     -0.028261
      1.28655      4.00551      1.28699         0.046561      0.060622     -0.106067
      4.03245      9.39373      4.03099        -0.050487      0.007743     -0.019503
      6.77153      1.29850      4.02244         0.035357      0.051267      0.140765
      4.04991      6.74752      6.78571         0.069371     -0.052678     -0.091613
      6.70570      9.43446      6.68826         0.014059      0.066238      0.018013
      9.36739      1.39121      6.64777         0.045125      0.051210      0.047557
      4.01308      4.06209      9.30003        -0.001176     -0.067962     -0.034722
      6.71557      6.76242      9.38868         0.038260     -0.063820      0.052137
      9.40246      9.44729      9.35419         0.041470     -0.047206      0.022859
      1.36148      1.39180      9.37856        -0.040934      0.107799     -0.019786
      6.77481      4.08739      1.28452         0.088992      0.081428     -0.066474
      9.38638      6.75997      1.34099         0.033176     -0.077309     -0.059385
      1.38073      9.43652      1.35628        -0.106287     -0.065463     -0.121137
      4.00124      1.34237      6.74219        -0.072098      0.036677      0.024063
      4.03682      9.42682      9.38241        -0.073829     -0.040122      0.015001
      6.70957      1.38350      9.33659         0.059215      0.152039     -0.038248
      4.09137      6.79477      1.32191        -0.126756     -0.066103     -0.089481
      6.72749      9.39980      1.33565         0.061019     -0.013040     -0.044707
      9.40708      1.40224      1.29281         0.039705     -0.087464     -0.052995
      3.99283      1.28316      1.27930        -0.107715      0.118382     -0.026707
      6.75616      1.32368      1.25472         0.019615      0.053074      0.055173
      9.40254      4.07130      1.33080        -0.031514      0.058407     -0.042908
      9.39839      1.40289      3.95327         0.108548     -0.086033      0.245258
      1.33655      1.35987      1.34016         0.065816      0.036359     -0.119614
      4.04037      4.04279      1.31838        -0.130497      0.015499     -0.098402
      6.72649      6.75160      1.34558         0.074819     -0.164134     -0.040068
      9.43129      9.43918      1.31032        -0.071293     -0.017692      0.000855
      3.99986      1.47444      4.06374        -0.088831      0.009466      0.072977
      6.59607      4.07719      4.08294         0.009495     -0.000940     -0.128613
      9.38168      6.75635      4.02166         0.103644     -0.083886     -0.052172
      6.67894      1.39331      6.68260         0.054845      0.006760     -0.060148
      9.38135      4.08384      6.69480         0.117848     -0.067492      0.008328
      9.40051      1.38716      9.32981         0.066276      0.072229      0.100279
      1.32267      6.76656      1.31743        -0.088850      0.089700     -0.122962
      4.06003      9.40026      1.35118        -0.121504      0.059143     -0.068369
      1.46775      3.98770      4.07440        -0.107403      0.108598     -0.036883
      4.07264      6.58100      4.11154        -0.016141      0.087518     -0.082790
      6.69989      9.40387      4.00947         0.122265     -0.047298      0.062664
      1.30598      1.36922      6.69798        -0.010545     -0.008267      0.117445
      4.02902      4.03328      6.42421        -0.016347      0.067641      0.118699
      6.74511      6.76742      6.72113        -0.032613     -0.026309     -0.010699
      9.38970      9.44248      6.66963         0.130474     -0.007838      0.083930
      4.05470      1.37680      9.38310        -0.180403      0.085689     -0.060856
      6.68427      4.07337      9.36730         0.110670     -0.062460      0.068572
      9.40386      6.76523      9.37582         0.039537     -0.045080      0.026457
      1.35546      9.41357      4.03270        -0.066622     -0.033741     -0.028953
      1.37146      6.74629      6.72436        -0.123494     -0.102188     -0.055815
      4.02532      9.41284      6.70290         0.050411     -0.009428      0.062992
      1.33780      4.09078      9.38025        -0.004750     -0.127970      0.031006
      4.02238      6.74193      9.41483         0.042244     -0.046935     -0.037023
      6.72526      9.44764      9.37063        -0.007603     -0.129561      0.019965
      1.35409      9.44956      9.40023        -0.020657     -0.058605     -0.068461
 -----------------------------------------------------------------------------------
    total drift:                               -0.079376     -0.223365      0.007288


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.12574713 eV

  energy  without entropy=    -1021.12574713  energy(sigma->0) =    -1021.12574713

 d Force = 0.1164627E+00[ 0.974E-02, 0.223E+00]  d Energy = 0.1173764E+00-0.914E-03
 d Force =-0.1045528E+02[-0.124E+02,-0.851E+01]  d Ewald  =-0.1045493E+02-0.349E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9796: real time      3.9818


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.117376  1 .order   -0.116463   -0.223181   -0.009744
  (g-gl).g = 0.205E+00      g.g   = 0.204E+00  gl.gl    = 0.315E+00
 g(Force)  = 0.204E+00   g(Stress)= 0.000E+00 ortho     = 0.112E-03
 gamma     =   0.65220
 trial     =   1.09396
 opt step  =   1.14259  (harmonic =   1.14390) maximal distance =0.04225883
 next E    = -1021.125964   (d E  =  -0.11759)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0304: real time      0.0598
    FEWALD:  cpu time      0.0063: real time      0.0064

 real space projection operators:
  total allocation   :      64519.94 KBytes
  max/ min on nodes  :       4817.62       3672.25

    ORTHCH:  cpu time      0.2223: real time      0.2230
     LOOP+:  cpu time   1247.2167: real time   1248.5070


--------------------------------------- Ionic step       24  -------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2683: real time      0.2685
    SETDIJ:  cpu time      3.6918: real time      3.6938
     EDDAV:  cpu time     25.8992: real time     25.9190
       DOS:  cpu time      0.0063: real time      0.0070
    CHARGE:  cpu time      0.0820: real time      0.0827
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.9483: real time     29.9718

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3661298E-02  (-0.2299373E-01)
 number of electron     762.0000069 magnetization      -0.0000000
 augmentation part      -16.2536789 magnetization      -0.0016588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.20657613
  -Hartree energ DENC   =    -10753.17539187
  -exchange      EXHF   =      2069.65498583
  -V(xc)+E(xc)   XCENC  =      1528.33888120
  PAW double counting   =     61026.37137609   -60418.49023953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.72807844
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12208485 eV

  energy without entropy =    -1021.12208485  energy(sigma->0) =    -1021.12208485
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2918: real time      0.2919
    SETDIJ:  cpu time      3.6912: real time      3.6930
     EDDAV:  cpu time     27.2796: real time     27.2986
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0765
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3411: real time     31.3621

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.3626104E-02  (-0.1626813E-02)
 number of electron     762.0000069 magnetization      -0.0000000
 augmentation part      -16.2530396 magnetization      -0.0017046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.20657613
  -Hartree energ DENC   =    -10753.14908278
  -exchange      EXHF   =      2069.65612674
  -V(xc)+E(xc)   XCENC  =      1528.33890776
  PAW double counting   =     61026.52046926   -60418.63914030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.75937350
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12571095 eV

  energy without entropy =    -1021.12571095  energy(sigma->0) =    -1021.12571095
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2936
    SETDIJ:  cpu time      3.7640: real time      3.7654
     EDDAV:  cpu time     27.9188: real time     27.9388
       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     32.0405: real time     32.0770

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.2632111E-03  (-0.1519385E-03)
 number of electron     762.0000069 magnetization      -0.0000000
 augmentation part      -16.2530545 magnetization      -0.0017583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.20657613
  -Hartree energ DENC   =    -10753.17022546
  -exchange      EXHF   =      2069.65731758
  -V(xc)+E(xc)   XCENC  =      1528.33911359
  PAW double counting   =     61026.52791328   -60418.64762930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.73884572
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12597416 eV

  energy without entropy =    -1021.12597416  energy(sigma->0) =    -1021.12597416
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2771: real time      0.2940
    SETDIJ:  cpu time      3.7511: real time      3.7524
     EDDAV:  cpu time     28.1010: real time     28.1199
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2087: real time     32.2458

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) : 0.1037538E-04  (-0.3102515E-04)
 number of electron     762.0000069 magnetization      -0.0000000
 augmentation part      -16.2532493 magnetization      -0.0018019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.20657613
  -Hartree energ DENC   =    -10753.18960488
  -exchange      EXHF   =      2069.65706163
  -V(xc)+E(xc)   XCENC  =      1528.33940315
  PAW double counting   =     61026.50373200   -60418.62368592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.71925164
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12596379 eV

  energy without entropy =    -1021.12596379  energy(sigma->0) =    -1021.12596379
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2928
    SETDIJ:  cpu time      3.7207: real time      3.7224
     EDDAV:  cpu time     27.8663: real time     27.8858
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9444: real time     31.9806

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.3819771E-05  (-0.1315571E-04)
 number of electron     762.0000068 magnetization      -0.0000000
 augmentation part      -16.2532661 magnetization      -0.0017960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.20657613
  -Hartree energ DENC   =    -10753.19577782
  -exchange      EXHF   =      2069.65655089
  -V(xc)+E(xc)   XCENC  =      1528.33949958
  PAW double counting   =     61026.48491832   -60418.60455486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.71298559
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12596761 eV

  energy without entropy =    -1021.12596761  energy(sigma->0) =    -1021.12596761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2932: real time      0.2934
    SETDIJ:  cpu time      3.7174: real time      3.7192
     EDDAV:  cpu time     27.9474: real time     27.9676
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0363: real time     32.0585

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.2489579E-05  (-0.4887032E-05)
 number of electron     762.0000068 magnetization      -0.0000000
 augmentation part      -16.2532190 magnetization      -0.0017803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.20657613
  -Hartree energ DENC   =    -10753.19501599
  -exchange      EXHF   =      2069.65592845
  -V(xc)+E(xc)   XCENC  =      1528.33941344
  PAW double counting   =     61026.47001749   -60418.58957315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.71312220
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12597010 eV

  energy without entropy =    -1021.12597010  energy(sigma->0) =    -1021.12597010
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2944
    SETDIJ:  cpu time      3.7223: real time      3.7242
     EDDAV:  cpu time     27.0168: real time     27.0352
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0969: real time     31.1333

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1876987E-05  (-0.2045920E-05)
 number of electron     762.0000068 magnetization      -0.0000000
 augmentation part      -16.2532118 magnetization      -0.0017677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.20657613
  -Hartree energ DENC   =    -10753.19468495
  -exchange      EXHF   =      2069.65603767
  -V(xc)+E(xc)   XCENC  =      1528.33937470
  PAW double counting   =     61026.45317483   -60418.57284743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.71340866
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12597197 eV

  energy without entropy =    -1021.12597197  energy(sigma->0) =    -1021.12597197
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2768: real time      0.2955
    SETDIJ:  cpu time      3.7290: real time      3.7308
     EDDAV:  cpu time     25.8331: real time     25.8508
       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     29.9175: real time     29.9556

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.1070727E-05  (-0.8832880E-06)
 number of electron     762.0000068 magnetization      -0.0000000
 augmentation part      -16.2532025 magnetization      -0.0017673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.20657613
  -Hartree energ DENC   =    -10753.19479214
  -exchange      EXHF   =      2069.65619491
  -V(xc)+E(xc)   XCENC  =      1528.33937620
  PAW double counting   =     61026.43909929   -60418.55886793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.71336524
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12597304 eV

  energy without entropy =    -1021.12597304  energy(sigma->0) =    -1021.12597304
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2948
    SETDIJ:  cpu time      3.6934: real time      3.6954
     EDDAV:  cpu time     25.2536: real time     25.2724
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.2276: real time     29.2637

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.8165989E-06  (-0.5615955E-06)
 number of electron     762.0000068 magnetization      -0.0000000
 augmentation part      -16.2532025 magnetization      -0.0017673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55077.20657613
  -Hartree energ DENC   =    -10753.19477958
  -exchange      EXHF   =      2069.65613576
  -V(xc)+E(xc)   XCENC  =      1528.33935771
  PAW double counting   =     61026.43027506   -60418.55011852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.71322616
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12597386 eV

  energy without entropy =    -1021.12597386  energy(sigma->0) =    -1021.12597386
  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 -73.5267       2 -73.6211       3 -73.5776       4 -73.6724       5 -73.7189
       6 -73.6567       7 -73.6615       8 -73.5958       9 -69.8195      10 -73.6496
      11 -73.6997      12 -73.7323      13 -73.6618      14 -73.6513      15 -73.6076
      16 -73.6204      17 -69.8413      18 -73.5747      19 -73.6864      20 -73.5381
      21 -73.4956      22 -73.6312      23 -73.6796      24 -73.7110      25 -73.6862
      26 -73.6275      27 -73.7692      28 -73.7120      29 -73.7401      30 -73.7124
      31 -73.6499      32 -73.7249      33 -61.2535      34 -61.2154      35 -61.3825
      36 -61.2846      37 -61.3408      38 -61.2862      39 -61.3349      40 -61.2890
      41 -61.2373      42 -61.4185      43 -61.2338      44 -61.1769      45 -61.2057
      46 -61.1295      47 -61.3130      48 -61.2305      49 -61.2955      50 -61.3586
      51 -61.2277      52 -61.2492      53 -61.3459      54 -61.1370      55 -61.2350
      56 -61.2443      57 -61.3214      58 -61.3869      59 -61.1892      60 -61.1148
      61 -61.1735      62 -61.2121      63 -61.1029      64 -61.2423      65 -61.1788
      66 -61.2190      67 -61.2214      68 -61.0417      69 -61.2134      70 -61.2813
      71 -61.0941      72 -61.1436      73 -61.2234      74 -61.3199      75 -61.2815
      76 -61.3084      77 -61.2777      78 -61.1637      79 -61.1781      80 -61.1010
      81 -61.1546      82 -61.5247      83 -61.2663      84 -61.4738      85 -61.3326
      86 -61.2621      87 -61.2513      88 -61.3294      89 -61.1926      90 -61.3696
      91 -61.2261      92 -61.3230      93 -61.2147      94 -61.2279      95 -61.3131



 E-fermi :   7.9405     XC(G=0):  -9.3668     alpha+bet :-16.8580

 Fermi energy:         8.0056640383

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5375      1.00000
      2     -30.4004      1.00000
      3     -30.3953      1.00000
      4     -30.3882      1.00000
      5     -30.3820      1.00000
      6     -30.3745      1.00000
      7     -30.3529      1.00000
      8     -30.3351      1.00000
      9     -30.3292      1.00000
     10     -30.3147      1.00000
     11     -30.3090      1.00000
     12     -30.2977      1.00000
     13     -30.2970      1.00000
     14     -30.2927      1.00000
     15     -30.2833      1.00000
     16     -30.2754      1.00000
     17     -30.2739      1.00000
     18     -30.2710      1.00000
     19     -30.2652      1.00000
     20     -30.2516      1.00000
     21     -30.2388      1.00000
     22     -30.2291      1.00000
     23     -30.2171      1.00000
     24     -30.2132      1.00000
     25     -30.2030      1.00000
     26     -30.1876      1.00000
     27     -30.1824      1.00000
     28     -30.1759      1.00000
     29     -30.1553      1.00000
     30     -30.1398      1.00000
     31     -28.3262      1.00000
     32     -27.9334      1.00000
     33     -16.1062      1.00000
     34     -16.0507      1.00000
     35     -16.0446      1.00000
     36     -15.7755      1.00000
     37     -15.7013      1.00000
     38     -15.6955      1.00000
     39     -15.6883      1.00000
     40     -15.4344      1.00000
     41     -15.3273      1.00000
     42     -15.3072      1.00000
     43     -15.2882      1.00000
     44     -15.2690      1.00000
     45     -15.2613      1.00000
     46     -15.2529      1.00000
     47     -15.2446      1.00000
     48     -15.2252      1.00000
     49     -15.2086      1.00000
     50     -15.1899      1.00000
     51     -15.1778      1.00000
     52     -15.1691      1.00000
     53     -15.1642      1.00000
     54     -15.1580      1.00000
     55     -15.1476      1.00000
     56     -15.1375      1.00000
     57     -15.1364      1.00000
     58     -15.1240      1.00000
     59     -15.1140      1.00000
     60     -15.1019      1.00000
     61     -15.0936      1.00000
     62     -15.0812      1.00000
     63     -15.0658      1.00000
     64     -15.0236      1.00000
     65     -14.9949      1.00000
     66     -14.9228      1.00000
     67     -14.8797      1.00000
     68     -14.8641      1.00000
     69     -14.5936      1.00000
     70     -14.4365      1.00000
     71     -14.4363      1.00000
     72     -14.4254      1.00000
     73     -14.3810      1.00000
     74     -14.3614      1.00000
     75     -14.3498      1.00000
     76     -14.3164      1.00000
     77     -14.2727      1.00000
     78     -14.2645      1.00000
     79     -14.2559      1.00000
     80     -14.2226      1.00000
     81     -13.8520      1.00000
     82     -13.2801      1.00000
     83     -13.1877      1.00000
     84     -13.1769      1.00000
     85     -13.1682      1.00000
     86     -13.1616      1.00000
     87     -13.1303      1.00000
     88     -13.1243      1.00000
     89     -12.9964      1.00000
     90     -12.7920      1.00000
     91     -12.7714      1.00000
     92     -12.7640      1.00000
     93     -12.7493      1.00000
     94     -12.7360      1.00000
     95     -12.3566      1.00000
     96     -12.0824      1.00000
     97     -12.0638      1.00000
     98     -12.0574      1.00000
     99     -12.0339      1.00000
    100     -12.0300      1.00000
    101     -12.0227      1.00000
    102     -12.0071      1.00000
    103     -11.9934      1.00000
    104     -11.9630      1.00000
    105     -11.9426      1.00000
    106     -11.8833      1.00000
    107     -11.8573      1.00000
    108     -11.7095      1.00000
    109     -11.7065      1.00000
    110     -11.6957      1.00000
    111     -11.6899      1.00000
    112     -11.6842      1.00000
    113     -11.6732      1.00000
    114     -11.6692      1.00000
    115     -11.6640      1.00000
    116     -11.6624      1.00000
    117     -11.6446      1.00000
    118     -11.6329      1.00000
    119     -11.6308      1.00000
    120     -11.6249      1.00000
    121     -11.6222      1.00000
    122     -11.6213      1.00000
    123     -11.6120      1.00000
    124     -11.6047      1.00000
    125     -11.5972      1.00000
    126     -11.5931      1.00000
    127     -11.5906      1.00000
    128     -11.5859      1.00000
    129     -11.5833      1.00000
    130     -11.5806      1.00000
    131     -11.5702      1.00000
    132     -11.5623      1.00000
    133     -11.5572      1.00000
    134     -11.3988      1.00000
    135     -11.3856      1.00000
    136     -11.3441      1.00000
    137     -11.3290      1.00000
    138     -11.0482      1.00000
    139     -10.9930      1.00000
    140     -10.9296      1.00000
    141     -10.9277      1.00000
    142     -10.6672      1.00000
    143     -10.3945      1.00000
    144     -10.0938      1.00000
    145     -10.0641      1.00000
    146     -10.0508      1.00000
    147     -10.0353      1.00000
    148     -10.0225      1.00000
    149      -9.9836      1.00000
    150      -9.9495      1.00000
    151      -9.9366      1.00000
    152      -9.9252      1.00000
    153      -9.9035      1.00000
    154      -9.8491      1.00000
    155      -9.6508      1.00000
    156      -9.6067      1.00000
    157      -9.5729      1.00000
    158      -9.5633      1.00000
    159      -9.5592      1.00000
    160      -9.5267      1.00000
    161      -9.5107      1.00000
    162      -9.5087      1.00000
    163      -9.4916      1.00000
    164      -9.4582      1.00000
    165      -9.4367      1.00000
    166      -9.4327      1.00000
    167      -9.4090      1.00000
    168      -9.3750      1.00000
    169      -9.3591      1.00000
    170      -9.3413      1.00000
    171      -9.2887      1.00000
    172      -9.2873      1.00000
    173      -9.2727      1.00000
    174      -9.2455      1.00000
    175      -9.2340      1.00000
    176      -9.2265      1.00000
    177      -9.2078      1.00000
    178      -9.1640      1.00000
    179      -9.0143      1.00000
    180      -8.9995      1.00000
    181      -8.9886      1.00000
    182      -8.8666      1.00000
    183      -8.8626      1.00000
    184      -8.7778      1.00000
    185      -8.6070      1.00000
    186      -8.4267      1.00000
    187      -8.4041      1.00000
    188      -8.3956      1.00000
    189      -7.7806      1.00000
    190      -7.6732      1.00000
    191      -7.6677      1.00000
    192       0.2599      1.00000
    193       0.2632      1.00000
    194       0.2655      1.00000
    195       0.2674      1.00000
    196       0.2742      1.00000
    197       0.2820      1.00000
    198       1.1626      1.00000
    199       1.1740      1.00000
    200       1.1926      1.00000
    201       1.2049      1.00000
    202       1.2222      1.00000
    203       1.2343      1.00000
    204       1.2438      1.00000
    205       1.2476      1.00000
    206       1.2588      1.00000
    207       1.2615      1.00000
    208       1.2840      1.00000
    209       1.3134      1.00000
    210       1.3237      1.00000
    211       1.3259      1.00000
    212       1.3370      1.00000
    213       1.3408      1.00000
    214       1.3569      1.00000
    215       1.3586      1.00000
    216       1.3685      1.00000
    217       1.3776      1.00000
    218       1.3913      1.00000
    219       1.3962      1.00000
    220       1.4189      1.00000
    221       1.4538      1.00000
    222       1.4598      1.00000
    223       1.4711      1.00000
    224       1.5871      1.00000
    225       1.5963      1.00000
    226       1.6078      1.00000
    227       1.6175      1.00000
    228       1.6228      1.00000
    229       1.6344      1.00000
    230       1.6372      1.00000
    231       1.6489      1.00000
    232       1.6636      1.00000
    233       1.6737      1.00000
    234       1.6781      1.00000
    235       1.6852      1.00000
    236       1.6954      1.00000
    237       1.7015      1.00000
    238       1.7058      1.00000
    239       1.7181      1.00000
    240       1.7311      1.00000
    241       1.7325      1.00000
    242       1.7356      1.00000
    243       1.7486      1.00000
    244       1.7942      1.00000
    245       1.8162      1.00000
    246       1.8338      1.00000
    247       1.8585      1.00000
    248       1.8819      1.00000
    249       1.9045      1.00000
    250       1.9157      1.00000
    251       1.9754      1.00000
    252       1.9866      1.00000
    253       2.0026      1.00000
    254       2.0102      1.00000
    255       2.0333      1.00000
    256       2.0426      1.00000
    257       2.1005      1.00000
    258       2.1131      1.00000
    259       2.1365      1.00000
    260       2.1507      1.00000
    261       2.1905      1.00000
    262       2.1980      1.00000
    263       2.2368      1.00000
    264       2.2471      1.00000
    265       2.2499      1.00000
    266       2.4848      1.00000
    267       2.5043      1.00000
    268       2.5051      1.00000
    269       2.5095      1.00000
    270       2.5179      1.00000
    271       2.5219      1.00000
    272       2.5422      1.00000
    273       2.5551      1.00000
    274       2.5637      1.00000
    275       2.6773      1.00000
    276       2.6944      1.00000
    277       2.7034      1.00000
    278       2.8770      1.00000
    279       2.9555      1.00000
    280       2.9702      1.00000
    281       2.9875      1.00000
    282       2.9967      1.00000
    283       3.0167      1.00000
    284       3.0350      1.00000
    285       3.0421      1.00000
    286       3.0713      1.00000
    287       3.0933      1.00000
    288       3.1146      1.00000
    289       3.1208      1.00000
    290       3.1311      1.00000
    291       3.1546      1.00000
    292       3.1866      1.00000
    293       3.1916      1.00000
    294       3.1996      1.00000
    295       3.2249      1.00000
    296       3.2349      1.00000
    297       3.2362      1.00000
    298       3.2644      1.00000
    299       3.2694      1.00000
    300       3.2808      1.00000
    301       3.2935      1.00000
    302       3.3038      1.00000
    303       3.3058      1.00000
    304       3.3262      1.00000
    305       3.3305      1.00000
    306       3.3403      1.00000
    307       3.3499      1.00000
    308       3.3597      1.00000
    309       3.3676      1.00000
    310       3.3732      1.00000
    311       3.3869      1.00000
    312       3.3971      1.00000
    313       3.4451      1.00000
    314       3.4497      1.00000
    315       3.4586      1.00000
    316       3.4652      1.00000
    317       3.4763      1.00000
    318       3.5212      1.00000
    319       3.5247      1.00000
    320       3.5369      1.00000
    321       3.5451      1.00000
    322       3.5814      1.00000
    323       3.5996      1.00000
    324       3.6129      1.00000
    325       3.6203      1.00000
    326       3.6328      1.00000
    327       3.6790      1.00000
    328       3.7084      1.00000
    329       3.7128      1.00000
    330       3.7335      1.00000
    331       3.7496      1.00000
    332       3.7836      1.00000
    333       3.7943      1.00000
    334       3.8203      1.00000
    335       3.8356      1.00000
    336       3.8436      1.00000
    337       3.8560      1.00000
    338       3.8641      1.00000
    339       3.8771      1.00000
    340       3.8894      1.00000
    341       3.8913      1.00000
    342       3.9040      1.00000
    343       3.9059      1.00000
    344       3.9087      1.00000
    345       3.9168      1.00000
    346       3.9268      1.00000
    347       3.9296      1.00000
    348       3.9412      1.00000
    349       3.9543      1.00000
    350       3.9837      1.00000
    351       4.0041      1.00000
    352       4.0117      1.00000
    353       4.0189      1.00000
    354       4.0962      1.00000
    355       4.1022      1.00000
    356       4.1075      1.00000
    357       4.3132      1.00000
    358       4.3579      1.00000
    359       4.3958      1.00000
    360       4.4004      1.00000
    361       4.4060      1.00000
    362       4.4210      1.00000
    363       4.4411      1.00000
    364       4.4498      1.00000
    365       4.4656      1.00000
    366       4.4674      1.00000
    367       4.4755      1.00000
    368       4.4843      1.00000
    369       4.6346      1.00000
    370       4.6468      1.00000
    371       4.6521      1.00000
    372       4.7194      1.00000
    373       4.7262      1.00000
    374       4.7308      1.00000
    375       4.7324      1.00000
    376       4.7451      1.00000
    377       4.7678      1.00000
    378       4.7746      1.00000
    379       4.7833      1.00000
    380       4.7967      1.00000
    381       7.7584      1.00000
    382       8.4593      0.00000
    383       8.4618      0.00000
    384       8.4798      0.00000
    385       8.4904      0.00000
    386       8.5439      0.00000
    387       8.5566      0.00000
    388       8.5591      0.00000
    389       8.5644      0.00000
    390       8.5672      0.00000
    391       8.5786      0.00000
    392       8.6177      0.00000
    393       8.6277      0.00000
    394       8.6356      0.00000
    395       8.6374      0.00000
    396       8.6439      0.00000
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    405       8.6778      0.00000
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    407       8.6910      0.00000
    408       8.6950      0.00000
    409       8.7054      0.00000
    410       8.7135      0.00000
    411       8.7385      0.00000
    412       8.7463      0.00000
    413       8.7553      0.00000
    414       8.7584      0.00000
    415       8.7634      0.00000
    416       8.7659      0.00000
    417       8.7674      0.00000
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    447       8.8908      0.00000
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    449       8.8993      0.00000
    450       8.9046      0.00000
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    454       8.9414      0.00000
    455       8.9440      0.00000
    456       8.9528      0.00000
    457       8.9589      0.00000
    458       8.9624      0.00000
    459       8.9659      0.00000
    460       8.9694      0.00000
    461       8.9710      0.00000
    462       8.9723      0.00000
    463       8.9798      0.00000
    464       8.9873      0.00000
 Fermi energy:         7.9404577959

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5376      1.00000
      2     -30.4007      1.00000
      3     -30.3955      1.00000
      4     -30.3881      1.00000
      5     -30.3820      1.00000
      6     -30.3747      1.00000
      7     -30.3532      1.00000
      8     -30.3353      1.00000
      9     -30.3294      1.00000
     10     -30.3145      1.00000
     11     -30.3085      1.00000
     12     -30.2980      1.00000
     13     -30.2971      1.00000
     14     -30.2936      1.00000
     15     -30.2831      1.00000
     16     -30.2756      1.00000
     17     -30.2746      1.00000
     18     -30.2712      1.00000
     19     -30.2664      1.00000
     20     -30.2506      1.00000
     21     -30.2369      1.00000
     22     -30.2289      1.00000
     23     -30.2180      1.00000
     24     -30.2133      1.00000
     25     -30.2024      1.00000
     26     -30.1873      1.00000
     27     -30.1829      1.00000
     28     -30.1750      1.00000
     29     -30.1547      1.00000
     30     -30.1356      1.00000
     31     -28.3619      1.00000
     32     -27.9014      1.00000
     33     -16.1062      1.00000
     34     -16.0508      1.00000
     35     -16.0446      1.00000
     36     -15.7754      1.00000
     37     -15.7014      1.00000
     38     -15.6958      1.00000
     39     -15.6882      1.00000
     40     -15.4343      1.00000
     41     -15.3272      1.00000
     42     -15.3072      1.00000
     43     -15.2881      1.00000
     44     -15.2691      1.00000
     45     -15.2611      1.00000
     46     -15.2526      1.00000
     47     -15.2445      1.00000
     48     -15.2254      1.00000
     49     -15.2088      1.00000
     50     -15.1903      1.00000
     51     -15.1778      1.00000
     52     -15.1691      1.00000
     53     -15.1642      1.00000
     54     -15.1578      1.00000
     55     -15.1479      1.00000
     56     -15.1373      1.00000
     57     -15.1367      1.00000
     58     -15.1240      1.00000
     59     -15.1140      1.00000
     60     -15.1018      1.00000
     61     -15.0935      1.00000
     62     -15.0804      1.00000
     63     -15.0673      1.00000
     64     -15.0232      1.00000
     65     -14.9941      1.00000
     66     -14.9209      1.00000
     67     -14.8803      1.00000
     68     -14.8657      1.00000
     69     -14.5933      1.00000
     70     -14.4371      1.00000
     71     -14.4361      1.00000
     72     -14.4254      1.00000
     73     -14.3805      1.00000
     74     -14.3609      1.00000
     75     -14.3503      1.00000
     76     -14.3167      1.00000
     77     -14.2770      1.00000
     78     -14.2603      1.00000
     79     -14.2580      1.00000
     80     -14.2209      1.00000
     81     -13.8515      1.00000
     82     -13.2801      1.00000
     83     -13.1880      1.00000
     84     -13.1772      1.00000
     85     -13.1681      1.00000
     86     -13.1619      1.00000
     87     -13.1303      1.00000
     88     -13.1240      1.00000
     89     -12.9965      1.00000
     90     -12.7921      1.00000
     91     -12.7704      1.00000
     92     -12.7654      1.00000
     93     -12.7491      1.00000
     94     -12.7363      1.00000
     95     -12.3569      1.00000
     96     -12.0824      1.00000
     97     -12.0640      1.00000
     98     -12.0586      1.00000
     99     -12.0328      1.00000
    100     -12.0308      1.00000
    101     -12.0216      1.00000
    102     -12.0073      1.00000
    103     -11.9929      1.00000
    104     -11.9637      1.00000
    105     -11.9430      1.00000
    106     -11.8823      1.00000
    107     -11.8574      1.00000
    108     -11.7094      1.00000
    109     -11.7065      1.00000
    110     -11.6959      1.00000
    111     -11.6899      1.00000
    112     -11.6845      1.00000
    113     -11.6730      1.00000
    114     -11.6689      1.00000
    115     -11.6640      1.00000
    116     -11.6623      1.00000
    117     -11.6444      1.00000
    118     -11.6331      1.00000
    119     -11.6307      1.00000
    120     -11.6252      1.00000
    121     -11.6221      1.00000
    122     -11.6213      1.00000
    123     -11.6124      1.00000
    124     -11.6056      1.00000
    125     -11.5969      1.00000
    126     -11.5927      1.00000
    127     -11.5904      1.00000
    128     -11.5860      1.00000
    129     -11.5834      1.00000
    130     -11.5801      1.00000
    131     -11.5690      1.00000
    132     -11.5620      1.00000
    133     -11.5567      1.00000
    134     -11.3992      1.00000
    135     -11.3856      1.00000
    136     -11.3468      1.00000
    137     -11.3264      1.00000
    138     -11.0483      1.00000
    139     -10.9985      1.00000
    140     -10.9400      1.00000
    141     -10.9190      1.00000
    142     -10.6797      1.00000
    143     -10.3813      1.00000
    144     -10.0937      1.00000
    145     -10.0640      1.00000
    146     -10.0508      1.00000
    147     -10.0357      1.00000
    148     -10.0193      1.00000
    149      -9.9819      1.00000
    150      -9.9453      1.00000
    151      -9.9312      1.00000
    152      -9.9300      1.00000
    153      -9.9105      1.00000
    154      -9.8482      1.00000
    155      -9.6473      1.00000
    156      -9.6073      1.00000
    157      -9.5753      1.00000
    158      -9.5638      1.00000
    159      -9.5600      1.00000
    160      -9.5287      1.00000
    161      -9.5120      1.00000
    162      -9.5101      1.00000
    163      -9.4903      1.00000
    164      -9.4550      1.00000
    165      -9.4372      1.00000
    166      -9.4330      1.00000
    167      -9.4148      1.00000
    168      -9.3747      1.00000
    169      -9.3582      1.00000
    170      -9.3414      1.00000
    171      -9.2889      1.00000
    172      -9.2849      1.00000
    173      -9.2723      1.00000
    174      -9.2496      1.00000
    175      -9.2351      1.00000
    176      -9.2242      1.00000
    177      -9.2084      1.00000
    178      -9.1634      1.00000
    179      -9.0228      1.00000
    180      -9.0119      1.00000
    181      -9.0046      1.00000
    182      -8.8538      1.00000
    183      -8.8410      1.00000
    184      -8.7871      1.00000
    185      -8.6063      1.00000
    186      -8.4176      1.00000
    187      -8.4028      1.00000
    188      -8.3920      1.00000
    189      -7.7795      1.00000
    190      -7.6724      1.00000
    191      -7.6654      1.00000
    192       0.2601      1.00000
    193       0.2628      1.00000
    194       0.2655      1.00000
    195       0.2672      1.00000
    196       0.2742      1.00000
    197       0.2820      1.00000
    198       1.1626      1.00000
    199       1.1738      1.00000
    200       1.1926      1.00000
    201       1.2044      1.00000
    202       1.2225      1.00000
    203       1.2342      1.00000
    204       1.2446      1.00000
    205       1.2473      1.00000
    206       1.2588      1.00000
    207       1.2615      1.00000
    208       1.2841      1.00000
    209       1.3135      1.00000
    210       1.3234      1.00000
    211       1.3258      1.00000
    212       1.3368      1.00000
    213       1.3416      1.00000
    214       1.3566      1.00000
    215       1.3579      1.00000
    216       1.3686      1.00000
    217       1.3776      1.00000
    218       1.3915      1.00000
    219       1.3960      1.00000
    220       1.4179      1.00000
    221       1.4542      1.00000
    222       1.4596      1.00000
    223       1.4710      1.00000
    224       1.5874      1.00000
    225       1.5961      1.00000
    226       1.6080      1.00000
    227       1.6166      1.00000
    228       1.6235      1.00000
    229       1.6335      1.00000
    230       1.6382      1.00000
    231       1.6488      1.00000
    232       1.6635      1.00000
    233       1.6734      1.00000
    234       1.6780      1.00000
    235       1.6849      1.00000
    236       1.6952      1.00000
    237       1.7022      1.00000
    238       1.7059      1.00000
    239       1.7180      1.00000
    240       1.7311      1.00000
    241       1.7324      1.00000
    242       1.7357      1.00000
    243       1.7487      1.00000
    244       1.7942      1.00000
    245       1.8160      1.00000
    246       1.8334      1.00000
    247       1.8576      1.00000
    248       1.8824      1.00000
    249       1.9046      1.00000
    250       1.9158      1.00000
    251       1.9752      1.00000
    252       1.9864      1.00000
    253       2.0021      1.00000
    254       2.0102      1.00000
    255       2.0333      1.00000
    256       2.0426      1.00000
    257       2.0998      1.00000
    258       2.1132      1.00000
    259       2.1365      1.00000
    260       2.1508      1.00000
    261       2.1908      1.00000
    262       2.1979      1.00000
    263       2.2371      1.00000
    264       2.2470      1.00000
    265       2.2500      1.00000
    266       2.4848      1.00000
    267       2.5041      1.00000
    268       2.5050      1.00000
    269       2.5085      1.00000
    270       2.5189      1.00000
    271       2.5221      1.00000
    272       2.5422      1.00000
    273       2.5550      1.00000
    274       2.5638      1.00000
    275       2.6772      1.00000
    276       2.6928      1.00000
    277       2.7048      1.00000
    278       2.8771      1.00000
    279       2.9555      1.00000
    280       2.9702      1.00000
    281       2.9874      1.00000
    282       2.9966      1.00000
    283       3.0167      1.00000
    284       3.0352      1.00000
    285       3.0421      1.00000
    286       3.0714      1.00000
    287       3.0932      1.00000
    288       3.1134      1.00000
    289       3.1217      1.00000
    290       3.1309      1.00000
    291       3.1548      1.00000
    292       3.1871      1.00000
    293       3.1921      1.00000
    294       3.1996      1.00000
    295       3.2239      1.00000
    296       3.2327      1.00000
    297       3.2382      1.00000
    298       3.2640      1.00000
    299       3.2698      1.00000
    300       3.2804      1.00000
    301       3.2942      1.00000
    302       3.3024      1.00000
    303       3.3068      1.00000
    304       3.3257      1.00000
    305       3.3298      1.00000
    306       3.3403      1.00000
    307       3.3500      1.00000
    308       3.3601      1.00000
    309       3.3673      1.00000
    310       3.3734      1.00000
    311       3.3872      1.00000
    312       3.3969      1.00000
    313       3.4446      1.00000
    314       3.4484      1.00000
    315       3.4594      1.00000
    316       3.4652      1.00000
    317       3.4757      1.00000
    318       3.5204      1.00000
    319       3.5246      1.00000
    320       3.5365      1.00000
    321       3.5456      1.00000
    322       3.5820      1.00000
    323       3.5991      1.00000
    324       3.6126      1.00000
    325       3.6214      1.00000
    326       3.6329      1.00000
    327       3.6782      1.00000
    328       3.7087      1.00000
    329       3.7134      1.00000
    330       3.7329      1.00000
    331       3.7498      1.00000
    332       3.7838      1.00000
    333       3.7949      1.00000
    334       3.8202      1.00000
    335       3.8352      1.00000
    336       3.8414      1.00000
    337       3.8579      1.00000
    338       3.8633      1.00000
    339       3.8776      1.00000
    340       3.8893      1.00000
    341       3.8914      1.00000
    342       3.9053      1.00000
    343       3.9069      1.00000
    344       3.9085      1.00000
    345       3.9157      1.00000
    346       3.9259      1.00000
    347       3.9294      1.00000
    348       3.9407      1.00000
    349       3.9541      1.00000
    350       3.9831      1.00000
    351       4.0042      1.00000
    352       4.0125      1.00000
    353       4.0192      1.00000
    354       4.0962      1.00000
    355       4.1013      1.00000
    356       4.1079      1.00000
    357       4.3132      1.00000
    358       4.3584      1.00000
    359       4.3953      1.00000
    360       4.4000      1.00000
    361       4.4060      1.00000
    362       4.4211      1.00000
    363       4.4407      1.00000
    364       4.4487      1.00000
    365       4.4652      1.00000
    366       4.4677      1.00000
    367       4.4760      1.00000
    368       4.4842      1.00000
    369       4.6347      1.00000
    370       4.6466      1.00000
    371       4.6517      1.00000
    372       4.7203      1.00000
    373       4.7262      1.00000
    374       4.7310      1.00000
    375       4.7321      1.00000
    376       4.7449      1.00000
    377       4.7672      1.00000
    378       4.7734      1.00000
    379       4.7858      1.00000
    380       4.7965      1.00000
    381       7.6996      1.00000
    382       8.4583      0.00000
    383       8.4620      0.00000
    384       8.4788      0.00000
    385       8.4913      0.00000
    386       8.5436      0.00000
    387       8.5532      0.00000
    388       8.5583      0.00000
    389       8.5658      0.00000
    390       8.5670      0.00000
    391       8.5801      0.00000
    392       8.6177      0.00000
    393       8.6275      0.00000
    394       8.6360      0.00000
    395       8.6373      0.00000
    396       8.6413      0.00000
    397       8.6460      0.00000
    398       8.6480      0.00000
    399       8.6529      0.00000
    400       8.6558      0.00000
    401       8.6589      0.00000
    402       8.6616      0.00000
    403       8.6717      0.00000
    404       8.6772      0.00000
    405       8.6806      0.00000
    406       8.6833      0.00000
    407       8.6919      0.00000
    408       8.6936      0.00000
    409       8.7068      0.00000
    410       8.7136      0.00000
    411       8.7377      0.00000
    412       8.7480      0.00000
    413       8.7524      0.00000
    414       8.7575      0.00000
    415       8.7618      0.00000
    416       8.7659      0.00000
    417       8.7669      0.00000
    418       8.7713      0.00000
    419       8.7720      0.00000
    420       8.7746      0.00000
    421       8.7785      0.00000
    422       8.7800      0.00000
    423       8.7830      0.00000
    424       8.7840      0.00000
    425       8.7848      0.00000
    426       8.7885      0.00000
    427       8.7900      0.00000
    428       8.7917      0.00000
    429       8.7966      0.00000
    430       8.8004      0.00000
    431       8.8044      0.00000
    432       8.8105      0.00000
    433       8.8181      0.00000
    434       8.8249      0.00000
    435       8.8269      0.00000
    436       8.8288      0.00000
    437       8.8366      0.00000
    438       8.8448      0.00000
    439       8.8522      0.00000
    440       8.8549      0.00000
    441       8.8627      0.00000
    442       8.8728      0.00000
    443       8.8761      0.00000
    444       8.8800      0.00000
    445       8.8858      0.00000
    446       8.8891      0.00000
    447       8.8924      0.00000
    448       8.8954      0.00000
    449       8.9005      0.00000
    450       8.9054      0.00000
    451       8.9150      0.00000
    452       8.9305      0.00000
    453       8.9358      0.00000
    454       8.9415      0.00000
    455       8.9442      0.00000
    456       8.9527      0.00000
    457       8.9592      0.00000
    458       8.9619      0.00000
    459       8.9651      0.00000
    460       8.9697      0.00000
    461       8.9709      0.00000
    462       8.9732      0.00000
    463       8.9806      0.00000
    464       8.9833      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
 21.733 -16.308  -0.006  -0.008   0.013   0.004   0.005  -0.009
-16.308   8.059   0.003   0.004  -0.006  -0.002  -0.003   0.005
 -0.006   0.003  10.564   0.005  -0.002  -5.306  -0.004   0.002
 -0.008   0.004   0.005  10.565  -0.001  -0.004  -5.307   0.001
  0.013  -0.006  -0.002  -0.001  10.565   0.002   0.001  -5.308
  0.004  -0.002  -5.306  -0.004   0.002  14.044   0.004  -0.002
  0.005  -0.003  -0.004  -5.307   0.001   0.004  14.044  -0.001
 -0.009   0.005   0.002   0.001  -5.308  -0.002  -0.001  14.046
 -0.001   0.000   0.004   0.000  -0.002  -0.002  -0.000   0.001
  0.003  -0.001  -0.002  -0.002   0.000   0.001   0.001  -0.000
 -0.000  -0.000   0.001  -0.002  -0.002  -0.000   0.001   0.001
 -0.000   0.000   0.000   0.004  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.002  -0.000   0.004  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.004   0.004   0.000  -0.002
 -0.006   0.003   0.004   0.004  -0.000  -0.002  -0.002   0.000
  0.000   0.000  -0.002   0.005   0.004   0.001  -0.003  -0.003
  0.001  -0.000  -0.000  -0.007   0.005   0.000   0.004  -0.002
 -0.001   0.000  -0.003   0.000  -0.007   0.002   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.001  -0.003  -0.000   0.000
 -0.001   0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.002
 -0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.000  -0.000   0.001  -0.015   0.001  -0.001   0.004  -0.000
  0.001  -0.001  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.002  -0.000   0.000
 -0.001   0.001   0.000  -0.000  -0.011   0.000   0.000   0.003
 -0.000   0.000   0.013   0.001  -0.001  -0.003  -0.000   0.000
 -0.001   0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.001
 -0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.000  -0.000   0.001  -0.015   0.001  -0.001   0.004  -0.000
  0.001  -0.001  -0.000  -0.001   0.008   0.000   0.001  -0.002
  0.000   0.000   0.003   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
 pseudopotential strength for first ion, spin component:           2
 21.728 -16.304  -0.006  -0.008   0.013   0.004   0.005  -0.009
-16.304   8.055   0.003   0.004  -0.006  -0.002  -0.003   0.005
 -0.006   0.003  10.561   0.005  -0.002  -5.304  -0.004   0.002
 -0.008   0.004   0.005  10.562  -0.000  -0.004  -5.304   0.001
  0.013  -0.006  -0.002  -0.000  10.561   0.002   0.001  -5.306
  0.004  -0.002  -5.304  -0.004   0.002  14.043   0.003  -0.002
  0.005  -0.003  -0.004  -5.304   0.001   0.003  14.043  -0.001
 -0.009   0.005   0.002   0.001  -5.306  -0.002  -0.001  14.045
 -0.001   0.000   0.004   0.000  -0.002  -0.002  -0.000   0.001
  0.003  -0.001  -0.002  -0.002   0.000   0.001   0.001  -0.000
  0.000  -0.000   0.001  -0.003  -0.002  -0.000   0.001   0.001
 -0.000   0.000   0.000   0.004  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.002  -0.000   0.004  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.004   0.004   0.000  -0.002
 -0.006   0.002   0.004   0.004  -0.000  -0.002  -0.002   0.000
 -0.000   0.000  -0.002   0.005   0.004   0.001  -0.003  -0.003
  0.001  -0.000  -0.000  -0.007   0.005   0.000   0.004  -0.002
 -0.001  -0.000  -0.003   0.000  -0.007   0.002   0.000   0.004
  0.000   0.000   0.013   0.001  -0.001  -0.004  -0.001  -0.000
 -0.001   0.000  -0.001  -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
  0.000  -0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.001  -0.001  -0.000  -0.001   0.008   0.000   0.001  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.002  -0.000   0.000
 -0.001   0.001   0.000   0.000  -0.010   0.000  -0.000   0.002
  0.000   0.000   0.013   0.001  -0.001  -0.003  -0.001  -0.000
 -0.001   0.000  -0.001  -0.001   0.000   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  -0.000
  0.001  -0.001  -0.000  -0.001   0.008   0.000   0.001  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.002  -0.000   0.000
 -0.001   0.001   0.000   0.000  -0.010   0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.950  -0.006  -0.005   0.012   0.002   0.001  -0.005  -0.011   0.037  -0.001  -0.001   0.006  -0.002   0.008  -0.000
 -0.001  -0.006   2.059   0.001  -0.000  -0.082  -0.001   0.000   0.008  -0.001   0.004  -0.003   0.000   0.000   0.000   0.000
 -0.001  -0.005   0.001   2.060   0.000  -0.001  -0.082   0.000  -0.002   0.000   0.000   0.008  -0.003  -0.000   0.000   0.000
  0.001   0.012  -0.000   0.000   2.061   0.000   0.000  -0.083  -0.005  -0.002   0.001  -0.005  -0.001  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.005   0.001  -0.001   0.001   0.000  -0.001   0.000  -0.000
 -0.000   0.001  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.001   0.000  -0.000  -0.005   0.001   0.000  -0.000  -0.000
  0.000  -0.005   0.000   0.000  -0.083  -0.000  -0.000   0.019   0.002   0.001  -0.000   0.002   0.000   0.000   0.000  -0.000
  0.000  -0.011   0.008  -0.002  -0.005  -0.005   0.001   0.002   0.776   0.004   0.001   0.046  -0.005   0.153   0.001   0.000
  0.000   0.037  -0.001   0.000  -0.002   0.001   0.000   0.001   0.004   0.771  -0.004  -0.010   0.011   0.001   0.152  -0.001
  0.000  -0.001   0.004   0.000   0.001  -0.001  -0.000  -0.000   0.001  -0.004   0.268  -0.006  -0.003   0.000  -0.001   0.048
  0.000  -0.001  -0.003   0.008  -0.005   0.001  -0.005   0.002   0.046  -0.010  -0.006   0.779  -0.003   0.010  -0.002  -0.001
 -0.001   0.006   0.000  -0.003  -0.001   0.000   0.001   0.000  -0.005   0.011  -0.003  -0.003   0.271  -0.001   0.002  -0.000
 -0.000  -0.002   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.153   0.001   0.000   0.010  -0.001   0.032   0.000   0.000
  0.001   0.008   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.152  -0.001  -0.002   0.002   0.000   0.032  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.048  -0.001  -0.000   0.000  -0.000   0.009
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.000   0.010  -0.002  -0.001   0.154  -0.000   0.002  -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   0.049  -0.000   0.000  -0.000
  0.003  -0.039   0.265   0.022  -0.012  -0.167  -0.019   0.007   0.048  -0.040   0.023  -0.011  -0.024   0.009  -0.007   0.004
  0.001  -0.048   0.005  -0.006   0.035  -0.006   0.006  -0.040  -0.044   0.173   0.007  -0.033   0.016  -0.008   0.037   0.002
 -0.005   0.016   0.190  -0.003   0.002  -0.126  -0.008   0.001   0.051   0.008   0.006  -0.011  -0.003   0.010   0.003   0.001
 -0.001   0.036  -0.013  -0.321  -0.003   0.018   0.208   0.004   0.032   0.035  -0.015  -0.070   0.030   0.006   0.007  -0.003
 -0.001   0.068   0.001  -0.015   0.187   0.002   0.005  -0.127   0.014  -0.010   0.049  -0.002   0.001   0.004  -0.002   0.009
  0.005  -0.038   0.019   0.016  -0.009  -0.008  -0.005   0.002   0.015  -0.009   0.005  -0.006  -0.019   0.003  -0.002   0.001
  0.001  -0.081   0.004  -0.005  -0.235  -0.001   0.003   0.160   0.023   0.034   0.011  -0.007   0.044   0.005   0.007   0.002
 -0.004   0.044  -0.333  -0.030   0.016   0.191   0.022  -0.008  -0.054   0.046  -0.027   0.010   0.029  -0.010   0.008  -0.005
 -0.001   0.052  -0.005   0.010  -0.048   0.006  -0.008   0.045   0.050  -0.189  -0.008   0.037  -0.019   0.009  -0.040  -0.002
  0.005  -0.016  -0.241   0.001  -0.001   0.143   0.009  -0.002  -0.058  -0.007  -0.007   0.012   0.003  -0.011  -0.003  -0.001
  0.002  -0.043   0.019   0.405   0.003  -0.021  -0.236  -0.004  -0.034  -0.039   0.018   0.079  -0.034  -0.007  -0.007   0.003
  0.001  -0.076  -0.000   0.018  -0.238  -0.002  -0.005   0.144  -0.014   0.012  -0.054   0.003  -0.001  -0.004   0.002  -0.010
 -0.005   0.041  -0.022  -0.018   0.011   0.009   0.006  -0.003  -0.017   0.010  -0.006   0.007   0.023  -0.003   0.003  -0.001
 -0.001   0.091  -0.005   0.005   0.299   0.001  -0.003  -0.182  -0.026  -0.038  -0.012   0.005  -0.048  -0.005  -0.007  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   0.000  -0.000  -0.000   0.000   0.000   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  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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   0.001  -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  -0.000  -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   0.001  -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        2.033   5.848   0.956   0.791   9.628
    2        2.032   5.846   0.943   0.784   9.604
    3        2.032   5.846   0.947   0.786   9.611
    4        2.031   5.846   0.942   0.781   9.600
    5        2.030   5.844   0.930   0.774   9.578
    6        2.030   5.845   0.935   0.776   9.586
    7        2.031   5.846   0.939   0.779   9.594
    8        2.032   5.845   0.944   0.782   9.603
    9        2.072   5.815   0.743   1.174   9.805
   10        2.031   5.844   0.937   0.779   9.591
   11        2.030   5.844   0.929   0.773   9.575
   12        2.030   5.844   0.929   0.773   9.576
   13        2.031   5.846   0.943   0.781   9.602
   14        2.032   5.846   0.943   0.784   9.604
   15        2.032   5.847   0.946   0.785   9.610
   16        2.032   5.845   0.943   0.783   9.602
   17        2.073   5.814   0.738   1.176   9.800
   18        2.032   5.845   0.944   0.784   9.604
   19        2.032   5.847   0.946   0.783   9.607
   20        2.042   5.839   1.029   0.813   9.721
   21        2.042   5.840   1.029   0.814   9.725
   22        2.033   5.848   0.953   0.786   9.619
   23        2.032   5.847   0.951   0.785   9.616
   24        2.031   5.844   0.942   0.781   9.598
   25        2.032   5.847   0.951   0.784   9.615
   26        2.032   5.846   0.944   0.784   9.606
   27        2.030   5.843   0.929   0.774   9.576
   28        2.030   5.844   0.931   0.775   9.579
   29        2.032   5.846   0.947   0.784   9.609
   30        2.032   5.844   0.946   0.785   9.607
   31        2.032   5.847   0.950   0.784   9.613
   32        2.031   5.845   0.937   0.778   9.591
   33        1.576   3.499   0.000   0.000   5.075
   34        1.578   3.513   0.000   0.000   5.091
   35        1.578   3.510   0.000   0.000   5.088
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.513   0.000   0.000   5.091
   38        1.578   3.511   0.000   0.000   5.089
   39        1.578   3.510   0.000   0.000   5.088
   40        1.576   3.506   0.000   0.000   5.082
   41        1.576   3.502   0.000   0.000   5.078
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.505   0.000   0.000   5.081
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.499   0.000   0.000   5.075
   46        1.577   3.513   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.086
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.505   0.000   0.000   5.082
   50        1.577   3.504   0.000   0.000   5.081
   51        1.576   3.503   0.000   0.000   5.079
   52        1.576   3.505   0.000   0.000   5.081
   53        1.577   3.507   0.000   0.000   5.084
   54        1.578   3.514   0.000   0.000   5.091
   55        1.576   3.506   0.000   0.000   5.082
   56        1.577   3.509   0.000   0.000   5.086
   57        1.578   3.508   0.000   0.000   5.086
   58        1.578   3.517   0.000   0.000   5.096
   59        1.576   3.506   0.000   0.000   5.082
   60        1.578   3.514   0.000   0.000   5.092
   61        1.576   3.507   0.000   0.000   5.083
   62        1.577   3.507   0.000   0.000   5.084
   63        1.578   3.514   0.000   0.000   5.091
   64        1.578   3.520   0.000   0.000   5.098
   65        1.577   3.505   0.000   0.000   5.082
   66        1.577   3.505   0.000   0.000   5.081
   67        1.577   3.508   0.000   0.000   5.085
   68        1.575   3.509   0.000   0.000   5.084
   69        1.577   3.508   0.000   0.000   5.085
   70        1.577   3.507   0.000   0.000   5.085
   71        1.574   3.496   0.000   0.000   5.070
   72        1.575   3.497   0.000   0.000   5.072
   73        1.577   3.505   0.000   0.000   5.082
   74        1.577   3.509   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.079
   76        1.577   3.507   0.000   0.000   5.084
   77        1.577   3.519   0.000   0.000   5.097
   78        1.577   3.508   0.000   0.000   5.085
   79        1.575   3.499   0.000   0.000   5.074
   80        1.574   3.495   0.000   0.000   5.070
   81        1.576   3.503   0.000   0.000   5.080
   82        1.579   3.522   0.000   0.000   5.101
   83        1.575   3.485   0.000   0.000   5.060
   84        1.579   3.522   0.000   0.000   5.100
   85        1.578   3.509   0.000   0.000   5.087
   86        1.577   3.508   0.000   0.000   5.085
   87        1.577   3.506   0.000   0.000   5.083
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.504   0.000   0.000   5.081
   90        1.578   3.510   0.000   0.000   5.088
   91        1.577   3.503   0.000   0.000   5.080
   92        1.577   3.509   0.000   0.000   5.086
   93        1.577   3.505   0.000   0.000   5.082
   94        1.577   3.505   0.000   0.000   5.082
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.451 407.953  29.915  25.851 628.170



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.010   0.011
    2       -0.000  -0.000   0.001   0.012   0.012
    3       -0.000  -0.000   0.001   0.011   0.012
    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   0.001   0.001
    9       -0.003  -0.007   0.018   0.876   0.884
   10        0.000  -0.000   0.000   0.001   0.001
   11       -0.000  -0.000   0.000   0.002   0.003
   12       -0.000  -0.000   0.000   0.003   0.003
   13        0.000  -0.000   0.000   0.000   0.001
   14        0.000   0.000  -0.001  -0.011  -0.012
   15        0.000   0.000  -0.001  -0.010  -0.010
   16       -0.000   0.000  -0.000  -0.001  -0.001
   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   0.002   0.002
   21        0.000   0.000   0.000   0.002   0.002
   22       -0.000  -0.000   0.000   0.000   0.000
   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   0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.010
   27        0.000   0.000  -0.000  -0.003  -0.003
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.004   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.011
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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  -0.000  -0.002

    CHARGE:  cpu time      0.0755: real time      0.0755
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     55.6453: real time     55.6792
    FORNL :  cpu time      0.6484: real time      0.6488
    STRESS:  cpu time      1.9533: real time      1.9550
    FORCOR:  cpu time      0.2718: real time      0.2723
    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  -18351.67106-18352.01344-18373.92296    20.29955     3.90022    -8.97885
  Hartree  3589.04733  3586.00000  3578.14841     1.17372     0.07348    -3.75312
  E(xc)   -2770.23960 -2770.24098 -2770.27895     0.14441     0.01213    -0.01393
  Local   -1470.85152 -1467.36989 -1437.33810   -19.31104    -3.81853    12.47356
  n-local   724.64169   724.51430   725.01322    -1.81205    -0.24674     0.24276
  augment  -572.60243  -572.55292  -572.80595    -1.55766    -0.01768    -0.02245
  Kinetic 15512.00552 15511.59999 15511.08002     1.77558     0.15840    -0.29934
  Fock     -982.41986  -982.50341  -981.55662     1.59877    -0.21491     0.28658
  -------------------------------------------------------------------------------------
  Total      38.08216    37.60574    38.51117     2.31127    -0.15364    -0.06479
  in kB      49.37054    48.75290    49.92672     2.99638    -0.19918    -0.08399
  external pressure =       49.35 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
 -----------------------------------------------------------------------------------------------
   -.422E+01 -.171E+02 -.209E+02   0.391E+01 0.174E+02 0.213E+02   0.422E+00 -.170E+00 -.232E+00   0.374E-03 0.226E-03 0.192E-04
   0.172E+02 -.366E+01 -.177E+02   -.176E+02 0.384E+01 0.182E+02   0.212E+00 -.214E+00 -.275E+00   0.217E-03 0.302E-03 -.546E-04
   0.159E+02 -.145E+02 -.475E+01   -.164E+02 0.148E+02 0.505E+01   0.348E+00 -.314E+00 -.167E+00   0.446E-03 0.438E-03 -.617E-03
   -.130E+01 -.543E+01 -.426E+01   0.129E+01 0.540E+01 0.458E+01   -.358E-01 0.222E-01 -.154E+00   -.211E-03 0.520E-03 -.113E-03
   -.353E+02 -.359E+02 -.447E+02   0.352E+02 0.356E+02 0.453E+02   0.107E+00 0.708E-01 -.364E+00   -.204E-03 0.545E-03 0.242E-03
   0.331E+02 0.350E+02 -.411E+02   -.329E+02 -.348E+02 0.416E+02   -.102E+00 -.937E-01 -.424E+00   0.191E-03 -.581E-04 -.587E-04
   0.591E+01 0.660E+01 -.272E+01   -.606E+01 -.656E+01 0.299E+01   -.727E-01 -.240E-01 -.201E+00   0.424E-04 -.600E-03 -.319E-03
   -.469E+02 -.453E+02 -.430E+02   0.465E+02 0.450E+02 0.421E+02   0.451E+00 0.354E+00 0.750E+00   -.440E-04 0.514E-03 0.832E-04
   0.110E+03 -.116E+03 -.112E+03   -.110E+03 0.117E+03 0.112E+03   -.806E-01 0.276E+00 0.249E+00   0.142E-03 0.116E-03 0.657E-03
   0.402E+02 0.466E+02 -.354E+02   -.400E+02 -.462E+02 0.345E+02   -.185E+00 -.360E+00 0.745E+00   0.457E-03 -.567E-03 -.838E-04
   0.361E+02 -.434E+02 0.429E+02   -.355E+02 0.431E+02 -.429E+02   -.484E+00 0.189E+00 -.185E+00   -.205E-03 0.280E-03 0.905E-04
   0.371E+02 -.309E+02 0.392E+02   -.370E+02 0.304E+02 -.393E+02   -.108E-01 0.365E+00 -.114E-01   0.547E-03 0.104E-02 -.237E-03
   0.498E+01 -.467E+01 0.646E+01   -.512E+01 0.467E+01 -.617E+01   -.207E-01 -.677E-01 -.985E-01   0.737E-04 0.497E-03 0.465E-03
   -.148E+02 -.192E+01 -.235E+02   0.151E+02 0.160E+01 0.238E+02   -.287E+00 0.277E+00 -.147E+00   -.285E-03 -.258E-03 0.276E-03
   0.473E+01 0.219E+02 -.205E+02   -.425E+01 -.223E+02 0.208E+02   -.351E+00 0.177E+00 -.199E+00   -.227E-03 -.718E-03 0.314E-03
   -.443E+02 -.477E+02 -.460E+02   0.439E+02 0.472E+02 0.449E+02   0.315E+00 0.395E+00 0.824E+00   -.538E-04 0.995E-03 -.331E-04
   -.109E+03 0.108E+03 -.116E+03   0.110E+03 -.109E+03 0.116E+03   0.119E+00 -.111E+00 0.409E+00   -.514E-03 -.403E-03 0.807E-03
   0.460E+02 0.443E+02 -.444E+02   -.456E+02 -.440E+02 0.435E+02   -.383E+00 -.195E+00 0.704E+00   0.134E-03 -.974E-03 -.362E-03
   -.110E+02 -.144E+02 0.215E+01   0.110E+02 0.142E+02 -.270E+01   0.519E-02 0.548E-01 0.366E+00   0.152E-03 0.637E-03 -.310E-03
   -.117E+03 -.117E+03 0.110E+03   0.115E+03 0.116E+03 -.110E+03   0.115E+01 0.101E+01 -.655E+00   -.554E-04 0.126E-02 -.370E-03
   0.120E+03 0.107E+03 0.111E+03   -.119E+03 -.106E+03 -.110E+03   -.111E+01 -.868E+00 -.674E+00   -.386E-03 -.890E-03 -.174E-03
   0.175E+02 0.679E+01 0.509E+01   -.173E+02 -.675E+01 -.558E+01   -.223E+00 0.690E-01 0.323E+00   0.254E-03 -.109E-02 -.116E-03
   0.636E+00 -.134E+02 0.178E+02   -.196E+00 0.131E+02 -.177E+02   -.304E+00 0.827E-01 -.157E+00   -.219E-03 0.307E-03 0.310E-03
   0.429E+02 -.437E+02 0.489E+02   -.420E+02 0.427E+02 -.480E+02   -.648E+00 0.635E+00 -.865E+00   -.756E-04 0.677E-03 -.278E-03
   0.126E+02 0.325E+01 0.869E+01   -.126E+02 -.353E+01 -.857E+01   -.112E+00 0.242E+00 -.104E+00   0.129E-03 -.441E-03 -.117E-03
   -.192E+02 0.214E+02 0.208E+01   0.195E+02 -.217E+02 -.169E+01   -.226E+00 0.210E+00 -.319E+00   0.236E-03 -.948E-03 -.213E-03
   -.457E+02 0.407E+02 0.426E+02   0.453E+02 -.401E+02 -.426E+02   0.213E+00 -.470E+00 -.239E-01   0.675E-04 -.651E-03 -.193E-03
   -.386E+02 0.426E+02 0.462E+02   0.381E+02 -.422E+02 -.460E+02   0.456E+00 -.638E-01 -.171E+00   -.381E-03 -.884E-03 -.177E-04
   -.963E+01 0.112E+01 0.129E+02   0.951E+01 -.721E+00 -.128E+02   -.479E-01 -.338E+00 -.421E-01   -.126E-03 0.742E-03 -.288E-04
   -.446E+02 0.425E+02 0.519E+02   0.439E+02 -.415E+02 -.509E+02   0.663E+00 -.573E+00 -.867E+00   -.236E-04 -.473E-03 -.301E-03
   0.808E-01 0.133E+02 0.125E+02   -.392E+00 -.133E+02 -.124E+02   0.327E+00 -.273E-01 -.318E-01   0.993E-04 -.763E-03 0.465E-03
   -.823E+01 0.522E+01 0.331E+01   0.818E+01 -.516E+01 -.326E+01   0.102E+00 -.547E-01 0.680E-01   -.245E-04 -.546E-03 0.114E-03
   -.531E+01 0.112E+01 0.391E+01   0.555E+01 -.131E+01 -.404E+01   -.136E+00 0.173E+00 0.107E+00   0.386E-03 0.286E-03 0.264E-03
   -.419E+02 0.395E+02 0.159E+02   0.429E+02 -.401E+02 -.166E+02   -.806E+00 0.353E+00 0.496E+00   -.366E-03 -.883E-03 0.231E-03
   -.335E+02 -.886E+01 0.328E+02   0.342E+02 0.969E+01 -.334E+02   -.530E+00 -.805E+00 0.477E+00   -.428E-03 0.590E-03 0.842E-04
   0.291E+02 0.279E+02 0.977E+01   -.291E+02 -.280E+02 -.104E+02   0.398E-01 0.227E+00 0.570E+00   0.124E-04 -.151E-02 -.351E-03
   0.253E+01 -.108E+01 0.458E+01   -.284E+01 0.104E+01 -.486E+01   0.290E+00 0.110E-01 0.228E+00   0.152E-03 0.312E-03 -.902E-04
   -.256E+02 -.310E+02 0.132E+02   0.257E+02 0.313E+02 -.146E+02   -.278E+00 -.230E+00 0.135E+01   0.817E-04 0.752E-03 -.300E-03
   0.240E+02 0.116E+02 0.224E+02   -.236E+02 -.127E+02 -.221E+02   -.349E+00 0.102E+01 -.188E+00   -.361E-04 0.115E-03 -.229E-03
   -.189E+01 0.920E+01 0.505E+01   0.152E+01 -.931E+01 -.497E+01   0.451E+00 0.123E-01 -.233E-01   0.273E-03 -.316E-03 0.162E-03
   -.586E+01 -.411E+01 0.111E+02   0.602E+01 0.476E+01 -.117E+02   -.274E+00 -.645E+00 0.561E+00   -.367E-03 0.253E-03 0.246E-03
   -.224E+01 0.356E+00 -.442E+01   0.256E+01 -.357E+00 0.473E+01   -.218E+00 -.224E-01 -.258E+00   0.248E-04 -.199E-03 0.400E-03
   -.300E+01 0.258E+01 -.647E+01   0.271E+01 -.196E+01 0.687E+01   0.187E+00 -.611E+00 -.378E+00   -.173E-03 -.210E-03 0.180E-03
   -.383E+02 -.102E+02 -.373E+02   0.389E+02 0.106E+02 0.377E+02   -.514E+00 -.330E+00 -.410E+00   0.102E-03 -.116E-06 -.231E-04
   0.179E+01 0.205E+01 0.295E+01   -.184E+01 -.207E+01 -.303E+01   -.339E-02 0.101E-01 0.386E-01   -.170E-03 -.661E-03 0.212E-04
   0.372E+02 -.356E+02 0.428E+01   -.380E+02 0.361E+02 -.421E+01   0.703E+00 -.371E+00 0.476E-01   0.196E-03 0.205E-03 -.167E-04
   0.681E+01 0.316E+02 0.308E+02   -.739E+01 -.320E+02 -.314E+02   0.565E+00 0.246E+00 0.407E+00   -.215E-03 -.778E-03 0.509E-03
   0.669E+01 0.309E+01 0.685E+01   -.660E+01 -.375E+01 -.676E+01   -.609E-01 0.623E+00 -.644E-01   -.536E-04 -.151E-03 0.103E-03
   -.501E+01 -.105E+02 0.668E+01   0.570E+01 0.106E+02 -.641E+01   -.567E+00 -.690E-01 -.193E+00   0.197E-03 0.100E-02 -.386E-03
   -.259E+01 -.307E+00 -.239E+01   0.300E+01 0.403E+00 0.339E+01   -.373E+00 -.149E+00 -.901E+00   -.355E-03 0.105E-03 -.106E-03
   0.723E+01 0.872E+01 -.473E+01   -.733E+01 -.878E+01 0.493E+01   0.129E+00 -.300E-02 -.135E+00   0.170E-03 -.103E-03 0.289E-04
   0.188E+01 -.118E+01 -.188E+01   -.220E+01 0.143E+01 0.203E+01   0.313E+00 -.264E+00 -.114E+00   0.423E-03 -.211E-03 0.351E-04
   -.372E+01 -.117E+02 0.233E+01   0.340E+01 0.118E+02 -.262E+01   0.252E+00 -.714E-02 0.225E+00   -.663E-04 0.634E-03 -.289E-03
   0.367E+02 0.659E+01 -.407E+02   -.375E+02 -.695E+01 0.414E+02   0.763E+00 0.368E+00 -.722E+00   0.474E-03 0.377E-03 -.242E-03
   -.673E+01 0.921E+01 -.714E+01   0.715E+01 -.916E+01 0.713E+01   -.342E+00 -.110E+00 -.374E-01   0.448E-04 -.154E-03 -.141E-03
   0.122E+01 0.752E+01 -.296E+01   -.216E+01 -.788E+01 0.236E+01   0.727E+00 0.253E+00 0.416E+00   -.460E-04 -.542E-03 -.208E-03
   -.951E+01 -.297E+02 0.300E+02   0.106E+02 0.300E+02 -.305E+02   -.975E+00 -.189E+00 0.454E+00   -.543E-04 0.696E-03 0.344E-03
   0.328E+01 0.263E+01 -.294E-01   -.355E+01 -.278E+01 0.329E-01   0.159E+00 0.870E-01 0.528E-02   0.185E-03 0.602E-04 -.570E-04
   0.450E+01 -.581E+01 -.854E+01   -.448E+01 0.512E+01 0.948E+01   0.354E-01 0.728E+00 -.851E+00   0.289E-03 0.588E-03 0.202E-03
   0.118E+02 0.410E+02 -.390E+02   -.122E+02 -.416E+02 0.394E+02   0.285E+00 0.522E+00 -.392E+00   -.186E-03 -.496E-03 0.344E-03
   0.956E+01 -.299E+01 -.759E+01   -.101E+02 0.321E+01 0.753E+01   0.565E+00 -.202E+00 0.214E-01   0.487E-03 0.213E-03 -.840E-04
   0.663E+01 -.641E+01 -.600E+01   -.718E+01 0.626E+01 0.603E+01   0.514E+00 0.578E-01 -.679E-01   -.201E-03 0.518E-03 -.677E-03
   -.196E+01 -.419E+02 -.388E+02   0.186E+01 0.427E+02 0.393E+02   -.586E-02 -.615E+00 -.419E+00   -.636E-03 0.164E-03 0.598E-04
   0.131E+02 -.184E+02 -.151E+02   -.124E+02 0.180E+02 0.142E+02   -.615E+00 0.437E+00 0.771E+00   -.908E-06 0.570E-03 -.184E-03
   0.143E+01 -.110E+01 -.163E+02   -.156E+01 0.916E+00 0.162E+02   0.814E-01 0.213E+00 0.212E-01   0.278E-03 0.608E-03 -.314E-04
   0.336E+01 -.163E+02 -.487E+01   -.376E+01 0.163E+02 0.527E+01   0.437E+00 -.903E-01 -.142E+00   0.975E-04 0.704E-03 -.399E-03
   -.214E+02 -.182E+02 -.160E+02   0.219E+02 0.182E+02 0.161E+02   -.391E+00 0.658E-01 -.216E+00   -.654E-03 0.128E-03 -.598E-03
   0.929E+00 -.106E+00 -.887E+02   -.775E+00 0.673E-01 0.899E+02   -.253E+00 0.377E-01 -.118E+01   -.192E-03 0.432E-04 -.224E-03
   0.143E+02 0.178E+02 -.851E+01   -.143E+02 -.175E+02 0.773E+01   0.380E-01 -.396E+00 0.648E+00   0.418E-03 -.151E-03 -.380E-03
   -.258E+01 0.180E+01 -.457E+01   0.284E+01 -.198E+01 0.485E+01   -.284E+00 0.130E+00 -.233E+00   0.335E-03 0.900E-04 -.156E-03
   -.143E+02 -.773E+02 0.191E+02   0.151E+02 0.773E+02 -.202E+02   -.796E+00 0.397E-01 0.102E+01   0.183E-03 0.202E-03 0.198E-03
   0.794E+02 0.144E+02 0.298E+02   -.796E+02 -.152E+02 -.316E+02   0.138E+00 0.638E+00 0.143E+01   0.205E-03 -.285E-03 0.448E-04
   -.508E+01 0.213E+02 0.584E+01   0.514E+01 -.218E+02 -.605E+01   0.368E-01 0.372E+00 0.130E+00   0.297E-03 -.348E-03 -.472E-04
   0.135E+02 -.159E+02 0.187E+02   -.133E+02 0.159E+02 -.187E+02   -.120E+00 0.773E-02 -.901E-01   0.291E-03 0.476E-03 0.192E-03
   0.128E+01 0.456E+01 0.187E+02   -.172E+01 -.488E+01 -.191E+02   0.474E+00 0.214E+00 0.347E+00   0.541E-04 -.149E-04 0.821E-04
   0.421E-01 0.374E+00 -.512E+01   -.184E+00 -.946E+00 0.568E+01   0.180E+00 0.563E+00 -.402E+00   0.341E-03 0.464E-03 -.320E-03
   -.150E+02 0.158E+02 -.170E+02   0.145E+02 -.151E+02 0.164E+02   0.410E+00 -.529E+00 0.464E+00   -.132E-03 -.701E-03 0.440E-03
   -.240E+01 0.776E-01 -.203E+02   0.281E+01 -.164E-02 0.207E+02   -.470E+00 -.280E-01 -.355E+00   -.904E-04 -.576E-03 -.254E-03
   -.702E+02 -.218E+02 0.212E+02   0.697E+02 0.232E+02 -.225E+02   0.366E+00 -.104E+01 0.107E+01   0.188E-03 0.443E-03 0.227E-03
   0.194E+02 0.745E+02 0.248E+02   -.205E+02 -.743E+02 -.262E+02   0.912E+00 -.169E+00 0.114E+01   -.589E-03 -.114E-02 0.567E-03
   0.137E+02 -.702E+01 0.134E+01   -.136E+02 0.770E+01 -.137E+01   0.275E-01 -.642E+00 0.797E-01   0.178E-03 -.397E-03 -.215E-03
   -.830E+00 0.104E+01 -.285E+01   -.723E+00 -.317E+01 0.488E+01   0.134E+01 0.186E+01 -.166E+01   -.292E-03 0.996E-03 -.144E-03
   0.477E+01 -.388E+01 0.674E+02   -.502E+01 0.408E+01 -.662E+02   0.199E+00 -.122E+00 -.911E+00   -.454E-03 0.369E-03 -.180E-03
   0.457E+01 -.135E+01 0.165E+01   -.315E+01 0.332E+01 -.125E+00   -.126E+01 -.175E+01 -.134E+01   -.270E-04 -.865E-03 0.115E-03
   -.242E+01 -.525E+00 -.138E+01   0.244E+01 0.466E+00 0.173E+01   0.913E-01 0.363E-01 -.233E+00   0.206E-03 -.750E-04 -.611E-05
   0.193E+01 -.195E+02 -.359E+01   -.195E+01 0.196E+02 0.386E+01   -.143E+00 0.411E-02 -.291E+00   -.190E-03 0.579E-03 0.193E-03
   0.152E+02 -.113E+01 -.273E+01   -.153E+02 0.133E+01 0.254E+01   0.168E+00 -.239E+00 0.222E+00   -.522E-04 0.226E-03 -.207E-03
   -.315E+01 0.160E+01 -.279E+01   0.339E+01 -.138E+01 0.283E+01   -.171E+00 -.240E+00 -.100E-01   0.149E-03 -.544E-03 0.824E-04
   -.197E+02 0.423E+01 -.194E+01   0.202E+02 -.425E+01 0.234E+01   -.531E+00 -.259E-01 -.376E+00   -.260E-03 -.482E-03 0.110E-03
   -.971E+01 0.176E+02 0.162E+02   0.912E+01 -.177E+02 -.161E+02   0.408E+00 -.145E-01 -.123E+00   -.334E-03 -.163E-03 0.259E-03
   0.817E+00 -.138E+01 0.178E+02   -.974E+00 0.163E+01 -.181E+02   0.174E+00 -.233E+00 0.259E+00   -.156E-03 -.917E-04 0.105E-03
   -.153E+02 0.541E+01 -.538E+01   0.153E+02 -.599E+01 0.563E+01   -.628E-01 0.388E+00 -.194E+00   -.310E-03 0.184E-03 0.197E-05
   -.148E+01 0.182E+02 -.113E+01   0.167E+01 -.183E+02 0.819E+00   -.135E+00 0.675E-01 0.233E+00   -.257E-03 -.365E-03 0.588E-03
   -.393E+01 0.121E+01 -.947E+00   0.452E+01 -.114E+01 0.941E+00   -.517E+00 -.172E+00 0.192E-01   0.404E-03 -.233E-03 -.392E-05
   -.263E+00 0.793E+01 -.160E+01   0.190E+00 -.870E+01 0.174E+01   0.480E-01 0.610E+00 -.179E+00   -.544E-04 -.858E-05 0.585E-04
 -----------------------------------------------------------------------------------------------
   -.746E+00 -.102E+01 0.367E+01   -.229E-12 0.295E-12 0.179E-12   0.525E+00 0.551E+00 -.174E+01   0.248E-03 -.870E-03 -.224E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36395      0.01341     -0.02174         0.243661      0.074204      0.111088
      8.05777      2.73322     -0.04199        -0.061992     -0.108842      0.190786
      8.06283      0.03042      2.64668        -0.053490     -0.024657      0.078776
      0.01678      0.04752     10.71271        -0.062139     -0.003161      0.118314
      2.68764      2.71722     -0.01172         0.052725     -0.141291      0.203724
      5.37403      5.40039      0.00303         0.076615      0.179832      0.014459
      8.07637      8.09976     10.72283        -0.245572      0.011937      0.008431
      2.68871      0.00849      2.66353         0.140565      0.145750      0.131245
      5.43292      2.63109      2.59151         0.054693      0.029309      0.006921
      8.05516      5.40817      2.65559        -0.011499     -0.027352      0.080153
      5.36956      0.03305      5.36285        -0.027243     -0.088814     -0.199427
      8.03465      2.71927      5.34037         0.007306      0.006664     -0.094510
      8.05563      0.05306      8.00955        -0.178506     -0.086729      0.171418
      0.00654      5.40953     -0.01761        -0.058964      0.049404      0.208223
      2.70753      8.09348      0.00529         0.025707     -0.103178      0.068408
      0.00494      2.70938      2.64578         0.004302     -0.010657      0.040944
      2.63623      5.43588      2.61200         0.043694      0.126209      0.083818
      5.39444      8.05946      2.68317        -0.068383      0.105010     -0.027495
     -0.01025      0.03455      5.32874         0.022349     -0.161812     -0.075624
      2.58812      2.61704      5.42669         0.162847     -0.129665     -0.044194
      5.47832      5.46918      5.45546        -0.083457      0.169785     -0.093397
      8.07346      8.09610      5.34382        -0.118003      0.137087     -0.075687
      2.69232      0.03009      8.06635         0.051750     -0.164460     -0.169432
      5.37003      2.71079      8.04073         0.090295     -0.098536     -0.198338
      8.07154      5.41568      8.05875        -0.098602      0.034434     -0.007925
      0.01271      8.08815      2.68952        -0.053350      0.057855     -0.029159
      0.00908      5.40714      5.36641        -0.111167      0.023677     -0.066886
      2.69125      8.05165      5.38302         0.104645      0.249838     -0.099402
     -0.00768      2.73873      8.04218        -0.198640     -0.043458      0.005167
      2.67086      5.41043      8.05959         0.116083      0.207851     -0.131051
      5.36761      8.09885      8.06273         0.117758      0.050209      0.058838
      0.00808      8.10824      8.02926         0.083468     -0.004695      0.143129
      9.38798      4.07410      4.01562         0.091663      0.015765      0.002143
      1.27984      6.78530      4.08798         0.094880     -0.124203     -0.159602
      1.31463      4.06218      6.75324         0.049677     -0.098344     -0.094166
      6.74882      6.73843      4.02731         0.028703      0.132043      0.063444
      9.39530      9.43997      4.00044         0.038700     -0.020488     -0.007819
      1.33994      1.32111      4.00233        -0.244012      0.050648      0.190651
      6.73480      4.06713      6.74478         0.005763      0.087180      0.035803
      9.40780      6.76718      6.69315         0.160022     -0.091359      0.052897
      1.36113      9.43208      6.70427        -0.167323     -0.085948      0.043333
      9.38393      4.07873      9.37185         0.077485     -0.024920      0.017006
      1.36017      6.76661      9.37593        -0.089960     -0.083269     -0.030917
      1.28589      4.00581      1.28715         0.048497      0.064648     -0.114655
      4.03241      9.39460      4.03094        -0.051641      0.001549     -0.021030
      6.77144      1.29909      4.02236         0.036636      0.054047      0.143096
      4.04997      6.74792      6.78470         0.070534     -0.060594     -0.089902
      6.70594      9.43467      6.68845         0.015959      0.068327      0.016995
      9.36723      1.39040      6.64867         0.053229      0.059106      0.047396
      4.01348      4.06211      9.30000        -0.005919     -0.068672     -0.034125
      6.71556      6.76206      9.38875         0.041063     -0.065910      0.054476
      9.40194      9.44742      9.35440         0.052077     -0.049605      0.020606
      1.36124      1.39122      9.37910        -0.038672      0.116012     -0.021334
      6.77459      4.08708      1.28472         0.089337      0.082109     -0.071704
      9.38649      6.75945      1.34109         0.035630     -0.080316     -0.062138
      1.38049      9.43716      1.35635        -0.110884     -0.068379     -0.127916
      4.00099      1.34207      6.74183        -0.072224      0.043816      0.026920
      4.03631      9.42655      9.38247        -0.078792     -0.040461      0.014617
      6.70940      1.38314      9.33631         0.060267      0.161264     -0.038639
      4.09135      6.79520      1.32106        -0.132242     -0.066477     -0.091115
      6.72698      9.39922      1.33550         0.068229     -0.008313     -0.043251
      9.40778      1.40192      1.29391         0.038578     -0.089332     -0.060163
      3.99378      1.28341      1.27900        -0.119453      0.121765     -0.032473
      6.75654      1.32309      1.25486         0.021402      0.060591      0.053647
      9.40234      4.07048      1.33086        -0.030392      0.064324     -0.052960
      9.39839      1.40251      3.95414         0.104231     -0.087578      0.249734
      1.33730      1.36044      1.34096         0.061325      0.035487     -0.129213
      4.04012      4.04303      1.31830        -0.134721      0.014354     -0.103696
      6.72611      6.75119      1.34609         0.077859     -0.166363     -0.041412
      9.43082      9.43879      1.31026        -0.066908     -0.019005      0.002894
      3.99929      1.47511      4.06335        -0.084564      0.014662      0.075045
      6.59600      4.07805      4.08313         0.006493     -0.003474     -0.128056
      9.38166      6.75590      4.02166         0.111333     -0.083439     -0.051039
      6.67876      1.39333      6.68248         0.059573      0.013216     -0.060526
      9.38170      4.08398      6.69458         0.118076     -0.074028      0.012192
      9.40024      1.38700      9.33056         0.072205      0.080333      0.100835
      1.32271      6.76711      1.31678        -0.090419      0.086141     -0.120732
      4.05982      9.40107      1.35134        -0.127945      0.050237     -0.073766
      1.46748      3.98752      4.07422        -0.107256      0.113916     -0.035936
      4.07314      6.58183      4.11059        -0.019621      0.079466     -0.081259
      6.69978      9.40457      4.00970         0.125155     -0.045204      0.062145
      1.30626      1.36839      6.69845        -0.016658     -0.003559      0.120783
      4.02947      4.03307      6.42426        -0.017835      0.070629      0.121788
      6.74529      6.76801      6.72127        -0.030604     -0.032374     -0.009222
      9.38970      9.44243      6.67012         0.133788     -0.012128      0.082821
      4.05469      1.37638      9.38263        -0.187298      0.092458     -0.061380
      6.68473      4.07320      9.36767         0.109998     -0.063974      0.069482
      9.40373      6.76566      9.37586         0.048115     -0.050756      0.027334
      1.35567      9.41397      4.03245        -0.072351     -0.037823     -0.028936
      1.37185      6.74565      6.72374        -0.127741     -0.106665     -0.050113
      4.02537      9.41273      6.70295         0.050957     -0.008326      0.064447
      1.33806      4.09055      9.38006        -0.005474     -0.129448      0.029790
      4.02265      6.74190      9.41362         0.035734     -0.051769     -0.034762
      6.72486      9.44768      9.37081        -0.007478     -0.132926      0.018197
      1.35375      9.44948      9.40017        -0.022242     -0.060411     -0.067874
 -----------------------------------------------------------------------------------
    total drift:                               -0.056147     -0.233534      0.007256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.12597386 eV

  energy  without entropy=    -1021.12597386  energy(sigma->0) =    -1021.12597386

 d Force = 0.2204308E-03[ 0.763E-05, 0.433E-03]  d Energy = 0.2267332E-03-0.630E-05
 d Force =-0.5552234E+00[-0.559E+00,-0.551E+00]  d Ewald  =-0.5552274E+00 0.392E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9712: real time      3.9733


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0274: real time      0.0727
    FEWALD:  cpu time      0.0045: real time      0.0045

 real space projection operators:
  total allocation   :      64504.75 KBytes
  max/ min on nodes  :       4812.31       3674.25

    ORTHCH:  cpu time      0.2128: real time      0.2129
     LOOP+:  cpu time    346.3987: real time    346.7854


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2670: real time      0.2670
    SETDIJ:  cpu time      3.6974: real time      3.6993
     EDDAV:  cpu time     25.7733: real time     25.7920
       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     29.8176: real time     29.8382

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1090009E+01  (-0.6980100E+01)
 number of electron     762.0000060 magnetization       0.0000000
 augmentation part      -16.2808895 magnetization      -0.0013884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10759.46676528
  -exchange      EXHF   =      2069.44988003
  -V(xc)+E(xc)   XCENC  =      1528.32289938
  PAW double counting   =     61026.42351889   -60418.54340267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.69493437
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.03596372 eV

  energy without entropy =    -1020.03596372  energy(sigma->0) =    -1020.03596372
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2957
    SETDIJ:  cpu time      3.7256: real time      3.7277
     EDDAV:  cpu time     27.3606: real time     27.3797
       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     31.4428: real time     31.4818

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.1092855E+01  (-0.4800409E+00)
 number of electron     762.0000055 magnetization      -0.0000000
 augmentation part      -16.2579431 magnetization      -0.0018431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10757.30955442
  -exchange      EXHF   =      2069.36142796
  -V(xc)+E(xc)   XCENC  =      1528.22979599
  PAW double counting   =     61037.68297985   -60429.75493804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.81137006
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12881842 eV

  energy without entropy =    -1021.12881842  energy(sigma->0) =    -1021.12881842
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2948
    SETDIJ:  cpu time      3.7188: real time      3.7207
     EDDAV:  cpu time     27.9115: real time     27.9307
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9885: real time     32.0254

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.7303787E-01  (-0.4188257E-01)
 number of electron     762.0000052 magnetization      -0.0000000
 augmentation part      -16.2429940 magnetization      -0.0014496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10758.97874676
  -exchange      EXHF   =      2069.84806012
  -V(xc)+E(xc)   XCENC  =      1528.31216517
  PAW double counting   =     61034.85977086   -60426.92760172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.78834427
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.20185629 eV

  energy without entropy =    -1021.20185629  energy(sigma->0) =    -1021.20185629
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2954
    SETDIJ:  cpu time      3.7220: real time      3.7238
     EDDAV:  cpu time     28.0864: real time     28.1056
       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     32.1695: real time     32.2042

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) : 0.3472361E-02  (-0.8584592E-02)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.2438979 magnetization      -0.0003738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10759.88910675
  -exchange      EXHF   =      2069.73503476
  -V(xc)+E(xc)   XCENC  =      1528.34109539
  PAW double counting   =     61030.28813846   -60422.38618472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.76020137
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19838393 eV

  energy without entropy =    -1021.19838393  energy(sigma->0) =    -1021.19838393
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2947
    SETDIJ:  cpu time      3.7209: real time      3.7225
     EDDAV:  cpu time     27.9472: real time     27.9663
       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     32.0250: real time     32.0627

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.6788489E-03  (-0.3233241E-02)
 number of electron     762.0000049 magnetization      -0.0000000
 augmentation part      -16.2501308 magnetization       0.0002012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.01603101
  -exchange      EXHF   =      2069.64506900
  -V(xc)+E(xc)   XCENC  =      1528.33649560
  PAW double counting   =     61027.53338969   -60419.65931311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.51151325
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19906278 eV

  energy without entropy =    -1021.19906278  energy(sigma->0) =    -1021.19906278
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2944: real time      0.2951
    SETDIJ:  cpu time      3.7191: real time      3.7207
     EDDAV:  cpu time     28.1361: real time     28.1560
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2282: real time     32.2503

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.3077960E-03  (-0.1203724E-02)
 number of electron     762.0000049 magnetization      -0.0000000
 augmentation part      -16.2491118 magnetization       0.0005908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.19258321
  -exchange      EXHF   =      2069.70164197
  -V(xc)+E(xc)   XCENC  =      1528.34633465
  PAW double counting   =     61025.39037342   -60417.51907923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.39889847
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19937057 eV

  energy without entropy =    -1021.19937057  energy(sigma->0) =    -1021.19937057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2824: real time      0.2958
    SETDIJ:  cpu time      3.7176: real time      3.7195
     EDDAV:  cpu time     28.2734: real time     28.2929
       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     32.3529: real time     32.3878

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.3023151E-03  (-0.4577110E-03)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.2501227 magnetization       0.0007248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.14445117
  -exchange      EXHF   =      2069.65658827
  -V(xc)+E(xc)   XCENC  =      1528.34109539
  PAW double counting   =     61024.09273920   -60416.22742505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.39105983
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19967289 eV

  energy without entropy =    -1021.19967289  energy(sigma->0) =    -1021.19967289
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2949
    SETDIJ:  cpu time      3.7217: real time      3.7240
     EDDAV:  cpu time     28.1686: real time     28.1902
       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     32.2468: real time     32.2877

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.1050809E-03  (-0.1750700E-03)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.2492748 magnetization       0.0009210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.20270595
  -exchange      EXHF   =      2069.68749123
  -V(xc)+E(xc)   XCENC  =      1528.34579380
  PAW double counting   =     61023.28237741   -60415.41785912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.36771564
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19977797 eV

  energy without entropy =    -1021.19977797  energy(sigma->0) =    -1021.19977797
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2919: real time      0.2946
    SETDIJ:  cpu time      3.7292: real time      3.7307
     EDDAV:  cpu time     28.0478: real time     28.0672
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0789
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1494: real time     32.1736

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.5610120E-04  (-0.7550028E-04)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.2501306 magnetization       0.0011551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.15597983
  -exchange      EXHF   =      2069.65991450
  -V(xc)+E(xc)   XCENC  =      1528.34211992
  PAW double counting   =     61022.65508986   -60414.79327733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.38054148
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19983407 eV

  energy without entropy =    -1021.19983407  energy(sigma->0) =    -1021.19983407
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2766: real time      0.2932
    SETDIJ:  cpu time      3.7200: real time      3.7221
     EDDAV:  cpu time     28.2583: real time     28.2792
       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     32.3334: real time     32.3730

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.2259454E-04  (-0.3296680E-04)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.2495844 magnetization       0.0012810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.18732389
  -exchange      EXHF   =      2069.68185420
  -V(xc)+E(xc)   XCENC  =      1528.34515258
  PAW double counting   =     61022.37260947   -60414.51052132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.37446802
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19985667 eV

  energy without entropy =    -1021.19985667  energy(sigma->0) =    -1021.19985667
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2939: real time      0.2941
    SETDIJ:  cpu time      3.7225: real time      3.7245
     EDDAV:  cpu time     28.1873: real time     28.2083
       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     32.2835: real time     32.3066

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.1270767E-04  (-0.1512067E-04)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.2499648 magnetization       0.0013998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.16435529
  -exchange      EXHF   =      2069.66674243
  -V(xc)+E(xc)   XCENC  =      1528.34336994
  PAW double counting   =     61022.09103604   -60414.22990370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.37959910
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19986937 eV

  energy without entropy =    -1021.19986937  energy(sigma->0) =    -1021.19986937
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2948
    SETDIJ:  cpu time      3.7486: real time      3.7501
     EDDAV:  cpu time     27.3349: real time     27.3536
       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     31.4418: real time     31.4777

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.5739701E-05  (-0.7054609E-05)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.2497503 magnetization       0.0015140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.17263030
  -exchange      EXHF   =      2069.67590102
  -V(xc)+E(xc)   XCENC  =      1528.34442012
  PAW double counting   =     61022.02209914   -60414.16091720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.38158820
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19987511 eV

  energy without entropy =    -1021.19987511  energy(sigma->0) =    -1021.19987511
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2928: real time      0.2931
    SETDIJ:  cpu time      3.7126: real time      3.7144
     EDDAV:  cpu time     26.8143: real time     26.8336
       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     30.8981: real time     30.9195

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.3968704E-05  (-0.3743943E-05)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.2497893 magnetization       0.0016087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.17416362
  -exchange      EXHF   =      2069.67281272
  -V(xc)+E(xc)   XCENC  =      1528.34433390
  PAW double counting   =     61021.89532440   -60414.03424859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.37677820
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19987908 eV

  energy without entropy =    -1021.19987908  energy(sigma->0) =    -1021.19987908
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2773: real time      0.2950
    SETDIJ:  cpu time      3.7242: real time      3.7262
     EDDAV:  cpu time     26.6145: real time     26.6323
       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     30.6956: real time     30.7331

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.2343642E-05  (-0.2137936E-05)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.2499039 magnetization       0.0016669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.16811504
  -exchange      EXHF   =      2069.67204772
  -V(xc)+E(xc)   XCENC  =      1528.34408428
  PAW double counting   =     61021.88702563   -60414.02622647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.38153786
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19988142 eV

  energy without entropy =    -1021.19988142  energy(sigma->0) =    -1021.19988142
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2946
    SETDIJ:  cpu time      3.7176: real time      3.7189
     EDDAV:  cpu time     25.8540: real time     25.8717
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0761: real time      0.0761
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.9277: real time     29.9635

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1798480E-05  (-0.1259867E-05)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.2498823 magnetization       0.0017172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.16709454
  -exchange      EXHF   =      2069.67284715
  -V(xc)+E(xc)   XCENC  =      1528.34409279
  PAW double counting   =     61021.84624103   -60413.98516249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.38364747
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19988322 eV

  energy without entropy =    -1021.19988322  energy(sigma->0) =    -1021.19988322
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2949
    SETDIJ:  cpu time      3.7128: real time      3.7142
     EDDAV:  cpu time     25.2749: real time     25.2930
       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     29.3483: real time     29.3814

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1380241E-05  (-0.8867120E-06)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.2498800 magnetization       0.0017709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.16569392
  -exchange      EXHF   =      2069.67278792
  -V(xc)+E(xc)   XCENC  =      1528.34410098
  PAW double counting   =     61021.83070103   -60413.96956970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.38505123
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19988460 eV

  energy without entropy =    -1021.19988460  energy(sigma->0) =    -1021.19988460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2946
    SETDIJ:  cpu time      3.7123: real time      3.7141
     EDDAV:  cpu time     25.2074: real time     25.2259
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.2775: real time     29.3143

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1282205E-05  (-0.7780000E-06)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.2498853 magnetization       0.0017991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.16459778
  -exchange      EXHF   =      2069.67273944
  -V(xc)+E(xc)   XCENC  =      1528.34409868
  PAW double counting   =     61021.82061247   -60413.95946065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.38611835
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19988589 eV

  energy without entropy =    -1021.19988589  energy(sigma->0) =    -1021.19988589
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7204: real time      3.7224
     EDDAV:  cpu time     25.1764: real time     25.1941
       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     29.2726: real time     29.2924

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1202061E-05  (-0.6771145E-06)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.2498909 magnetization       0.0018360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.16374705
  -exchange      EXHF   =      2069.67273580
  -V(xc)+E(xc)   XCENC  =      1528.34409575
  PAW double counting   =     61021.81543782   -60413.95426518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.38698454
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19988709 eV

  energy without entropy =    -1021.19988709  energy(sigma->0) =    -1021.19988709
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2766: real time      0.2945
    SETDIJ:  cpu time      3.7160: real time      3.7173
     EDDAV:  cpu time     25.0620: real time     25.0793
       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     29.1339: real time     29.1705

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1120623E-05  (-0.6173604E-06)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.2498949 magnetization       0.0018527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.16298120
  -exchange      EXHF   =      2069.67272163
  -V(xc)+E(xc)   XCENC  =      1528.34408376
  PAW double counting   =     61021.81343053   -60413.95222741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.38775583
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19988821 eV

  energy without entropy =    -1021.19988821  energy(sigma->0) =    -1021.19988821
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2834: real time      0.2958
    SETDIJ:  cpu time      3.7267: real time      3.7281
     EDDAV:  cpu time     25.2482: real time     25.2651
       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     29.3372: real time     29.3677

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1072665E-05  (-0.5844716E-06)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.2499018 magnetization       0.0018762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.16236224
  -exchange      EXHF   =      2069.67271369
  -V(xc)+E(xc)   XCENC  =      1528.34407964
  PAW double counting   =     61021.81278735   -60413.95156776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.38838027
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19988928 eV

  energy without entropy =    -1021.19988928  energy(sigma->0) =    -1021.19988928
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2946
    SETDIJ:  cpu time      3.7256: real time      3.7274
     EDDAV:  cpu time     25.2213: real time     25.2380
       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     29.3052: real time     29.3384

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1012535E-05  (-0.5353770E-06)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.2499077 magnetization       0.0018897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.16194252
  -exchange      EXHF   =      2069.67272606
  -V(xc)+E(xc)   XCENC  =      1528.34406911
  PAW double counting   =     61021.81312063   -60413.95186754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.38883635
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19989029 eV

  energy without entropy =    -1021.19989029  energy(sigma->0) =    -1021.19989029
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2943
    SETDIJ:  cpu time      3.7170: real time      3.7187
     EDDAV:  cpu time     25.0876: real time     25.1036
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.0833: real time     29.1177

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.9647197E-06  (-0.5073238E-06)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.2499077 magnetization       0.0018897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.64011769
  -Hartree energ DENC   =    -10760.16161154
  -exchange      EXHF   =      2069.67272611
  -V(xc)+E(xc)   XCENC  =      1528.34407001
  PAW double counting   =     61021.81378412   -60413.95250823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.38919202
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19989126 eV

  energy without entropy =    -1021.19989126  energy(sigma->0) =    -1021.19989126
  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 -73.5770       2 -73.6188       3 -73.6513       4 -73.6493       5 -73.6465
       6 -73.6480       7 -73.6719       8 -73.6393       9 -69.8265      10 -73.6528
      11 -73.7667      12 -73.7494      13 -73.6612      14 -73.6112      15 -73.6094
      16 -73.6195      17 -69.8337      18 -73.6639      19 -73.6452      20 -73.5150
      21 -73.5380      22 -73.6522      23 -73.6377      24 -73.6913      25 -73.6586
      26 -73.6299      27 -73.7170      28 -73.7389      29 -73.6635      30 -73.6911
      31 -73.6719      32 -73.6861      33 -61.2446      34 -61.1881      35 -61.2972
      36 -61.3004      37 -61.3997      38 -61.2655      39 -61.3249      40 -61.2323
      41 -61.2410      42 -61.3726      43 -61.2457      44 -61.1377      45 -61.3128
      46 -61.2209      47 -61.3524      48 -61.2731      49 -61.2532      50 -61.2685
      51 -61.2574      52 -61.2035      53 -61.2413      54 -61.1409      55 -61.2418
      56 -61.2392      57 -61.3165      58 -61.3575      59 -61.2122      60 -61.1513
      61 -61.2498      62 -61.2338      63 -61.1424      64 -61.3192      65 -61.1679
      66 -61.2150      67 -61.2400      68 -61.0130      69 -61.2459      70 -61.2945
      71 -61.1572      72 -61.1528      73 -61.2082      74 -61.3390      75 -61.2309
      76 -61.2727      77 -61.3033      78 -61.1987      79 -61.1268      80 -61.1577
      81 -61.2642      82 -61.4546      83 -61.2423      84 -61.4905      85 -61.3351
      86 -61.1967      87 -61.2139      88 -61.3035      89 -61.1928      90 -61.3381
      91 -61.2585      92 -61.2080      93 -61.2178      94 -61.2781      95 -61.2832



 E-fermi :   7.9450     XC(G=0):  -9.3667     alpha+bet :-16.8580

 Fermi energy:         7.9667513911

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5285      1.00000
      2     -30.3972      1.00000
      3     -30.3887      1.00000
      4     -30.3753      1.00000
      5     -30.3725      1.00000
      6     -30.3680      1.00000
      7     -30.3383      1.00000
      8     -30.3236      1.00000
      9     -30.3110      1.00000
     10     -30.3065      1.00000
     11     -30.3036      1.00000
     12     -30.2952      1.00000
     13     -30.2923      1.00000
     14     -30.2865      1.00000
     15     -30.2824      1.00000
     16     -30.2797      1.00000
     17     -30.2736      1.00000
     18     -30.2686      1.00000
     19     -30.2640      1.00000
     20     -30.2550      1.00000
     21     -30.2518      1.00000
     22     -30.2214      1.00000
     23     -30.2119      1.00000
     24     -30.2100      1.00000
     25     -30.2049      1.00000
     26     -30.1982      1.00000
     27     -30.1934      1.00000
     28     -30.1812      1.00000
     29     -30.1796      1.00000
     30     -30.1674      1.00000
     31     -28.3508      1.00000
     32     -27.9282      1.00000
     33     -16.1040      1.00000
     34     -16.0453      1.00000
     35     -16.0401      1.00000
     36     -15.7719      1.00000
     37     -15.6972      1.00000
     38     -15.6862      1.00000
     39     -15.6810      1.00000
     40     -15.4078      1.00000
     41     -15.3161      1.00000
     42     -15.3009      1.00000
     43     -15.2936      1.00000
     44     -15.2726      1.00000
     45     -15.2619      1.00000
     46     -15.2422      1.00000
     47     -15.2258      1.00000
     48     -15.2244      1.00000
     49     -15.2018      1.00000
     50     -15.1799      1.00000
     51     -15.1704      1.00000
     52     -15.1665      1.00000
     53     -15.1571      1.00000
     54     -15.1502      1.00000
     55     -15.1451      1.00000
     56     -15.1442      1.00000
     57     -15.1357      1.00000
     58     -15.1261      1.00000
     59     -15.1175      1.00000
     60     -15.1107      1.00000
     61     -15.1050      1.00000
     62     -15.0962      1.00000
     63     -15.0740      1.00000
     64     -15.0292      1.00000
     65     -15.0085      1.00000
     66     -14.9214      1.00000
     67     -14.8848      1.00000
     68     -14.8653      1.00000
     69     -14.5855      1.00000
     70     -14.4553      1.00000
     71     -14.4420      1.00000
     72     -14.4296      1.00000
     73     -14.3725      1.00000
     74     -14.3557      1.00000
     75     -14.3469      1.00000
     76     -14.3292      1.00000
     77     -14.2714      1.00000
     78     -14.2642      1.00000
     79     -14.2501      1.00000
     80     -14.2198      1.00000
     81     -13.8521      1.00000
     82     -13.2809      1.00000
     83     -13.1867      1.00000
     84     -13.1732      1.00000
     85     -13.1617      1.00000
     86     -13.1570      1.00000
     87     -13.1208      1.00000
     88     -13.1183      1.00000
     89     -12.9920      1.00000
     90     -12.7815      1.00000
     91     -12.7783      1.00000
     92     -12.7741      1.00000
     93     -12.7412      1.00000
     94     -12.7328      1.00000
     95     -12.3493      1.00000
     96     -12.0680      1.00000
     97     -12.0548      1.00000
     98     -12.0453      1.00000
     99     -12.0425      1.00000
    100     -12.0351      1.00000
    101     -12.0311      1.00000
    102     -12.0029      1.00000
    103     -11.9789      1.00000
    104     -11.9604      1.00000
    105     -11.9426      1.00000
    106     -11.8866      1.00000
    107     -11.8827      1.00000
    108     -11.7073      1.00000
    109     -11.7011      1.00000
    110     -11.6969      1.00000
    111     -11.6893      1.00000
    112     -11.6778      1.00000
    113     -11.6664      1.00000
    114     -11.6610      1.00000
    115     -11.6600      1.00000
    116     -11.6577      1.00000
    117     -11.6470      1.00000
    118     -11.6372      1.00000
    119     -11.6199      1.00000
    120     -11.6168      1.00000
    121     -11.6142      1.00000
    122     -11.6111      1.00000
    123     -11.6086      1.00000
    124     -11.6064      1.00000
    125     -11.6001      1.00000
    126     -11.5992      1.00000
    127     -11.5953      1.00000
    128     -11.5897      1.00000
    129     -11.5866      1.00000
    130     -11.5830      1.00000
    131     -11.5775      1.00000
    132     -11.5708      1.00000
    133     -11.5635      1.00000
    134     -11.3946      1.00000
    135     -11.3844      1.00000
    136     -11.3453      1.00000
    137     -11.3244      1.00000
    138     -11.0378      1.00000
    139     -11.0023      1.00000
    140     -10.9317      1.00000
    141     -10.9248      1.00000
    142     -10.6880      1.00000
    143     -10.3906      1.00000
    144     -10.0876      1.00000
    145     -10.0687      1.00000
    146     -10.0555      1.00000
    147     -10.0326      1.00000
    148     -10.0143      1.00000
    149      -9.9835      1.00000
    150      -9.9509      1.00000
    151      -9.9363      1.00000
    152      -9.9281      1.00000
    153      -9.9121      1.00000
    154      -9.8446      1.00000
    155      -9.6433      1.00000
    156      -9.6009      1.00000
    157      -9.5758      1.00000
    158      -9.5575      1.00000
    159      -9.5520      1.00000
    160      -9.5139      1.00000
    161      -9.5097      1.00000
    162      -9.5044      1.00000
    163      -9.4918      1.00000
    164      -9.4494      1.00000
    165      -9.4374      1.00000
    166      -9.4287      1.00000
    167      -9.4159      1.00000
    168      -9.3728      1.00000
    169      -9.3682      1.00000
    170      -9.3461      1.00000
    171      -9.2950      1.00000
    172      -9.2858      1.00000
    173      -9.2830      1.00000
    174      -9.2437      1.00000
    175      -9.2406      1.00000
    176      -9.2252      1.00000
    177      -9.2069      1.00000
    178      -9.1642      1.00000
    179      -9.0162      1.00000
    180      -9.0078      1.00000
    181      -9.0036      1.00000
    182      -8.8704      1.00000
    183      -8.8663      1.00000
    184      -8.7907      1.00000
    185      -8.6093      1.00000
    186      -8.4281      1.00000
    187      -8.4109      1.00000
    188      -8.4048      1.00000
    189      -7.7802      1.00000
    190      -7.6756      1.00000
    191      -7.6693      1.00000
    192       0.2623      1.00000
    193       0.2635      1.00000
    194       0.2681      1.00000
    195       0.2696      1.00000
    196       0.2748      1.00000
    197       0.2850      1.00000
    198       1.1713      1.00000
    199       1.1866      1.00000
    200       1.1915      1.00000
    201       1.2034      1.00000
    202       1.2193      1.00000
    203       1.2415      1.00000
    204       1.2486      1.00000
    205       1.2542      1.00000
    206       1.2577      1.00000
    207       1.2619      1.00000
    208       1.2909      1.00000
    209       1.3195      1.00000
    210       1.3262      1.00000
    211       1.3311      1.00000
    212       1.3416      1.00000
    213       1.3425      1.00000
    214       1.3496      1.00000
    215       1.3600      1.00000
    216       1.3705      1.00000
    217       1.3735      1.00000
    218       1.3951      1.00000
    219       1.4067      1.00000
    220       1.4198      1.00000
    221       1.4587      1.00000
    222       1.4665      1.00000
    223       1.4738      1.00000
    224       1.5891      1.00000
    225       1.5932      1.00000
    226       1.5998      1.00000
    227       1.6235      1.00000
    228       1.6307      1.00000
    229       1.6317      1.00000
    230       1.6393      1.00000
    231       1.6488      1.00000
    232       1.6686      1.00000
    233       1.6790      1.00000
    234       1.6808      1.00000
    235       1.6852      1.00000
    236       1.6931      1.00000
    237       1.7001      1.00000
    238       1.7181      1.00000
    239       1.7224      1.00000
    240       1.7291      1.00000
    241       1.7305      1.00000
    242       1.7398      1.00000
    243       1.7494      1.00000
    244       1.7918      1.00000
    245       1.8175      1.00000
    246       1.8221      1.00000
    247       1.8600      1.00000
    248       1.8681      1.00000
    249       1.8990      1.00000
    250       1.9122      1.00000
    251       1.9782      1.00000
    252       1.9831      1.00000
    253       2.0131      1.00000
    254       2.0197      1.00000
    255       2.0291      1.00000
    256       2.0368      1.00000
    257       2.0959      1.00000
    258       2.1054      1.00000
    259       2.1353      1.00000
    260       2.1563      1.00000
    261       2.1870      1.00000
    262       2.1909      1.00000
    263       2.2405      1.00000
    264       2.2488      1.00000
    265       2.2559      1.00000
    266       2.4857      1.00000
    267       2.4992      1.00000
    268       2.5035      1.00000
    269       2.5130      1.00000
    270       2.5182      1.00000
    271       2.5235      1.00000
    272       2.5420      1.00000
    273       2.5523      1.00000
    274       2.5677      1.00000
    275       2.6714      1.00000
    276       2.6881      1.00000
    277       2.6940      1.00000
    278       2.8774      1.00000
    279       2.9614      1.00000
    280       2.9722      1.00000
    281       2.9753      1.00000
    282       3.0058      1.00000
    283       3.0208      1.00000
    284       3.0361      1.00000
    285       3.0438      1.00000
    286       3.0728      1.00000
    287       3.0945      1.00000
    288       3.1220      1.00000
    289       3.1322      1.00000
    290       3.1335      1.00000
    291       3.1552      1.00000
    292       3.1863      1.00000
    293       3.1972      1.00000
    294       3.2038      1.00000
    295       3.2245      1.00000
    296       3.2370      1.00000
    297       3.2407      1.00000
    298       3.2698      1.00000
    299       3.2745      1.00000
    300       3.2790      1.00000
    301       3.2944      1.00000
    302       3.3085      1.00000
    303       3.3106      1.00000
    304       3.3227      1.00000
    305       3.3268      1.00000
    306       3.3363      1.00000
    307       3.3431      1.00000
    308       3.3567      1.00000
    309       3.3715      1.00000
    310       3.3751      1.00000
    311       3.3802      1.00000
    312       3.4000      1.00000
    313       3.4466      1.00000
    314       3.4537      1.00000
    315       3.4574      1.00000
    316       3.4631      1.00000
    317       3.4744      1.00000
    318       3.5212      1.00000
    319       3.5229      1.00000
    320       3.5310      1.00000
    321       3.5528      1.00000
    322       3.5816      1.00000
    323       3.5988      1.00000
    324       3.6089      1.00000
    325       3.6228      1.00000
    326       3.6297      1.00000
    327       3.6800      1.00000
    328       3.7183      1.00000
    329       3.7214      1.00000
    330       3.7281      1.00000
    331       3.7472      1.00000
    332       3.7832      1.00000
    333       3.7955      1.00000
    334       3.8048      1.00000
    335       3.8383      1.00000
    336       3.8488      1.00000
    337       3.8525      1.00000
    338       3.8711      1.00000
    339       3.8741      1.00000
    340       3.8812      1.00000
    341       3.8872      1.00000
    342       3.9024      1.00000
    343       3.9071      1.00000
    344       3.9094      1.00000
    345       3.9149      1.00000
    346       3.9183      1.00000
    347       3.9301      1.00000
    348       3.9450      1.00000
    349       3.9583      1.00000
    350       3.9785      1.00000
    351       3.9995      1.00000
    352       4.0035      1.00000
    353       4.0217      1.00000
    354       4.0957      1.00000
    355       4.1050      1.00000
    356       4.1083      1.00000
    357       4.3156      1.00000
    358       4.3615      1.00000
    359       4.3899      1.00000
    360       4.4043      1.00000
    361       4.4073      1.00000
    362       4.4217      1.00000
    363       4.4467      1.00000
    364       4.4528      1.00000
    365       4.4645      1.00000
    366       4.4664      1.00000
    367       4.4700      1.00000
    368       4.4806      1.00000
    369       4.6441      1.00000
    370       4.6483      1.00000
    371       4.6566      1.00000
    372       4.7076      1.00000
    373       4.7206      1.00000
    374       4.7281      1.00000
    375       4.7284      1.00000
    376       4.7412      1.00000
    377       4.7668      1.00000
    378       4.7714      1.00000
    379       4.7816      1.00000
    380       4.7917      1.00000
    381       7.7232      1.00000
    382       8.4641      0.00000
    383       8.4673      0.00000
    384       8.4840      0.00000
    385       8.4959      0.00000
    386       8.5491      0.00000
    387       8.5666      0.00000
    388       8.5695      0.00000
    389       8.5724      0.00000
    390       8.5741      0.00000
    391       8.5922      0.00000
    392       8.6230      0.00000
    393       8.6263      0.00000
    394       8.6382      0.00000
    395       8.6387      0.00000
    396       8.6429      0.00000
    397       8.6466      0.00000
    398       8.6523      0.00000
    399       8.6547      0.00000
    400       8.6568      0.00000
    401       8.6587      0.00000
    402       8.6631      0.00000
    403       8.6730      0.00000
    404       8.6794      0.00000
    405       8.6820      0.00000
    406       8.6882      0.00000
    407       8.6985      0.00000
    408       8.7033      0.00000
    409       8.7127      0.00000
    410       8.7216      0.00000
    411       8.7378      0.00000
    412       8.7418      0.00000
    413       8.7565      0.00000
    414       8.7632      0.00000
    415       8.7681      0.00000
    416       8.7707      0.00000
    417       8.7715      0.00000
    418       8.7731      0.00000
    419       8.7762      0.00000
    420       8.7796      0.00000
    421       8.7803      0.00000
    422       8.7856      0.00000
    423       8.7862      0.00000
    424       8.7880      0.00000
    425       8.7917      0.00000
    426       8.7929      0.00000
    427       8.7936      0.00000
    428       8.7947      0.00000
    429       8.7985      0.00000
    430       8.8049      0.00000
    431       8.8123      0.00000
    432       8.8155      0.00000
    433       8.8181      0.00000
    434       8.8221      0.00000
    435       8.8285      0.00000
    436       8.8321      0.00000
    437       8.8366      0.00000
    438       8.8460      0.00000
    439       8.8563      0.00000
    440       8.8573      0.00000
    441       8.8650      0.00000
    442       8.8677      0.00000
    443       8.8727      0.00000
    444       8.8801      0.00000
    445       8.8829      0.00000
    446       8.8847      0.00000
    447       8.8883      0.00000
    448       8.8897      0.00000
    449       8.8962      0.00000
    450       8.9054      0.00000
    451       8.9066      0.00000
    452       8.9306      0.00000
    453       8.9407      0.00000
    454       8.9496      0.00000
    455       8.9513      0.00000
    456       8.9629      0.00000
    457       8.9682      0.00000
    458       8.9712      0.00000
    459       8.9722      0.00000
    460       8.9744      0.00000
    461       8.9798      0.00000
    462       8.9839      0.00000
    463       8.9906      0.00000
    464       8.9913      0.00000
 Fermi energy:         7.9450468365

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5283      1.00000
      2     -30.3968      1.00000
      3     -30.3884      1.00000
      4     -30.3748      1.00000
      5     -30.3725      1.00000
      6     -30.3679      1.00000
      7     -30.3384      1.00000
      8     -30.3235      1.00000
      9     -30.3110      1.00000
     10     -30.3064      1.00000
     11     -30.3035      1.00000
     12     -30.2948      1.00000
     13     -30.2924      1.00000
     14     -30.2857      1.00000
     15     -30.2816      1.00000
     16     -30.2797      1.00000
     17     -30.2735      1.00000
     18     -30.2686      1.00000
     19     -30.2656      1.00000
     20     -30.2549      1.00000
     21     -30.2519      1.00000
     22     -30.2212      1.00000
     23     -30.2119      1.00000
     24     -30.2099      1.00000
     25     -30.2052      1.00000
     26     -30.1963      1.00000
     27     -30.1948      1.00000
     28     -30.1824      1.00000
     29     -30.1797      1.00000
     30     -30.1655      1.00000
     31     -28.3570      1.00000
     32     -27.9236      1.00000
     33     -16.1040      1.00000
     34     -16.0453      1.00000
     35     -16.0401      1.00000
     36     -15.7718      1.00000
     37     -15.6973      1.00000
     38     -15.6860      1.00000
     39     -15.6811      1.00000
     40     -15.4078      1.00000
     41     -15.3160      1.00000
     42     -15.3009      1.00000
     43     -15.2933      1.00000
     44     -15.2727      1.00000
     45     -15.2616      1.00000
     46     -15.2421      1.00000
     47     -15.2258      1.00000
     48     -15.2248      1.00000
     49     -15.2020      1.00000
     50     -15.1798      1.00000
     51     -15.1708      1.00000
     52     -15.1663      1.00000
     53     -15.1572      1.00000
     54     -15.1503      1.00000
     55     -15.1450      1.00000
     56     -15.1437      1.00000
     57     -15.1355      1.00000
     58     -15.1260      1.00000
     59     -15.1177      1.00000
     60     -15.1106      1.00000
     61     -15.1052      1.00000
     62     -15.0963      1.00000
     63     -15.0738      1.00000
     64     -15.0284      1.00000
     65     -15.0090      1.00000
     66     -14.9195      1.00000
     67     -14.8862      1.00000
     68     -14.8661      1.00000
     69     -14.5856      1.00000
     70     -14.4555      1.00000
     71     -14.4419      1.00000
     72     -14.4302      1.00000
     73     -14.3726      1.00000
     74     -14.3557      1.00000
     75     -14.3468      1.00000
     76     -14.3287      1.00000
     77     -14.2691      1.00000
     78     -14.2658      1.00000
     79     -14.2527      1.00000
     80     -14.2191      1.00000
     81     -13.8523      1.00000
     82     -13.2810      1.00000
     83     -13.1868      1.00000
     84     -13.1733      1.00000
     85     -13.1617      1.00000
     86     -13.1571      1.00000
     87     -13.1208      1.00000
     88     -13.1184      1.00000
     89     -12.9921      1.00000
     90     -12.7837      1.00000
     91     -12.7760      1.00000
     92     -12.7739      1.00000
     93     -12.7415      1.00000
     94     -12.7328      1.00000
     95     -12.3493      1.00000
     96     -12.0680      1.00000
     97     -12.0548      1.00000
     98     -12.0464      1.00000
     99     -12.0411      1.00000
    100     -12.0343      1.00000
    101     -12.0317      1.00000
    102     -12.0030      1.00000
    103     -11.9784      1.00000
    104     -11.9601      1.00000
    105     -11.9431      1.00000
    106     -11.8851      1.00000
    107     -11.8840      1.00000
    108     -11.7072      1.00000
    109     -11.7010      1.00000
    110     -11.6972      1.00000
    111     -11.6889      1.00000
    112     -11.6775      1.00000
    113     -11.6665      1.00000
    114     -11.6609      1.00000
    115     -11.6595      1.00000
    116     -11.6580      1.00000
    117     -11.6469      1.00000
    118     -11.6372      1.00000
    119     -11.6198      1.00000
    120     -11.6170      1.00000
    121     -11.6141      1.00000
    122     -11.6113      1.00000
    123     -11.6085      1.00000
    124     -11.6060      1.00000
    125     -11.5997      1.00000
    126     -11.5986      1.00000
    127     -11.5949      1.00000
    128     -11.5900      1.00000
    129     -11.5870      1.00000
    130     -11.5833      1.00000
    131     -11.5780      1.00000
    132     -11.5700      1.00000
    133     -11.5636      1.00000
    134     -11.3945      1.00000
    135     -11.3847      1.00000
    136     -11.3483      1.00000
    137     -11.3208      1.00000
    138     -11.0343      1.00000
    139     -11.0009      1.00000
    140     -10.9386      1.00000
    141     -10.9249      1.00000
    142     -10.6935      1.00000
    143     -10.3854      1.00000
    144     -10.0876      1.00000
    145     -10.0687      1.00000
    146     -10.0556      1.00000
    147     -10.0327      1.00000
    148     -10.0125      1.00000
    149      -9.9819      1.00000
    150      -9.9487      1.00000
    151      -9.9348      1.00000
    152      -9.9306      1.00000
    153      -9.9135      1.00000
    154      -9.8417      1.00000
    155      -9.6465      1.00000
    156      -9.6016      1.00000
    157      -9.5765      1.00000
    158      -9.5577      1.00000
    159      -9.5538      1.00000
    160      -9.5145      1.00000
    161      -9.5101      1.00000
    162      -9.5054      1.00000
    163      -9.4916      1.00000
    164      -9.4457      1.00000
    165      -9.4353      1.00000
    166      -9.4304      1.00000
    167      -9.4213      1.00000
    168      -9.3724      1.00000
    169      -9.3675      1.00000
    170      -9.3462      1.00000
    171      -9.2942      1.00000
    172      -9.2850      1.00000
    173      -9.2823      1.00000
    174      -9.2441      1.00000
    175      -9.2401      1.00000
    176      -9.2262      1.00000
    177      -9.2067      1.00000
    178      -9.1638      1.00000
    179      -9.0241      1.00000
    180      -9.0119      1.00000
    181      -9.0087      1.00000
    182      -8.8645      1.00000
    183      -8.8537      1.00000
    184      -8.7909      1.00000
    185      -8.6119      1.00000
    186      -8.4268      1.00000
    187      -8.4111      1.00000
    188      -8.4049      1.00000
    189      -7.7808      1.00000
    190      -7.6754      1.00000
    191      -7.6689      1.00000
    192       0.2621      1.00000
    193       0.2638      1.00000
    194       0.2680      1.00000
    195       0.2694      1.00000
    196       0.2749      1.00000
    197       0.2850      1.00000
    198       1.1713      1.00000
    199       1.1865      1.00000
    200       1.1915      1.00000
    201       1.2028      1.00000
    202       1.2197      1.00000
    203       1.2415      1.00000
    204       1.2487      1.00000
    205       1.2540      1.00000
    206       1.2577      1.00000
    207       1.2619      1.00000
    208       1.2908      1.00000
    209       1.3194      1.00000
    210       1.3263      1.00000
    211       1.3312      1.00000
    212       1.3414      1.00000
    213       1.3426      1.00000
    214       1.3492      1.00000
    215       1.3601      1.00000
    216       1.3704      1.00000
    217       1.3733      1.00000
    218       1.3950      1.00000
    219       1.4063      1.00000
    220       1.4199      1.00000
    221       1.4590      1.00000
    222       1.4661      1.00000
    223       1.4738      1.00000
    224       1.5891      1.00000
    225       1.5936      1.00000
    226       1.5995      1.00000
    227       1.6228      1.00000
    228       1.6304      1.00000
    229       1.6317      1.00000
    230       1.6401      1.00000
    231       1.6487      1.00000
    232       1.6686      1.00000
    233       1.6791      1.00000
    234       1.6806      1.00000
    235       1.6851      1.00000
    236       1.6930      1.00000
    237       1.7002      1.00000
    238       1.7179      1.00000
    239       1.7225      1.00000
    240       1.7293      1.00000
    241       1.7304      1.00000
    242       1.7397      1.00000
    243       1.7493      1.00000
    244       1.7916      1.00000
    245       1.8174      1.00000
    246       1.8221      1.00000
    247       1.8599      1.00000
    248       1.8681      1.00000
    249       1.8989      1.00000
    250       1.9122      1.00000
    251       1.9783      1.00000
    252       1.9828      1.00000
    253       2.0128      1.00000
    254       2.0197      1.00000
    255       2.0290      1.00000
    256       2.0369      1.00000
    257       2.0954      1.00000
    258       2.1055      1.00000
    259       2.1354      1.00000
    260       2.1562      1.00000
    261       2.1876      1.00000
    262       2.1910      1.00000
    263       2.2402      1.00000
    264       2.2493      1.00000
    265       2.2555      1.00000
    266       2.4856      1.00000
    267       2.4990      1.00000
    268       2.5029      1.00000
    269       2.5130      1.00000
    270       2.5186      1.00000
    271       2.5237      1.00000
    272       2.5420      1.00000
    273       2.5522      1.00000
    274       2.5676      1.00000
    275       2.6712      1.00000
    276       2.6869      1.00000
    277       2.6950      1.00000
    278       2.8774      1.00000
    279       2.9612      1.00000
    280       2.9722      1.00000
    281       2.9752      1.00000
    282       3.0059      1.00000
    283       3.0207      1.00000
    284       3.0360      1.00000
    285       3.0437      1.00000
    286       3.0731      1.00000
    287       3.0944      1.00000
    288       3.1192      1.00000
    289       3.1321      1.00000
    290       3.1362      1.00000
    291       3.1552      1.00000
    292       3.1870      1.00000
    293       3.1975      1.00000
    294       3.2038      1.00000
    295       3.2241      1.00000
    296       3.2346      1.00000
    297       3.2431      1.00000
    298       3.2699      1.00000
    299       3.2743      1.00000
    300       3.2787      1.00000
    301       3.2948      1.00000
    302       3.3079      1.00000
    303       3.3110      1.00000
    304       3.3216      1.00000
    305       3.3270      1.00000
    306       3.3359      1.00000
    307       3.3434      1.00000
    308       3.3569      1.00000
    309       3.3716      1.00000
    310       3.3748      1.00000
    311       3.3797      1.00000
    312       3.4002      1.00000
    313       3.4463      1.00000
    314       3.4533      1.00000
    315       3.4570      1.00000
    316       3.4634      1.00000
    317       3.4741      1.00000
    318       3.5215      1.00000
    319       3.5230      1.00000
    320       3.5318      1.00000
    321       3.5528      1.00000
    322       3.5819      1.00000
    323       3.5976      1.00000
    324       3.6081      1.00000
    325       3.6232      1.00000
    326       3.6294      1.00000
    327       3.6797      1.00000
    328       3.7180      1.00000
    329       3.7205      1.00000
    330       3.7289      1.00000
    331       3.7474      1.00000
    332       3.7827      1.00000
    333       3.7958      1.00000
    334       3.8049      1.00000
    335       3.8371      1.00000
    336       3.8500      1.00000
    337       3.8522      1.00000
    338       3.8709      1.00000
    339       3.8738      1.00000
    340       3.8815      1.00000
    341       3.8877      1.00000
    342       3.9046      1.00000
    343       3.9070      1.00000
    344       3.9095      1.00000
    345       3.9138      1.00000
    346       3.9169      1.00000
    347       3.9305      1.00000
    348       3.9447      1.00000
    349       3.9584      1.00000
    350       3.9788      1.00000
    351       3.9992      1.00000
    352       4.0037      1.00000
    353       4.0217      1.00000
    354       4.0957      1.00000
    355       4.1040      1.00000
    356       4.1094      1.00000
    357       4.3158      1.00000
    358       4.3619      1.00000
    359       4.3894      1.00000
    360       4.4040      1.00000
    361       4.4075      1.00000
    362       4.4222      1.00000
    363       4.4468      1.00000
    364       4.4518      1.00000
    365       4.4643      1.00000
    366       4.4671      1.00000
    367       4.4698      1.00000
    368       4.4807      1.00000
    369       4.6437      1.00000
    370       4.6479      1.00000
    371       4.6570      1.00000
    372       4.7080      1.00000
    373       4.7201      1.00000
    374       4.7274      1.00000
    375       4.7291      1.00000
    376       4.7417      1.00000
    377       4.7660      1.00000
    378       4.7741      1.00000
    379       4.7788      1.00000
    380       4.7920      1.00000
    381       7.7040      1.00000
    382       8.4648      0.00000
    383       8.4676      0.00000
    384       8.4833      0.00000
    385       8.4963      0.00000
    386       8.5497      0.00000
    387       8.5659      0.00000
    388       8.5691      0.00000
    389       8.5750      0.00000
    390       8.5754      0.00000
    391       8.5932      0.00000
    392       8.6230      0.00000
    393       8.6272      0.00000
    394       8.6382      0.00000
    395       8.6385      0.00000
    396       8.6428      0.00000
    397       8.6462      0.00000
    398       8.6539      0.00000
    399       8.6545      0.00000
    400       8.6566      0.00000
    401       8.6587      0.00000
    402       8.6637      0.00000
    403       8.6731      0.00000
    404       8.6801      0.00000
    405       8.6827      0.00000
    406       8.6882      0.00000
    407       8.7009      0.00000
    408       8.7025      0.00000
    409       8.7155      0.00000
    410       8.7193      0.00000
    411       8.7377      0.00000
    412       8.7415      0.00000
    413       8.7570      0.00000
    414       8.7633      0.00000
    415       8.7698      0.00000
    416       8.7707      0.00000
    417       8.7719      0.00000
    418       8.7742      0.00000
    419       8.7765      0.00000
    420       8.7802      0.00000
    421       8.7808      0.00000
    422       8.7854      0.00000
    423       8.7857      0.00000
    424       8.7882      0.00000
    425       8.7915      0.00000
    426       8.7933      0.00000
    427       8.7940      0.00000
    428       8.7950      0.00000
    429       8.7984      0.00000
    430       8.8058      0.00000
    431       8.8118      0.00000
    432       8.8159      0.00000
    433       8.8178      0.00000
    434       8.8219      0.00000
    435       8.8292      0.00000
    436       8.8329      0.00000
    437       8.8363      0.00000
    438       8.8463      0.00000
    439       8.8557      0.00000
    440       8.8563      0.00000
    441       8.8638      0.00000
    442       8.8678      0.00000
    443       8.8728      0.00000
    444       8.8793      0.00000
    445       8.8826      0.00000
    446       8.8852      0.00000
    447       8.8892      0.00000
    448       8.8901      0.00000
    449       8.8960      0.00000
    450       8.9054      0.00000
    451       8.9064      0.00000
    452       8.9315      0.00000
    453       8.9410      0.00000
    454       8.9496      0.00000
    455       8.9513      0.00000
    456       8.9630      0.00000
    457       8.9687      0.00000
    458       8.9721      0.00000
    459       8.9731      0.00000
    460       8.9750      0.00000
    461       8.9797      0.00000
    462       8.9840      0.00000
    463       8.9904      0.00000
    464       8.9918      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
 21.745 -16.319  -0.008  -0.009   0.012   0.005   0.006  -0.008
-16.319   8.067   0.004   0.004  -0.006  -0.003  -0.003   0.004
 -0.008   0.004  10.578   0.005  -0.002  -5.311  -0.004   0.003
 -0.009   0.004   0.005  10.579  -0.001  -0.004  -5.311   0.002
  0.012  -0.006  -0.002  -0.001  10.579   0.003   0.002  -5.313
  0.005  -0.003  -5.311  -0.004   0.003  14.044   0.004  -0.002
  0.006  -0.003  -0.004  -5.311   0.002   0.004  14.045  -0.002
 -0.008   0.004   0.003   0.002  -5.313  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.002  -0.002  -0.000   0.001
  0.003  -0.001  -0.002  -0.002   0.000   0.001   0.001  -0.000
 -0.000  -0.000   0.001  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.002
 -0.006   0.003   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.004   0.001  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.005   0.000   0.004  -0.003
 -0.001   0.000  -0.004   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.001  -0.004  -0.000  -0.000
 -0.001   0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.002
 -0.000   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   0.000  -0.001   0.005  -0.000
  0.001  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.002  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.000   0.000   0.003
 -0.000   0.000   0.013   0.001  -0.001  -0.004  -0.000  -0.000
 -0.001   0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.002
 -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   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.010   0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.740 -16.315  -0.008  -0.009   0.012   0.005   0.006  -0.008
-16.315   8.064   0.004   0.004  -0.006  -0.003  -0.003   0.004
 -0.008   0.004  10.575   0.005  -0.002  -5.308  -0.004   0.002
 -0.009   0.004   0.005  10.576  -0.001  -0.004  -5.309   0.002
  0.012  -0.006  -0.002  -0.001  10.575   0.002   0.002  -5.310
  0.005  -0.003  -5.308  -0.004   0.002  14.043   0.003  -0.002
  0.006  -0.003  -0.004  -5.309   0.002   0.003  14.043  -0.002
 -0.008   0.004   0.002   0.002  -5.310  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.003  -0.001  -0.002  -0.002   0.000   0.001   0.001  -0.000
  0.000  -0.000   0.001  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.002
 -0.006   0.002   0.005   0.004  -0.000  -0.003  -0.003   0.000
 -0.000   0.000  -0.003   0.006   0.004   0.001  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.005   0.000   0.004  -0.003
 -0.001  -0.000  -0.004   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.001  -0.000
 -0.001   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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   0.003   0.001  -0.000  -0.002  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.001  -0.000
 -0.001   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.008  -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   0.000  -0.002
  0.000   0.000   0.003   0.001  -0.000  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.945  -0.007  -0.008   0.011   0.002   0.003  -0.003  -0.013   0.038  -0.001  -0.006   0.007  -0.002   0.008  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.001   0.000   0.006  -0.003   0.003  -0.003  -0.001  -0.000   0.000   0.000
 -0.001  -0.008   0.001   2.060   0.000  -0.001  -0.082   0.000  -0.003  -0.001   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.011  -0.000   0.000   2.061   0.000   0.000  -0.083  -0.006  -0.003  -0.000  -0.007   0.001  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003   0.002  -0.001   0.002   0.000  -0.001   0.000  -0.000
 -0.000   0.003  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.002   0.001  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.019   0.003   0.002   0.000   0.004  -0.000   0.000   0.000  -0.000
  0.000  -0.013   0.006  -0.003  -0.006  -0.003   0.002   0.003   0.772  -0.002   0.002   0.046  -0.003   0.152  -0.000   0.000
  0.000   0.038  -0.003  -0.001  -0.003   0.002   0.001   0.002  -0.002   0.766  -0.005  -0.012   0.009  -0.000   0.150  -0.001
  0.000  -0.001   0.003   0.001  -0.000  -0.001  -0.000   0.000   0.002  -0.005   0.267  -0.006  -0.003   0.000  -0.001   0.048
  0.000  -0.006  -0.003   0.006  -0.007   0.002  -0.003   0.004   0.046  -0.012  -0.006   0.774  -0.002   0.010  -0.002  -0.001
 -0.001   0.007  -0.001  -0.003   0.001   0.000   0.001  -0.000  -0.003   0.009  -0.003  -0.002   0.269  -0.000   0.002  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.152  -0.000   0.000   0.010  -0.000   0.032   0.000   0.000
  0.001   0.008   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.150  -0.001  -0.002   0.002   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  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.010  -0.002  -0.001   0.152  -0.000   0.002  -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  -0.000   0.048  -0.000   0.000  -0.000
  0.004  -0.053   0.265   0.022  -0.010  -0.166  -0.019   0.006   0.039  -0.059   0.024  -0.024  -0.032   0.007  -0.012   0.004
  0.001  -0.057   0.000  -0.007   0.034  -0.000   0.008  -0.040  -0.100   0.106  -0.001  -0.058   0.002  -0.021   0.022  -0.000
 -0.004   0.002   0.187  -0.004   0.002  -0.124  -0.007   0.001   0.031  -0.008  -0.004  -0.021  -0.003   0.006  -0.001  -0.001
 -0.001   0.067  -0.014  -0.320  -0.002   0.019   0.206   0.002   0.032   0.038  -0.027  -0.049   0.030   0.007   0.007  -0.005
 -0.001   0.044   0.002  -0.016   0.184   0.002   0.006  -0.125   0.003  -0.020   0.032  -0.018   0.003   0.002  -0.004   0.006
  0.005  -0.039   0.017   0.017  -0.007  -0.006  -0.005   0.002   0.003  -0.017   0.005   0.005  -0.035   0.000  -0.004   0.001
 -0.000  -0.048   0.008  -0.003  -0.233  -0.003   0.001   0.158   0.019   0.027   0.007   0.012   0.025   0.004   0.005   0.001
 -0.004   0.060  -0.333  -0.029   0.014   0.189   0.022  -0.007  -0.045   0.066  -0.027   0.025   0.038  -0.008   0.013  -0.005
 -0.001   0.062   0.001   0.011  -0.048   0.000  -0.009   0.045   0.110  -0.118   0.002   0.065  -0.004   0.023  -0.024   0.000
  0.004  -0.000  -0.238   0.003  -0.001   0.141   0.008  -0.002  -0.036   0.009   0.004   0.023   0.003  -0.006   0.001   0.001
  0.002  -0.076   0.021   0.404   0.001  -0.022  -0.234  -0.001  -0.035  -0.043   0.031   0.057  -0.035  -0.007  -0.008   0.005
  0.001  -0.051  -0.001   0.019  -0.234  -0.002  -0.008   0.142  -0.002   0.022  -0.035   0.020  -0.004  -0.001   0.004  -0.006
 -0.005   0.042  -0.020  -0.019   0.008   0.007   0.006  -0.002  -0.004   0.019  -0.007  -0.006   0.040  -0.000   0.004  -0.001
 -0.000   0.055  -0.010   0.002   0.297   0.004  -0.000  -0.181  -0.022  -0.030  -0.008  -0.015  -0.027  -0.004  -0.006  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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   0.000   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  -0.001  -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  -0.001  -0.000  -0.000  -0.000   0.001  -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        2.033   5.847   0.951   0.788   9.620
    2        2.032   5.846   0.943   0.784   9.605
    3        2.032   5.846   0.944   0.784   9.606
    4        2.031   5.846   0.942   0.781   9.600
    5        2.030   5.845   0.934   0.776   9.585
    6        2.030   5.845   0.935   0.776   9.587
    7        2.031   5.846   0.940   0.779   9.596
    8        2.031   5.845   0.941   0.780   9.598
    9        2.073   5.815   0.740   1.178   9.806
   10        2.031   5.844   0.937   0.779   9.591
   11        2.030   5.844   0.928   0.773   9.574
   12        2.030   5.844   0.927   0.772   9.572
   13        2.032   5.846   0.944   0.781   9.602
   14        2.032   5.847   0.946   0.785   9.609
   15        2.032   5.847   0.947   0.785   9.611
   16        2.031   5.845   0.941   0.781   9.598
   17        2.073   5.814   0.737   1.177   9.800
   18        2.031   5.845   0.939   0.780   9.595
   19        2.032   5.847   0.952   0.786   9.617
   20        2.042   5.839   1.026   0.812   9.719
   21        2.041   5.840   1.024   0.811   9.717
   22        2.033   5.848   0.954   0.786   9.620
   23        2.032   5.847   0.953   0.786   9.618
   24        2.031   5.844   0.940   0.780   9.596
   25        2.032   5.847   0.951   0.785   9.616
   26        2.032   5.846   0.945   0.784   9.607
   27        2.030   5.844   0.930   0.774   9.578
   28        2.030   5.844   0.930   0.774   9.578
   29        2.032   5.847   0.948   0.784   9.610
   30        2.032   5.843   0.943   0.783   9.601
   31        2.032   5.847   0.950   0.784   9.614
   32        2.031   5.846   0.940   0.779   9.596
   33        1.576   3.499   0.000   0.000   5.075
   34        1.578   3.512   0.000   0.000   5.090
   35        1.578   3.508   0.000   0.000   5.085
   36        1.578   3.511   0.000   0.000   5.089
   37        1.578   3.516   0.000   0.000   5.094
   38        1.578   3.510   0.000   0.000   5.088
   39        1.578   3.509   0.000   0.000   5.087
   40        1.576   3.504   0.000   0.000   5.080
   41        1.576   3.504   0.000   0.000   5.080
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.508   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   5.078
   46        1.578   3.515   0.000   0.000   5.092
   47        1.578   3.510   0.000   0.000   5.088
   48        1.577   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   5.077
   51        1.577   3.505   0.000   0.000   5.082
   52        1.576   3.503   0.000   0.000   5.079
   53        1.577   3.505   0.000   0.000   5.081
   54        1.578   3.514   0.000   0.000   5.092
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   3.508   0.000   0.000   5.085
   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.508   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.084
   63        1.578   3.516   0.000   0.000   5.094
   64        1.578   3.522   0.000   0.000   5.100
   65        1.577   3.506   0.000   0.000   5.082
   66        1.576   3.504   0.000   0.000   5.081
   67        1.577   3.510   0.000   0.000   5.087
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.507   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.072
   72        1.575   3.495   0.000   0.000   5.070
   73        1.577   3.505   0.000   0.000   5.081
   74        1.578   3.509   0.000   0.000   5.086
   75        1.577   3.502   0.000   0.000   5.079
   76        1.577   3.506   0.000   0.000   5.083
   77        1.578   3.522   0.000   0.000   5.099
   78        1.577   3.508   0.000   0.000   5.084
   79        1.575   3.496   0.000   0.000   5.071
   80        1.575   3.496   0.000   0.000   5.071
   81        1.577   3.506   0.000   0.000   5.083
   82        1.579   3.521   0.000   0.000   5.099
   83        1.574   3.484   0.000   0.000   5.059
   84        1.579   3.522   0.000   0.000   5.101
   85        1.578   3.510   0.000   0.000   5.088
   86        1.577   3.505   0.000   0.000   5.082
   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   5.080
   90        1.578   3.509   0.000   0.000   5.087
   91        1.577   3.504   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   5.082
   94        1.577   3.507   0.000   0.000   5.084
   95        1.577   3.507   0.000   0.000   5.085
--------------------------------------------------
tot        164.449 407.955  29.902  25.849 628.156



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.012
    2       -0.000  -0.000   0.001   0.011   0.012
    3       -0.000  -0.000   0.001   0.013   0.013
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.882   0.890
   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   0.003   0.003
   13        0.000  -0.000   0.000   0.000   0.000
   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  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.885  -0.893
   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  -0.000
   21       -0.000  -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000   0.000   0.000
   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   0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27       -0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.004   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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   0.003   0.001

    CHARGE:  cpu time      0.0746: real time      0.0746
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     55.7332: real time     55.7636
    FORNL :  cpu time      0.6457: real time      0.6464
    STRESS:  cpu time      1.9524: real time      1.9531
    FORCOR:  cpu time      0.2715: real time      0.2719
    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  -18344.61401-18358.16409-18368.26274     9.67839     4.04865   -10.38939
  Hartree  3594.11788  3583.47201  3582.57064    -3.85966     0.72399    -4.80948
  E(xc)   -2770.23695 -2770.24935 -2770.27565     0.12361     0.01234    -0.01650
  Local   -1482.89846 -1458.80492 -1447.29377    -3.76482    -4.59278    14.95781
  n-local   724.63216   724.67156   724.98191    -1.54209    -0.22752     0.22728
  augment  -572.55416  -572.46183  -572.78125    -1.51673    -0.05057     0.00630
  Kinetic 15511.73767 15511.57417 15510.89586     1.31846     0.23012    -0.35491
  Fock     -982.50672  -982.58661  -981.64222     1.72546    -0.11663     0.21172
  -------------------------------------------------------------------------------------
  Total      37.84951    37.62303    38.36487     2.16263     0.02760    -0.16717
  in kB      49.06893    48.77531    49.73705     2.80368     0.03578    -0.21672
  external pressure =       49.19 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
 -----------------------------------------------------------------------------------------------
   -.123E+01 -.176E+02 -.166E+02   0.765E+00 0.180E+02 0.169E+02   0.345E+00 -.238E+00 -.300E+00   -.377E-04 -.185E-04 -.872E-04
   0.175E+02 -.629E+00 -.170E+02   -.178E+02 0.107E+01 0.174E+02   0.209E+00 -.346E+00 -.292E+00   0.271E-03 0.648E-04 -.822E-04
   0.152E+02 -.170E+02 -.157E+01   -.155E+02 0.175E+02 0.186E+01   0.359E+00 -.337E+00 -.236E+00   0.217E-03 -.124E-04 0.302E-04
   -.224E+01 -.611E+01 -.247E+01   0.226E+01 0.610E+01 0.259E+01   -.292E-01 0.823E-02 -.165E+00   0.419E-04 0.278E-04 -.657E-04
   -.373E+02 -.385E+02 -.408E+02   0.371E+02 0.383E+02 0.412E+02   0.157E+00 0.124E+00 -.374E+00   -.322E-03 0.168E-04 -.479E-04
   0.369E+02 0.383E+02 -.415E+02   -.367E+02 -.381E+02 0.420E+02   -.147E+00 -.140E+00 -.399E+00   0.226E-04 0.163E-04 -.117E-03
   0.561E+01 0.694E+01 -.241E+01   -.559E+01 -.687E+01 0.260E+01   -.468E-01 -.705E-01 -.218E+00   0.243E-03 -.517E-04 -.443E-04
   -.445E+02 -.469E+02 -.428E+02   0.439E+02 0.466E+02 0.419E+02   0.393E+00 0.348E+00 0.792E+00   -.230E-03 0.641E-04 0.285E-04
   0.110E+03 -.120E+03 -.115E+03   -.110E+03 0.120E+03 0.115E+03   -.921E-01 0.334E+00 0.365E+00   -.404E-04 -.137E-03 0.361E-03
   0.440E+02 0.462E+02 -.394E+02   -.437E+02 -.458E+02 0.385E+02   -.230E+00 -.315E+00 0.738E+00   0.351E-03 0.278E-04 -.312E-04
   0.389E+02 -.459E+02 0.394E+02   -.383E+02 0.457E+02 -.392E+02   -.553E+00 0.162E+00 -.966E-01   -.225E-04 0.431E-04 0.641E-04
   0.380E+02 -.369E+02 0.380E+02   -.378E+02 0.364E+02 -.380E+02   -.110E-01 0.436E+00 -.354E-02   0.265E-03 0.370E-05 0.493E-04
   0.512E+01 -.697E+01 0.468E+01   -.506E+01 0.699E+01 -.438E+01   -.385E-01 -.174E-01 -.104E+00   0.212E-03 0.780E-06 -.233E-04
   -.154E+02 0.208E+01 -.196E+02   0.158E+02 -.255E+01 0.200E+02   -.314E+00 0.280E+00 -.279E+00   0.412E-04 -.397E-04 0.706E-04
   0.687E+00 0.196E+02 -.195E+02   -.263E+00 -.198E+02 0.198E+02   -.313E+00 0.245E+00 -.227E+00   -.256E-03 -.253E-04 -.837E-04
   -.441E+02 -.468E+02 -.449E+02   0.438E+02 0.464E+02 0.440E+02   0.257E+00 0.336E+00 0.771E+00   0.914E-04 0.147E-03 0.356E-05
   -.112E+03 0.114E+03 -.117E+03   0.113E+03 -.114E+03 0.117E+03   0.169E+00 -.183E+00 0.372E+00   -.129E-02 -.200E-04 -.165E-03
   0.444E+02 0.464E+02 -.388E+02   -.440E+02 -.462E+02 0.379E+02   -.292E+00 -.194E+00 0.623E+00   0.677E-04 0.133E-04 -.274E-04
   -.123E+02 -.143E+02 0.269E-01   0.123E+02 0.143E+02 -.554E+00   0.205E-01 0.155E-01 0.414E+00   0.337E-04 0.434E-04 0.462E-04
   -.116E+03 -.121E+03 0.114E+03   0.114E+03 0.120E+03 -.113E+03   0.111E+01 0.107E+01 -.820E+00   -.250E-03 0.414E-04 -.103E-04
   0.117E+03 0.116E+03 0.115E+03   -.115E+03 -.114E+03 -.114E+03   -.103E+01 -.988E+00 -.798E+00   0.817E-04 0.220E-04 0.218E-03
   0.114E+02 0.130E+02 0.738E+00   -.113E+02 -.131E+02 -.122E+01   -.699E-01 -.383E-01 0.399E+00   0.235E-03 -.166E-04 0.258E-04
   -.197E+00 -.144E+02 0.130E+02   0.589E+00 0.143E+02 -.129E+02   -.330E+00 0.291E-01 -.440E-01   -.213E-03 0.622E-04 -.445E-05
   0.442E+02 -.436E+02 0.479E+02   -.435E+02 0.428E+02 -.469E+02   -.645E+00 0.586E+00 -.844E+00   -.586E-04 -.478E-05 -.584E-05
   0.128E+02 0.363E+01 0.137E+02   -.126E+02 -.402E+01 -.135E+02   -.985E-01 0.273E+00 -.192E+00   0.232E-03 -.412E-05 0.202E-04
   -.198E+02 0.218E+02 0.163E+00   0.201E+02 -.220E+02 0.237E+00   -.189E+00 0.187E+00 -.323E+00   0.967E-05 -.134E-03 0.986E-05
   -.469E+02 0.409E+02 0.423E+02   0.465E+02 -.403E+02 -.421E+02   0.291E+00 -.500E+00 -.115E+00   0.620E-04 -.368E-04 -.484E-04
   -.350E+02 0.452E+02 0.442E+02   0.343E+02 -.449E+02 -.441E+02   0.429E+00 -.140E+00 -.159E+00   -.288E-03 -.373E-05 0.931E-04
   -.127E+02 -.503E-01 0.140E+02   0.127E+02 0.494E+00 -.138E+02   0.654E-01 -.364E+00 -.804E-01   0.644E-04 0.335E-04 -.100E-04
   -.437E+02 0.478E+02 0.505E+02   0.429E+02 -.470E+02 -.495E+02   0.685E+00 -.683E+00 -.842E+00   -.245E-03 -.506E-04 0.800E-05
   0.922E+00 0.131E+02 0.109E+02   -.131E+01 -.129E+02 -.107E+02   0.310E+00 -.672E-01 -.542E-01   -.599E-05 -.101E-04 0.151E-04
   -.577E+01 0.626E+01 0.666E+01   0.572E+01 -.621E+01 -.649E+01   0.224E-01 -.520E-01 -.845E-01   0.620E-05 -.181E-04 0.130E-05
   -.334E+01 0.179E+01 0.248E+01   0.362E+01 -.194E+01 -.251E+01   -.237E+00 0.907E-01 0.242E-01   0.138E-03 0.229E-04 -.176E-05
   -.405E+02 0.395E+02 0.125E+02   0.413E+02 -.400E+02 -.130E+02   -.692E+00 0.481E+00 0.299E+00   -.128E-03 -.114E-03 -.230E-04
   -.328E+02 -.103E+02 0.306E+02   0.333E+02 0.112E+02 -.310E+02   -.389E+00 -.797E+00 0.332E+00   -.695E-04 -.198E-04 -.162E-04
   0.286E+02 0.321E+02 0.122E+02   -.285E+02 -.324E+02 -.129E+02   -.820E-01 0.259E+00 0.675E+00   0.125E-03 0.162E-04 0.155E-04
   0.178E+01 -.117E+01 0.563E+01   -.192E+01 0.121E+01 -.602E+01   0.622E-01 -.172E-01 0.334E+00   0.793E-04 -.109E-04 0.223E-04
   -.278E+02 -.314E+02 0.147E+02   0.279E+02 0.317E+02 -.160E+02   -.981E-01 -.169E+00 0.115E+01   -.555E-04 0.634E-04 0.332E-04
   0.246E+02 0.107E+02 0.258E+02   -.242E+02 -.116E+02 -.257E+02   -.314E+00 0.912E+00 -.148E+00   0.751E-04 -.140E-04 0.425E-04
   0.572E+00 0.772E+01 0.656E+01   -.100E+01 -.772E+01 -.654E+01   0.411E+00 0.114E-01 0.930E-02   0.895E-04 -.216E-04 0.105E-04
   -.626E+01 -.301E+01 0.113E+02   0.628E+01 0.361E+01 -.119E+02   -.879E-01 -.596E+00 0.444E+00   -.713E-04 0.209E-04 0.271E-04
   -.188E+01 0.100E+01 -.535E+01   0.220E+01 -.102E+01 0.576E+01   -.280E+00 -.295E-01 -.267E+00   0.104E-03 0.104E-04 -.146E-04
   -.501E+01 0.526E+01 -.640E+01   0.469E+01 -.488E+01 0.694E+01   0.281E+00 -.364E+00 -.492E+00   -.980E-04 -.219E-04 -.126E-04
   -.396E+02 -.850E+01 -.387E+02   0.403E+02 0.875E+01 0.391E+02   -.625E+00 -.155E+00 -.362E+00   -.969E-04 0.556E-04 0.886E-04
   0.170E+01 0.905E+00 0.345E+01   -.190E+01 -.888E+00 -.354E+01   0.197E+00 -.347E-01 0.471E-01   -.635E-04 0.509E-04 0.330E-04
   0.383E+02 -.386E+02 0.653E+01   -.391E+02 0.393E+02 -.654E+01   0.641E+00 -.609E+00 0.291E-01   0.413E-04 0.514E-05 0.160E-04
   0.860E+01 0.316E+02 0.292E+02   -.930E+01 -.318E+02 -.295E+02   0.651E+00 0.157E+00 0.180E+00   -.796E-04 -.132E-04 0.454E-04
   0.847E+01 0.199E+01 0.650E+01   -.856E+01 -.255E+01 -.643E+01   0.636E-01 0.541E+00 -.929E-01   0.708E-04 0.843E-05 0.175E-04
   -.376E+01 -.117E+02 0.735E+01   0.447E+01 0.118E+02 -.726E+01   -.650E+00 -.306E-01 -.554E-01   0.963E-04 0.177E-04 0.140E-04
   -.138E+01 -.220E+00 -.225E+01   0.155E+01 0.262E+00 0.324E+01   -.131E+00 -.456E-01 -.913E+00   -.889E-04 -.210E-04 -.371E-04
   0.818E+01 0.766E+01 -.328E+01   -.831E+01 -.767E+01 0.336E+01   0.132E+00 0.806E-02 -.290E-01   0.830E-04 -.914E-05 -.162E-04
   0.178E+01 -.132E+01 -.223E+01   -.196E+01 0.149E+01 0.240E+01   0.154E+00 -.193E+00 -.103E+00   0.809E-04 -.981E-05 -.200E-04
   -.516E+01 -.105E+02 0.343E+01   0.496E+01 0.106E+02 -.393E+01   0.135E+00 -.709E-01 0.438E+00   -.567E-04 0.277E-04 -.210E-04
   0.388E+02 0.669E+01 -.418E+02   -.396E+02 -.687E+01 0.425E+02   0.712E+00 0.168E+00 -.626E+00   0.130E-03 0.238E-04 -.380E-04
   -.478E+01 0.836E+01 -.801E+01   0.514E+01 -.828E+01 0.798E+01   -.341E+00 -.852E-01 0.239E-01   0.114E-03 -.375E-04 -.498E-05
   -.198E+01 0.687E+01 -.450E+01   0.132E+01 -.732E+01 0.402E+01   0.524E+00 0.354E+00 0.373E+00   -.101E-03 0.630E-05 -.236E-04
   -.128E+02 -.300E+02 0.288E+02   0.140E+02 0.302E+02 -.291E+02   -.962E+00 -.192E+00 0.189E+00   -.995E-04 0.214E-04 0.110E-04
   0.856E+00 0.294E+00 -.187E+01   -.104E+01 -.269E+00 0.199E+01   0.208E+00 -.694E-01 -.798E-01   -.853E-04 0.158E-04 -.437E-04
   0.551E+01 -.647E+01 -.968E+01   -.540E+01 0.604E+01 0.106E+02   -.610E-01 0.416E+00 -.786E+00   0.582E-04 0.979E-05 -.489E-04
   0.837E+01 0.404E+02 -.399E+02   -.865E+01 -.412E+02 0.404E+02   0.183E+00 0.657E+00 -.411E+00   -.576E-04 0.496E-06 -.626E-04
   0.988E+01 -.424E+01 -.869E+01   -.103E+02 0.457E+01 0.864E+01   0.367E+00 -.248E+00 0.117E+00   0.823E-04 -.110E-04 -.147E-04
   0.865E+01 -.678E+01 -.723E+01   -.933E+01 0.666E+01 0.719E+01   0.551E+00 0.246E-01 0.581E-01   0.108E-03 0.272E-04 -.130E-04
   -.259E+01 -.407E+02 -.384E+02   0.236E+01 0.414E+02 0.388E+02   0.153E+00 -.619E+00 -.303E+00   -.118E-03 -.122E-04 -.132E-04
   0.123E+02 -.185E+02 -.148E+02   -.115E+02 0.181E+02 0.140E+02   -.698E+00 0.351E+00 0.770E+00   0.765E-04 -.118E-04 0.449E-05
   0.866E+00 -.849E+00 -.175E+02   -.853E+00 0.798E+00 0.176E+02   -.458E-01 0.772E-01 -.688E-01   0.147E-03 0.349E-04 0.531E-06
   0.418E+01 -.181E+02 -.207E+01   -.434E+01 0.183E+02 0.241E+01   0.800E-01 -.191E+00 -.207E+00   0.936E-04 0.247E-04 0.219E-04
   -.198E+02 -.180E+02 -.167E+02   0.201E+02 0.180E+02 0.166E+02   -.224E+00 -.320E-03 0.906E-02   -.659E-04 0.566E-04 -.242E-04
   -.804E+00 -.120E+01 -.900E+02   0.900E+00 0.128E+01 0.912E+02   -.941E-01 -.562E-01 -.106E+01   -.182E-03 -.582E-04 -.187E-03
   0.169E+02 0.163E+02 -.119E+02   -.170E+02 -.160E+02 0.114E+02   0.471E-01 -.294E+00 0.528E+00   0.110E-03 -.497E-05 -.352E-04
   -.118E+01 0.339E+00 -.451E+01   0.139E+01 -.399E+00 0.468E+01   -.259E+00 0.490E-01 -.604E-01   0.817E-04 -.224E-04 -.197E-04
   -.164E+02 -.798E+02 0.201E+02   0.174E+02 0.798E+02 -.212E+02   -.757E+00 -.115E+00 0.951E+00   -.714E-04 0.768E-04 0.474E-04
   0.815E+02 0.146E+02 0.272E+02   -.818E+02 -.155E+02 -.288E+02   0.197E+00 0.761E+00 0.135E+01   0.108E-03 -.309E-04 0.285E-04
   -.343E+01 0.200E+02 0.336E+01   0.337E+01 -.203E+02 -.339E+01   0.104E+00 0.298E+00 -.114E-01   0.120E-03 -.387E-04 -.522E-05
   0.141E+02 -.160E+02 0.177E+02   -.138E+02 0.158E+02 -.175E+02   -.236E+00 0.136E+00 -.187E+00   0.483E-04 0.466E-05 0.149E-04
   0.327E+01 0.379E+01 0.195E+02   -.374E+01 -.396E+01 -.199E+02   0.407E+00 0.518E-01 0.253E+00   0.107E-03 0.157E-05 0.100E-04
   0.940E+00 0.130E+01 -.442E+01   -.103E+01 -.197E+01 0.486E+01   0.545E-01 0.620E+00 -.278E+00   0.102E-03 0.197E-04 -.285E-04
   -.154E+02 0.162E+02 -.184E+02   0.148E+02 -.155E+02 0.179E+02   0.516E+00 -.546E+00 0.448E+00   -.142E-03 -.986E-04 0.327E-04
   -.241E+01 0.999E+00 -.180E+02   0.266E+01 -.986E+00 0.181E+02   -.251E+00 -.409E-01 -.168E-01   -.612E-04 0.238E-04 -.188E-04
   -.746E+02 -.204E+02 0.204E+02   0.743E+02 0.216E+02 -.215E+02   0.273E+00 -.987E+00 0.901E+00   -.603E-04 0.836E-04 -.136E-04
   0.187E+02 0.788E+02 0.240E+02   -.198E+02 -.787E+02 -.254E+02   0.983E+00 0.374E-01 0.111E+01   -.620E-04 0.173E-03 0.946E-05
   0.155E+02 -.599E+01 0.359E+01   -.155E+02 0.631E+01 -.367E+01   0.124E-01 -.236E+00 0.449E-01   0.790E-04 0.148E-04 0.245E-04
   0.501E+00 -.100E+01 -.219E+01   -.222E+01 -.871E+00 0.413E+01   0.150E+01 0.161E+01 -.166E+01   -.470E-04 0.293E-04 0.128E-04
   0.389E+01 -.366E+01 0.695E+02   -.417E+01 0.380E+01 -.683E+02   0.264E+00 -.368E-01 -.100E+01   -.113E-03 -.624E-04 0.478E-04
   0.164E+01 0.843E+00 0.184E+01   0.346E-01 0.101E+01 -.352E+00   -.149E+01 -.163E+01 -.129E+01   0.832E-04 -.158E-05 0.377E-04
   -.154E+01 0.149E+01 -.325E+01   0.162E+01 -.163E+01 0.391E+01   -.500E-01 0.714E-01 -.562E+00   0.795E-04 0.326E-05 0.109E-04
   0.475E+00 -.188E+02 -.361E+01   -.604E+00 0.189E+02 0.382E+01   0.890E-01 -.960E-01 -.183E+00   -.106E-03 0.186E-04 -.449E-04
   0.175E+02 0.221E+00 -.183E+01   -.177E+02 -.102E+00 0.161E+01   0.234E+00 -.143E+00 0.225E+00   0.709E-04 0.112E-04 -.337E-04
   -.204E+01 0.155E+01 -.256E+01   0.227E+01 -.135E+01 0.265E+01   -.204E+00 -.221E+00 -.323E-01   0.809E-04 -.179E-04 -.196E-05
   -.199E+02 0.439E+01 -.671E+00   0.204E+02 -.439E+01 0.944E+00   -.415E+00 -.739E-01 -.272E+00   -.948E-04 0.194E-05 0.291E-04
   -.106E+02 0.161E+02 0.181E+02   0.995E+01 -.159E+02 -.181E+02   0.568E+00 -.157E+00 0.533E-01   -.922E-04 -.335E-04 0.887E-05
   -.965E+00 -.240E+01 0.182E+02   0.960E+00 0.270E+01 -.184E+02   0.718E-01 -.273E+00 0.154E+00   -.808E-04 0.293E-04 0.344E-04
   -.170E+02 0.372E+01 -.321E+01   0.172E+02 -.422E+01 0.334E+01   -.120E+00 0.429E+00 -.114E+00   -.828E-04 -.211E-04 0.210E-05
   -.116E+01 0.184E+02 -.236E+01   0.136E+01 -.185E+02 0.223E+01   -.172E+00 0.801E-01 0.117E+00   -.692E-04 -.129E-04 -.350E-04
   -.289E+01 0.162E+00 -.160E+01   0.351E+01 -.119E+00 0.165E+01   -.554E+00 -.110E+00 -.301E-01   0.732E-04 -.113E-04 -.288E-04
   -.107E+01 0.461E+01 -.277E+01   0.103E+01 -.503E+01 0.301E+01   0.366E-01 0.273E+00 -.224E+00   -.730E-04 0.156E-04 -.358E-04
 -----------------------------------------------------------------------------------------------
   -.933E+00 0.595E+00 0.496E+01   -.359E-12 0.888E-13 -.296E-12   0.741E+00 -.843E+00 -.287E+01   -.449E-03 0.330E-03 0.802E-05


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37101      0.01904     -0.01903        -0.015528      0.033388     -0.088907
      8.06143      2.73306     -0.03280         0.022537     -0.009738      0.020067
      8.05871      0.02957      2.65831         0.149392     -0.003889     -0.022481
      0.01565      0.04624     10.72230        -0.018097      0.009628     -0.093060
      2.68617      2.71315     -0.00757         0.009025      0.005860     -0.083915
      5.37655      5.40418      0.00137        -0.001349     -0.025307     -0.069654
      8.06762      8.09513     10.72871        -0.044587     -0.017863     -0.092331
      2.69005      0.01786      2.66294        -0.060783      0.121746      0.094653
      5.43252      2.63164      2.58409         0.016585      0.207212      0.048920
      8.05388      5.40812      2.66013         0.035206     -0.059042      0.079766
      5.37158      0.03684      5.35175        -0.070558     -0.006524      0.081813
      8.03336      2.71869      5.34211         0.161292      0.083175      0.024945
      8.05123      0.04834      8.01751         0.015026      0.004703      0.159391
      0.00635      5.40977     -0.01179        -0.044380     -0.104619      0.014656
      2.70349      8.08852      0.00093         0.017471      0.045591     -0.029372
      0.00613      2.70706      2.65110         0.039740      0.072927      0.100218
      2.63190      5.44834      2.60736         0.005606     -0.045289      0.057066
      5.38617      8.06952      2.68261        -0.003001     -0.060964     -0.109086
     -0.01358      0.02161      5.33567         0.116511      0.042849      0.015244
      2.59019      2.61272      5.43197        -0.076951     -0.015956      0.040359
      5.47529      5.48336      5.45553         0.017689      0.021102     -0.074535
      8.07336      8.10919      5.34537         0.021457     -0.134821      0.039051
      2.69160      0.02229      8.05679        -0.037980     -0.005363      0.060991
      5.37501      2.70969      8.03556        -0.073511      0.008977     -0.066659
      8.07120      5.41720      8.06350         0.045759     -0.044291     -0.062717
      0.00803      8.08912      2.68558         0.027792     -0.000045     -0.020280
      0.00918      5.40713      5.36226        -0.040616     -0.059305     -0.003769
      2.69798      8.05974      5.37529        -0.120537      0.113583     -0.038624
     -0.01587      2.73547      8.04406         0.033805     -0.026027      0.028768
      2.67327      5.41874      8.05144         0.051120     -0.154444     -0.059558
      5.37208      8.10083      8.06133         0.014784      0.034930      0.103189
      0.01367      8.10143      8.03857        -0.029540     -0.012932      0.057228
      9.38881      4.07086      4.01059         0.016774     -0.043376      0.002268
      1.29189      6.78618      4.07351         0.051811     -0.004521     -0.120592
      1.32404      4.04690      6.74405         0.024133     -0.010180     -0.044924
      6.75340      6.76861      4.03727        -0.047493      0.008314     -0.006667
      9.39844      9.43000      3.99987        -0.056007      0.021520     -0.000723
      1.31970      1.31872      4.02138        -0.038239      0.064465      0.021674
      6.73839      4.07286      6.75315        -0.014345      0.084250     -0.074200
      9.41708      6.75676      6.69406         0.046386      0.017851      0.032747
      1.35845      9.41596      6.70420        -0.083745     -0.073674     -0.010286
      9.39057      4.08323      9.36315        -0.000225     -0.051155      0.118936
      1.35611      6.75839      9.36938         0.002933     -0.036540     -0.021261
      1.28006      4.01312      1.28312         0.033043      0.071801     -0.016386
      4.02923      9.40584      4.02912         0.044015     -0.007925     -0.028679
      6.77217      1.30959      4.02890        -0.018025     -0.019323      0.036653
      4.05444      6.74989      6.76692         0.050791     -0.007719     -0.080580
      6.70989      9.44094      6.69182        -0.019250      0.070707     -0.036423
      9.36806      1.38312      6.66279        -0.038079      0.087391      0.026445
      4.01835      4.05878      9.29773         0.033596     -0.001631     -0.056065
      6.71764      6.75395      9.39259         0.013975      0.008103      0.046260
      9.39806      9.44654      9.35814         0.008311     -0.049950      0.053543
      1.35615      1.39000      9.38494        -0.044503      0.023582      0.011383
      6.77652      4.08750      1.28346         0.038103      0.022906     -0.018752
      9.38980      6.74843      1.33907        -0.026844     -0.016238     -0.013801
      1.37150      9.44172      1.35046        -0.058589     -0.040997     -0.055114
      3.99385      1.34052      6.73861         0.060311      0.012287     -0.055244
      4.02553      9.42094      9.38396         0.063057     -0.038322      0.028411
      6.71035      1.38705      9.33059         0.032523      0.054153      0.056314
      4.08408      6.79720      1.30537        -0.060919      0.035534     -0.010029
      6.72401      9.39126      1.33125        -0.000795      0.056111      0.082402
      9.41892      1.39314      1.30481        -0.050350     -0.083922      0.024241
      3.99972      1.29312      1.27342        -0.055388      0.027015      0.028467
      6.76251      1.31871      1.25944         0.022895      0.024099      0.064489
      9.39815      4.06342      1.32881        -0.035879      0.049095     -0.028680
      9.40396      1.39295      3.97856        -0.065874     -0.086681      0.105910
      1.35026      1.36962      1.34443         0.014350     -0.036864     -0.026000
      4.02968      4.04690      1.31173        -0.008086      0.019025     -0.005949
      6.72533      6.73708      1.35038        -0.000530     -0.014143      0.007735
      9.42115      9.43277      1.30968        -0.089031      0.003381      0.092632
      3.98749      1.48462      4.06232         0.031157     -0.054720     -0.014556
      6.59545      4.08888      4.07865        -0.021599      0.034094     -0.086264
      9.38735      6.74575      4.01892         0.066664     -0.000936     -0.040378
      6.67972      1.39426      6.67773         0.013853     -0.001260     -0.072101
      9.39251      4.08179      6.69242         0.002191     -0.103512     -0.031562
      9.40060      1.38928      9.34556        -0.018478      0.040841      0.114516
      1.31845      6.77876      1.30198        -0.048945      0.058210     -0.030386
      4.05041      9.41417      1.34943        -0.031718     -0.025229      0.006717
      1.45829      3.99132      4.06991        -0.003791      0.071698     -0.066155
      4.07850      6.59673      4.09400         0.012257      0.092403     -0.059094
      6.70508      9.41112      4.01607         0.030394      0.063006     -0.031375
      1.30902      1.35749      6.71090        -0.007477     -0.024666      0.029634
      4.03429      4.03415      6.43133         0.029893      0.111677      0.010658
      6.74593      6.77391      6.72268        -0.038525     -0.011878      0.006965
      9.39678      9.44111      6.68077         0.023650     -0.054309      0.007773
      4.04460      1.37581      9.37321        -0.022820      0.013254      0.006162
      6.69648      4.06765      9.37617         0.062413     -0.038018      0.044183
      9.40457      6.76844      9.37786        -0.003837     -0.049858      0.062424
      1.35457      9.41712      4.02759        -0.011896     -0.071541     -0.032557
      1.37014      6.73167      6.71311        -0.027376     -0.008044     -0.027911
      4.02864      9.41092      6.70703         0.085679      0.000400     -0.053724
      1.34116      4.08061      9.37919        -0.005204     -0.001879      0.008154
      4.02807      6.73876      9.39617         0.001526     -0.019515      0.008034
      6.71932      9.44110      9.37407        -0.021474     -0.080988      0.019294
      1.34818      9.44524      9.39584        -0.004726     -0.096907     -0.019989
 -----------------------------------------------------------------------------------
    total drift:                               -0.017807     -0.290731     -0.035521


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.19989126 eV

  energy  without entropy=    -1021.19989126  energy(sigma->0) =    -1021.19989126

 d Force = 0.7382897E-01[ 0.183E-01, 0.129E+00]  d Energy = 0.7391740E-01-0.884E-04
 d Force =-0.6567474E+01[-0.765E+01,-0.548E+01]  d Ewald  =-0.6566458E+01-0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9660: real time      3.9678


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.073917  1 .order   -0.073829   -0.129374   -0.018284
  (g-gl).g = 0.116E+00      g.g   = 0.117E+00  gl.gl    = 0.204E+00
 g(Force)  = 0.117E+00   g(Stress)= 0.000E+00 ortho     = 0.157E-03
 gamma     =   0.56700
 trial     =   1.10368
 opt step  =   1.28533  (harmonic =   1.28533) maximal distance =0.03514161
 next E    = -1021.201307   (d E  =  -0.07533)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0275: real time      0.0615
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64499.62 KBytes
  max/ min on nodes  :       4810.12       3673.62

    ORTHCH:  cpu time      0.2132: real time      0.2132
     LOOP+:  cpu time    745.4335: real time    746.2286


--------------------------------------- Ionic step       26  -------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2667: real time      0.2667
    SETDIJ:  cpu time      3.7018: real time      3.7037
     EDDAV:  cpu time     25.8445: real time     25.8634
       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     29.8935: real time     29.9143

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2983954E-01  (-0.1892811E+00)
 number of electron     762.0000046 magnetization      -0.0000000
 augmentation part      -16.2505607 magnetization       0.0017287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.35160345
  -Hartree energ DENC   =    -10761.39580866
  -exchange      EXHF   =      2069.66807523
  -V(xc)+E(xc)   XCENC  =      1528.34543149
  PAW double counting   =     61021.81482477   -60413.95351621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.41041193
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.17005075 eV

  energy without entropy =    -1021.17005075  energy(sigma->0) =    -1021.17005075
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2954
    SETDIJ:  cpu time      3.7135: real time      3.7154
     EDDAV:  cpu time     27.3476: real time     27.3658
       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     31.4198: real time     31.4560

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.2951465E-01  (-0.1281728E-01)
 number of electron     762.0000044 magnetization      -0.0000000
 augmentation part      -16.2491169 magnetization       0.0017570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.35160345
  -Hartree energ DENC   =    -10761.31693408
  -exchange      EXHF   =      2069.66736908
  -V(xc)+E(xc)   XCENC  =      1528.34340712
  PAW double counting   =     61022.31629471   -60414.45423127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.51682550
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19956540 eV

  energy without entropy =    -1021.19956540  energy(sigma->0) =    -1021.19956540
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2944
    SETDIJ:  cpu time      3.7183: real time      3.7197
     EDDAV:  cpu time     27.7100: real time     27.7297
       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     31.7864: real time     31.8236

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.1936164E-02  (-0.1107613E-02)
 number of electron     762.0000044 magnetization      -0.0000000
 augmentation part      -16.2488962 magnetization       0.0019662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.35160345
  -Hartree energ DENC   =    -10761.40495093
  -exchange      EXHF   =      2069.68205427
  -V(xc)+E(xc)   XCENC  =      1528.34575546
  PAW double counting   =     61022.31695769   -60414.45669858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.44597402
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.20150156 eV

  energy without entropy =    -1021.20150156  energy(sigma->0) =    -1021.20150156
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2771: real time      0.2950
    SETDIJ:  cpu time      3.7116: real time      3.7129
     EDDAV:  cpu time     28.0538: real time     28.0737
       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     32.1218: real time     32.1609

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) : 0.8461982E-04  (-0.2334323E-03)
 number of electron     762.0000043 magnetization      -0.0000000
 augmentation part      -16.2491978 magnetization       0.0021525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.35160345
  -Hartree energ DENC   =    -10761.46958037
  -exchange      EXHF   =      2069.68097532
  -V(xc)+E(xc)   XCENC  =      1528.34726715
  PAW double counting   =     61022.23656334   -60414.37760943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.38038750
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.20141694 eV

  energy without entropy =    -1021.20141694  energy(sigma->0) =    -1021.20141694
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2958
    SETDIJ:  cpu time      3.7153: real time      3.7168
     EDDAV:  cpu time     27.9299: real time     27.9505
       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     32.0038: real time     32.0417

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.2100977E-04  (-0.8690544E-04)
 number of electron     762.0000043 magnetization      -0.0000000
 augmentation part      -16.2493839 magnetization       0.0022330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.35160345
  -Hartree energ DENC   =    -10761.48596214
  -exchange      EXHF   =      2069.67740110
  -V(xc)+E(xc)   XCENC  =      1528.34725998
  PAW double counting   =     61022.17470964   -60414.31627729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.35992379
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.20143795 eV

  energy without entropy =    -1021.20143795  energy(sigma->0) =    -1021.20143795
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2961
    SETDIJ:  cpu time      3.7115: real time      3.7128
     EDDAV:  cpu time     28.2193: real time     28.2390
       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     32.3054: real time     32.3274

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.9185449E-05  (-0.3308815E-04)
 number of electron     762.0000043 magnetization      -0.0000000
 augmentation part      -16.2494200 magnetization       0.0022822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.35160345
  -Hartree energ DENC   =    -10761.49189703
  -exchange      EXHF   =      2069.67774891
  -V(xc)+E(xc)   XCENC  =      1528.34731530
  PAW double counting   =     61022.12371141   -60414.26538521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.35429507
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.20144714 eV

  energy without entropy =    -1021.20144714  energy(sigma->0) =    -1021.20144714
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2946
    SETDIJ:  cpu time      3.7137: real time      3.7156
     EDDAV:  cpu time     28.2178: real time     28.2352
       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     32.2914: real time     32.3247

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.9261359E-05  (-0.1270967E-04)
 number of electron     762.0000043 magnetization      -0.0000000
 augmentation part      -16.2493826 magnetization       0.0023048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.35160345
  -Hartree energ DENC   =    -10761.49191670
  -exchange      EXHF   =      2069.67675187
  -V(xc)+E(xc)   XCENC  =      1528.34711437
  PAW double counting   =     61022.07147788   -60414.21317116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.35306721
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.20145640 eV

  energy without entropy =    -1021.20145640  energy(sigma->0) =    -1021.20145640
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2954
    SETDIJ:  cpu time      3.7130: real time      3.7150
     EDDAV:  cpu time     28.0002: real time     28.0211
       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     32.0703: real time     32.1100

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.3792505E-05  (-0.5232423E-05)
 number of electron     762.0000042 magnetization      -0.0000000
 augmentation part      -16.2493545 magnetization       0.0023392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.35160345
  -Hartree energ DENC   =    -10761.49281007
  -exchange      EXHF   =      2069.67728872
  -V(xc)+E(xc)   XCENC  =      1528.34717913
  PAW double counting   =     61022.03732022   -60414.17905716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.35273559
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.20146019 eV

  energy without entropy =    -1021.20146019  energy(sigma->0) =    -1021.20146019
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2952
    SETDIJ:  cpu time      3.7066: real time      3.7079
     EDDAV:  cpu time     26.6652: real time     26.6830
       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     30.7298: real time     30.7664

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.2285175E-05  (-0.2304177E-05)
 number of electron     762.0000042 magnetization      -0.0000000
 augmentation part      -16.2493745 magnetization       0.0023717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.35160345
  -Hartree energ DENC   =    -10761.49149448
  -exchange      EXHF   =      2069.67676814
  -V(xc)+E(xc)   XCENC  =      1528.34711611
  PAW double counting   =     61022.00710373   -60414.14892018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.35339035
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.20146248 eV

  energy without entropy =    -1021.20146248  energy(sigma->0) =    -1021.20146248
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2940
    SETDIJ:  cpu time      3.7130: real time      3.7148
     EDDAV:  cpu time     26.4787: real time     26.4958
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5484: real time     30.5838

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) :-0.1423099E-05  (-0.1257625E-05)
 number of electron     762.0000042 magnetization      -0.0000000
 augmentation part      -16.2493601 magnetization       0.0024002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.35160345
  -Hartree energ DENC   =    -10761.49041835
  -exchange      EXHF   =      2069.67688534
  -V(xc)+E(xc)   XCENC  =      1528.34710165
  PAW double counting   =     61021.99072055   -60414.13255195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.35455568
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.20146390 eV

  energy without entropy =    -1021.20146390  energy(sigma->0) =    -1021.20146390
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2964: real time      0.2965
    SETDIJ:  cpu time      3.7153: real time      3.7171
     EDDAV:  cpu time     25.3918: real time     25.4084
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.4046: real time     29.4232

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.9567361E-06  (-0.6278076E-06)
 number of electron     762.0000042 magnetization      -0.0000000
 augmentation part      -16.2493601 magnetization       0.0024002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.35160345
  -Hartree energ DENC   =    -10761.49008282
  -exchange      EXHF   =      2069.67693883
  -V(xc)+E(xc)   XCENC  =      1528.34711501
  PAW double counting   =     61021.97621066   -60414.11806735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.35493373
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.20146486 eV

  energy without entropy =    -1021.20146486  energy(sigma->0) =    -1021.20146486
  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 -73.5853       2 -73.6181       3 -73.6633       4 -73.6453       5 -73.6345
       6 -73.6466       7 -73.6735       8 -73.6463       9 -69.8288      10 -73.6532
      11 -73.7776      12 -73.7521      13 -73.6610      14 -73.6045      15 -73.6094
      16 -73.6192      17 -69.8324      18 -73.6782      19 -73.6384      20 -73.5107
      21 -73.5447      22 -73.6554      23 -73.6307      24 -73.6879      25 -73.6540
      26 -73.6304      27 -73.7083      28 -73.7434      29 -73.6510      30 -73.6877
      31 -73.6754      32 -73.6795      33 -61.2433      34 -61.1839      35 -61.2835
      36 -61.3031      37 -61.4094      38 -61.2619      39 -61.3233      40 -61.2229
      41 -61.2416      42 -61.3651      43 -61.2477      44 -61.1314      45 -61.3303
      46 -61.2360      47 -61.3592      48 -61.2800      49 -61.2464      50 -61.2539
      51 -61.2623      52 -61.1959      53 -61.2244      54 -61.1416      55 -61.2429
      56 -61.2384      57 -61.3158      58 -61.3527      59 -61.2159      60 -61.1572
      61 -61.2622      62 -61.2372      63 -61.1491      64 -61.3319      65 -61.1661
      66 -61.2144      67 -61.2433      68 -61.0083      69 -61.2512      70 -61.2966
      71 -61.1675      72 -61.1543      73 -61.2059      74 -61.3422      75 -61.2228
      76 -61.2669      77 -61.3076      78 -61.2043      79 -61.1185      80 -61.1673
      81 -61.2823      82 -61.4433      83 -61.2383      84 -61.4933      85 -61.3354
      86 -61.1861      87 -61.2078      88 -61.2992      89 -61.1928      90 -61.3330
      91 -61.2637      92 -61.1892      93 -61.2184      94 -61.2863      95 -61.2783



 E-fermi :   7.9465     XC(G=0):  -9.3666     alpha+bet :-16.8580

 Fermi energy:         7.9464927084

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5291      1.00000
      2     -30.4017      1.00000
      3     -30.3905      1.00000
      4     -30.3767      1.00000
      5     -30.3712      1.00000
      6     -30.3668      1.00000
      7     -30.3382      1.00000
      8     -30.3253      1.00000
      9     -30.3120      1.00000
     10     -30.3059      1.00000
     11     -30.3006      1.00000
     12     -30.2977      1.00000
     13     -30.2895      1.00000
     14     -30.2875      1.00000
     15     -30.2845      1.00000
     16     -30.2779      1.00000
     17     -30.2730      1.00000
     18     -30.2675      1.00000
     19     -30.2630      1.00000
     20     -30.2508      1.00000
     21     -30.2496      1.00000
     22     -30.2235      1.00000
     23     -30.2117      1.00000
     24     -30.2079      1.00000
     25     -30.2040      1.00000
     26     -30.1994      1.00000
     27     -30.1931      1.00000
     28     -30.1814      1.00000
     29     -30.1762      1.00000
     30     -30.1664      1.00000
     31     -28.3555      1.00000
     32     -27.9274      1.00000
     33     -16.1044      1.00000
     34     -16.0460      1.00000
     35     -16.0390      1.00000
     36     -15.7724      1.00000
     37     -15.6980      1.00000
     38     -15.6863      1.00000
     39     -15.6792      1.00000
     40     -15.4048      1.00000
     41     -15.3167      1.00000
     42     -15.3024      1.00000
     43     -15.2950      1.00000
     44     -15.2725      1.00000
     45     -15.2621      1.00000
     46     -15.2412      1.00000
     47     -15.2260      1.00000
     48     -15.2245      1.00000
     49     -15.2047      1.00000
     50     -15.1822      1.00000
     51     -15.1742      1.00000
     52     -15.1695      1.00000
     53     -15.1577      1.00000
     54     -15.1521      1.00000
     55     -15.1453      1.00000
     56     -15.1418      1.00000
     57     -15.1348      1.00000
     58     -15.1246      1.00000
     59     -15.1158      1.00000
     60     -15.1069      1.00000
     61     -15.1048      1.00000
     62     -15.0926      1.00000
     63     -15.0737      1.00000
     64     -15.0303      1.00000
     65     -15.0093      1.00000
     66     -14.9201      1.00000
     67     -14.8879      1.00000
     68     -14.8623      1.00000
     69     -14.5839      1.00000
     70     -14.4587      1.00000
     71     -14.4438      1.00000
     72     -14.4300      1.00000
     73     -14.3719      1.00000
     74     -14.3548      1.00000
     75     -14.3470      1.00000
     76     -14.3299      1.00000
     77     -14.2714      1.00000
     78     -14.2649      1.00000
     79     -14.2475      1.00000
     80     -14.2191      1.00000
     81     -13.8519      1.00000
     82     -13.2808      1.00000
     83     -13.1867      1.00000
     84     -13.1725      1.00000
     85     -13.1605      1.00000
     86     -13.1560      1.00000
     87     -13.1196      1.00000
     88     -13.1177      1.00000
     89     -12.9907      1.00000
     90     -12.7833      1.00000
     91     -12.7792      1.00000
     92     -12.7734      1.00000
     93     -12.7416      1.00000
     94     -12.7299      1.00000
     95     -12.3477      1.00000
     96     -12.0696      1.00000
     97     -12.0512      1.00000
     98     -12.0474      1.00000
     99     -12.0444      1.00000
    100     -12.0370      1.00000
    101     -12.0273      1.00000
    102     -12.0022      1.00000
    103     -11.9779      1.00000
    104     -11.9596      1.00000
    105     -11.9429      1.00000
    106     -11.8900      1.00000
    107     -11.8830      1.00000
    108     -11.7079      1.00000
    109     -11.7005      1.00000
    110     -11.6980      1.00000
    111     -11.6897      1.00000
    112     -11.6781      1.00000
    113     -11.6663      1.00000
    114     -11.6607      1.00000
    115     -11.6599      1.00000
    116     -11.6565      1.00000
    117     -11.6481      1.00000
    118     -11.6386      1.00000
    119     -11.6198      1.00000
    120     -11.6161      1.00000
    121     -11.6130      1.00000
    122     -11.6121      1.00000
    123     -11.6065      1.00000
    124     -11.6059      1.00000
    125     -11.6018      1.00000
    126     -11.5998      1.00000
    127     -11.5968      1.00000
    128     -11.5907      1.00000
    129     -11.5863      1.00000
    130     -11.5806      1.00000
    131     -11.5750      1.00000
    132     -11.5690      1.00000
    133     -11.5628      1.00000
    134     -11.3936      1.00000
    135     -11.3840      1.00000
    136     -11.3452      1.00000
    137     -11.3232      1.00000
    138     -11.0362      1.00000
    139     -11.0038      1.00000
    140     -10.9319      1.00000
    141     -10.9243      1.00000
    142     -10.6916      1.00000
    143     -10.3898      1.00000
    144     -10.0866      1.00000
    145     -10.0694      1.00000
    146     -10.0562      1.00000
    147     -10.0322      1.00000
    148     -10.0130      1.00000
    149      -9.9837      1.00000
    150      -9.9522      1.00000
    151      -9.9357      1.00000
    152      -9.9285      1.00000
    153      -9.9129      1.00000
    154      -9.8437      1.00000
    155      -9.6424      1.00000
    156      -9.5999      1.00000
    157      -9.5768      1.00000
    158      -9.5568      1.00000
    159      -9.5508      1.00000
    160      -9.5125      1.00000
    161      -9.5086      1.00000
    162      -9.5035      1.00000
    163      -9.4917      1.00000
    164      -9.4480      1.00000
    165      -9.4373      1.00000
    166      -9.4276      1.00000
    167      -9.4168      1.00000
    168      -9.3722      1.00000
    169      -9.3692      1.00000
    170      -9.3466      1.00000
    171      -9.2958      1.00000
    172      -9.2858      1.00000
    173      -9.2841      1.00000
    174      -9.2440      1.00000
    175      -9.2405      1.00000
    176      -9.2241      1.00000
    177      -9.2060      1.00000
    178      -9.1636      1.00000
    179      -9.0169      1.00000
    180      -9.0096      1.00000
    181      -9.0050      1.00000
    182      -8.8708      1.00000
    183      -8.8664      1.00000
    184      -8.7927      1.00000
    185      -8.6092      1.00000
    186      -8.4279      1.00000
    187      -8.4118      1.00000
    188      -8.4059      1.00000
    189      -7.7799      1.00000
    190      -7.6757      1.00000
    191      -7.6693      1.00000
    192       0.2619      1.00000
    193       0.2637      1.00000
    194       0.2680      1.00000
    195       0.2697      1.00000
    196       0.2750      1.00000
    197       0.2853      1.00000
    198       1.1716      1.00000
    199       1.1875      1.00000
    200       1.1909      1.00000
    201       1.2027      1.00000
    202       1.2179      1.00000
    203       1.2400      1.00000
    204       1.2484      1.00000
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    206       1.2590      1.00000
    207       1.2615      1.00000
    208       1.2915      1.00000
    209       1.3182      1.00000
    210       1.3272      1.00000
    211       1.3314      1.00000
    212       1.3421      1.00000
    213       1.3427      1.00000
    214       1.3483      1.00000
    215       1.3597      1.00000
    216       1.3701      1.00000
    217       1.3736      1.00000
    218       1.3950      1.00000
    219       1.4086      1.00000
    220       1.4201      1.00000
    221       1.4594      1.00000
    222       1.4675      1.00000
    223       1.4744      1.00000
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    225       1.5936      1.00000
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    238       1.7181      1.00000
    239       1.7226      1.00000
    240       1.7287      1.00000
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    242       1.7412      1.00000
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    244       1.7911      1.00000
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    255       2.0272      1.00000
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    300       3.2788      1.00000
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    333       3.7961      1.00000
    334       3.8023      1.00000
    335       3.8383      1.00000
    336       3.8480      1.00000
    337       3.8533      1.00000
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    339       3.8727      1.00000
    340       3.8811      1.00000
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    349       3.9591      1.00000
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    355       4.1050      1.00000
    356       4.1093      1.00000
    357       4.3164      1.00000
    358       4.3624      1.00000
    359       4.3890      1.00000
    360       4.4047      1.00000
    361       4.4078      1.00000
    362       4.4219      1.00000
    363       4.4479      1.00000
    364       4.4530      1.00000
    365       4.4645      1.00000
    366       4.4662      1.00000
    367       4.4697      1.00000
    368       4.4807      1.00000
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    381       7.7170      1.00000
    382       8.4634      0.00000
    383       8.4669      0.00000
    384       8.4836      0.00000
    385       8.4954      0.00000
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    387       8.5662      0.00000
    388       8.5695      0.00000
    389       8.5724      0.00000
    390       8.5744      0.00000
    391       8.5935      0.00000
    392       8.6224      0.00000
    393       8.6249      0.00000
    394       8.6368      0.00000
    395       8.6377      0.00000
    396       8.6428      0.00000
    397       8.6469      0.00000
    398       8.6523      0.00000
    399       8.6536      0.00000
    400       8.6572      0.00000
    401       8.6592      0.00000
    402       8.6640      0.00000
    403       8.6722      0.00000
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    416       8.7696      0.00000
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    418       8.7723      0.00000
    419       8.7759      0.00000
    420       8.7791      0.00000
    421       8.7801      0.00000
    422       8.7849      0.00000
    423       8.7863      0.00000
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    425       8.7922      0.00000
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    428       8.7956      0.00000
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    450       8.9055      0.00000
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    452       8.9300      0.00000
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    454       8.9483      0.00000
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    463       8.9898      0.00000
    464       8.9933      0.00000
 Fermi energy:         7.9464927084

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5289      1.00000
      2     -30.4012      1.00000
      3     -30.3902      1.00000
      4     -30.3761      1.00000
      5     -30.3713      1.00000
      6     -30.3668      1.00000
      7     -30.3382      1.00000
      8     -30.3252      1.00000
      9     -30.3120      1.00000
     10     -30.3058      1.00000
     11     -30.3005      1.00000
     12     -30.2954      1.00000
     13     -30.2902      1.00000
     14     -30.2873      1.00000
     15     -30.2844      1.00000
     16     -30.2778      1.00000
     17     -30.2730      1.00000
     18     -30.2673      1.00000
     19     -30.2650      1.00000
     20     -30.2509      1.00000
     21     -30.2495      1.00000
     22     -30.2233      1.00000
     23     -30.2116      1.00000
     24     -30.2081      1.00000
     25     -30.2046      1.00000
     26     -30.1969      1.00000
     27     -30.1948      1.00000
     28     -30.1815      1.00000
     29     -30.1768      1.00000
     30     -30.1657      1.00000
     31     -28.3562      1.00000
     32     -27.9280      1.00000
     33     -16.1044      1.00000
     34     -16.0460      1.00000
     35     -16.0390      1.00000
     36     -15.7724      1.00000
     37     -15.6982      1.00000
     38     -15.6861      1.00000
     39     -15.6792      1.00000
     40     -15.4048      1.00000
     41     -15.3165      1.00000
     42     -15.3022      1.00000
     43     -15.2949      1.00000
     44     -15.2727      1.00000
     45     -15.2619      1.00000
     46     -15.2412      1.00000
     47     -15.2261      1.00000
     48     -15.2247      1.00000
     49     -15.2048      1.00000
     50     -15.1822      1.00000
     51     -15.1744      1.00000
     52     -15.1694      1.00000
     53     -15.1578      1.00000
     54     -15.1521      1.00000
     55     -15.1452      1.00000
     56     -15.1414      1.00000
     57     -15.1346      1.00000
     58     -15.1247      1.00000
     59     -15.1159      1.00000
     60     -15.1068      1.00000
     61     -15.1049      1.00000
     62     -15.0928      1.00000
     63     -15.0734      1.00000
     64     -15.0297      1.00000
     65     -15.0098      1.00000
     66     -14.9181      1.00000
     67     -14.8893      1.00000
     68     -14.8632      1.00000
     69     -14.5840      1.00000
     70     -14.4587      1.00000
     71     -14.4436      1.00000
     72     -14.4307      1.00000
     73     -14.3720      1.00000
     74     -14.3550      1.00000
     75     -14.3466      1.00000
     76     -14.3293      1.00000
     77     -14.2684      1.00000
     78     -14.2667      1.00000
     79     -14.2506      1.00000
     80     -14.2186      1.00000
     81     -13.8522      1.00000
     82     -13.2809      1.00000
     83     -13.1868      1.00000
     84     -13.1726      1.00000
     85     -13.1605      1.00000
     86     -13.1561      1.00000
     87     -13.1196      1.00000
     88     -13.1179      1.00000
     89     -12.9908      1.00000
     90     -12.7855      1.00000
     91     -12.7771      1.00000
     92     -12.7731      1.00000
     93     -12.7419      1.00000
     94     -12.7299      1.00000
     95     -12.3477      1.00000
     96     -12.0695      1.00000
     97     -12.0514      1.00000
     98     -12.0482      1.00000
     99     -12.0428      1.00000
    100     -12.0360      1.00000
    101     -12.0283      1.00000
    102     -12.0023      1.00000
    103     -11.9771      1.00000
    104     -11.9594      1.00000
    105     -11.9435      1.00000
    106     -11.8887      1.00000
    107     -11.8841      1.00000
    108     -11.7078      1.00000
    109     -11.7003      1.00000
    110     -11.6983      1.00000
    111     -11.6893      1.00000
    112     -11.6778      1.00000
    113     -11.6664      1.00000
    114     -11.6607      1.00000
    115     -11.6594      1.00000
    116     -11.6568      1.00000
    117     -11.6480      1.00000
    118     -11.6387      1.00000
    119     -11.6197      1.00000
    120     -11.6163      1.00000
    121     -11.6130      1.00000
    122     -11.6120      1.00000
    123     -11.6065      1.00000
    124     -11.6054      1.00000
    125     -11.6013      1.00000
    126     -11.5994      1.00000
    127     -11.5964      1.00000
    128     -11.5909      1.00000
    129     -11.5866      1.00000
    130     -11.5810      1.00000
    131     -11.5757      1.00000
    132     -11.5685      1.00000
    133     -11.5630      1.00000
    134     -11.3934      1.00000
    135     -11.3844      1.00000
    136     -11.3483      1.00000
    137     -11.3193      1.00000
    138     -11.0319      1.00000
    139     -11.0010      1.00000
    140     -10.9389      1.00000
    141     -10.9253      1.00000
    142     -10.6959      1.00000
    143     -10.3860      1.00000
    144     -10.0867      1.00000
    145     -10.0694      1.00000
    146     -10.0563      1.00000
    147     -10.0322      1.00000
    148     -10.0115      1.00000
    149      -9.9821      1.00000
    150      -9.9505      1.00000
    151      -9.9355      1.00000
    152      -9.9300      1.00000
    153      -9.9133      1.00000
    154      -9.8405      1.00000
    155      -9.6469      1.00000
    156      -9.6005      1.00000
    157      -9.5773      1.00000
    158      -9.5570      1.00000
    159      -9.5526      1.00000
    160      -9.5124      1.00000
    161      -9.5093      1.00000
    162      -9.5045      1.00000
    163      -9.4917      1.00000
    164      -9.4446      1.00000
    165      -9.4347      1.00000
    166      -9.4294      1.00000
    167      -9.4222      1.00000
    168      -9.3717      1.00000
    169      -9.3687      1.00000
    170      -9.3466      1.00000
    171      -9.2950      1.00000
    172      -9.2847      1.00000
    173      -9.2836      1.00000
    174      -9.2437      1.00000
    175      -9.2401      1.00000
    176      -9.2255      1.00000
    177      -9.2058      1.00000
    178      -9.1632      1.00000
    179      -9.0242      1.00000
    180      -9.0125      1.00000
    181      -9.0081      1.00000
    182      -8.8662      1.00000
    183      -8.8557      1.00000
    184      -8.7918      1.00000
    185      -8.6124      1.00000
    186      -8.4279      1.00000
    187      -8.4122      1.00000
    188      -8.4065      1.00000
    189      -7.7808      1.00000
    190      -7.6756      1.00000
    191      -7.6692      1.00000
    192       0.2616      1.00000
    193       0.2640      1.00000
    194       0.2678      1.00000
    195       0.2696      1.00000
    196       0.2751      1.00000
    197       0.2853      1.00000
    198       1.1715      1.00000
    199       1.1875      1.00000
    200       1.1909      1.00000
    201       1.2021      1.00000
    202       1.2182      1.00000
    203       1.2399      1.00000
    204       1.2486      1.00000
    205       1.2545      1.00000
    206       1.2590      1.00000
    207       1.2615      1.00000
    208       1.2914      1.00000
    209       1.3182      1.00000
    210       1.3273      1.00000
    211       1.3315      1.00000
    212       1.3420      1.00000
    213       1.3426      1.00000
    214       1.3481      1.00000
    215       1.3598      1.00000
    216       1.3700      1.00000
    217       1.3734      1.00000
    218       1.3949      1.00000
    219       1.4079      1.00000
    220       1.4205      1.00000
    221       1.4597      1.00000
    222       1.4670      1.00000
    223       1.4744      1.00000
    224       1.5876      1.00000
    225       1.5940      1.00000
    226       1.5983      1.00000
    227       1.6236      1.00000
    228       1.6306      1.00000
    229       1.6311      1.00000
    230       1.6408      1.00000
    231       1.6477      1.00000
    232       1.6688      1.00000
    233       1.6780      1.00000
    234       1.6800      1.00000
    235       1.6854      1.00000
    236       1.6937      1.00000
    237       1.7008      1.00000
    238       1.7179      1.00000
    239       1.7227      1.00000
    240       1.7288      1.00000
    241       1.7335      1.00000
    242       1.7411      1.00000
    243       1.7498      1.00000
    244       1.7910      1.00000
    245       1.8170      1.00000
    246       1.8209      1.00000
    247       1.8606      1.00000
    248       1.8657      1.00000
    249       1.8976      1.00000
    250       1.9120      1.00000
    251       1.9787      1.00000
    252       1.9826      1.00000
    253       2.0139      1.00000
    254       2.0214      1.00000
    255       2.0271      1.00000
    256       2.0376      1.00000
    257       2.0948      1.00000
    258       2.1045      1.00000
    259       2.1352      1.00000
    260       2.1574      1.00000
    261       2.1871      1.00000
    262       2.1900      1.00000
    263       2.2406      1.00000
    264       2.2497      1.00000
    265       2.2564      1.00000
    266       2.4852      1.00000
    267       2.4983      1.00000
    268       2.5018      1.00000
    269       2.5140      1.00000
    270       2.5185      1.00000
    271       2.5242      1.00000
    272       2.5421      1.00000
    273       2.5520      1.00000
    274       2.5688      1.00000
    275       2.6698      1.00000
    276       2.6852      1.00000
    277       2.6946      1.00000
    278       2.8773      1.00000
    279       2.9609      1.00000
    280       2.9707      1.00000
    281       2.9743      1.00000
    282       3.0066      1.00000
    283       3.0212      1.00000
    284       3.0355      1.00000
    285       3.0434      1.00000
    286       3.0726      1.00000
    287       3.0941      1.00000
    288       3.1197      1.00000
    289       3.1332      1.00000
    290       3.1371      1.00000
    291       3.1552      1.00000
    292       3.1864      1.00000
    293       3.1976      1.00000
    294       3.2043      1.00000
    295       3.2232      1.00000
    296       3.2352      1.00000
    297       3.2436      1.00000
    298       3.2707      1.00000
    299       3.2751      1.00000
    300       3.2784      1.00000
    301       3.2948      1.00000
    302       3.3081      1.00000
    303       3.3116      1.00000
    304       3.3213      1.00000
    305       3.3262      1.00000
    306       3.3358      1.00000
    307       3.3429      1.00000
    308       3.3565      1.00000
    309       3.3708      1.00000
    310       3.3744      1.00000
    311       3.3813      1.00000
    312       3.4018      1.00000
    313       3.4459      1.00000
    314       3.4542      1.00000
    315       3.4570      1.00000
    316       3.4641      1.00000
    317       3.4744      1.00000
    318       3.5211      1.00000
    319       3.5231      1.00000
    320       3.5312      1.00000
    321       3.5534      1.00000
    322       3.5823      1.00000
    323       3.5968      1.00000
    324       3.6086      1.00000
    325       3.6219      1.00000
    326       3.6310      1.00000
    327       3.6792      1.00000
    328       3.7178      1.00000
    329       3.7218      1.00000
    330       3.7296      1.00000
    331       3.7467      1.00000
    332       3.7811      1.00000
    333       3.7963      1.00000
    334       3.8024      1.00000
    335       3.8370      1.00000
    336       3.8501      1.00000
    337       3.8521      1.00000
    338       3.8706      1.00000
    339       3.8726      1.00000
    340       3.8808      1.00000
    341       3.8870      1.00000
    342       3.9047      1.00000
    343       3.9060      1.00000
    344       3.9102      1.00000
    345       3.9136      1.00000
    346       3.9175      1.00000
    347       3.9321      1.00000
    348       3.9443      1.00000
    349       3.9591      1.00000
    350       3.9784      1.00000
    351       4.0009      1.00000
    352       4.0026      1.00000
    353       4.0259      1.00000
    354       4.0957      1.00000
    355       4.1042      1.00000
    356       4.1103      1.00000
    357       4.3166      1.00000
    358       4.3628      1.00000
    359       4.3885      1.00000
    360       4.4045      1.00000
    361       4.4080      1.00000
    362       4.4225      1.00000
    363       4.4479      1.00000
    364       4.4525      1.00000
    365       4.4637      1.00000
    366       4.4669      1.00000
    367       4.4696      1.00000
    368       4.4809      1.00000
    369       4.6438      1.00000
    370       4.6497      1.00000
    371       4.6598      1.00000
    372       4.7063      1.00000
    373       4.7188      1.00000
    374       4.7273      1.00000
    375       4.7301      1.00000
    376       4.7418      1.00000
    377       4.7661      1.00000
    378       4.7737      1.00000
    379       4.7801      1.00000
    380       4.7921      1.00000
    381       7.7049      1.00000
    382       8.4643      0.00000
    383       8.4674      0.00000
    384       8.4828      0.00000
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    386       8.5493      0.00000
    387       8.5656      0.00000
    388       8.5698      0.00000
    389       8.5753      0.00000
    390       8.5757      0.00000
    391       8.5945      0.00000
    392       8.6224      0.00000
    393       8.6258      0.00000
    394       8.6365      0.00000
    395       8.6376      0.00000
    396       8.6428      0.00000
    397       8.6466      0.00000
    398       8.6539      0.00000
    399       8.6549      0.00000
    400       8.6560      0.00000
    401       8.6591      0.00000
    402       8.6644      0.00000
    403       8.6723      0.00000
    404       8.6799      0.00000
    405       8.6829      0.00000
    406       8.6889      0.00000
    407       8.7017      0.00000
    408       8.7031      0.00000
    409       8.7149      0.00000
    410       8.7211      0.00000
    411       8.7375      0.00000
    412       8.7395      0.00000
    413       8.7568      0.00000
    414       8.7634      0.00000
    415       8.7689      0.00000
    416       8.7695      0.00000
    417       8.7716      0.00000
    418       8.7735      0.00000
    419       8.7756      0.00000
    420       8.7797      0.00000
    421       8.7807      0.00000
    422       8.7846      0.00000
    423       8.7856      0.00000
    424       8.7882      0.00000
    425       8.7919      0.00000
    426       8.7934      0.00000
    427       8.7948      0.00000
    428       8.7957      0.00000
    429       8.7989      0.00000
    430       8.8068      0.00000
    431       8.8119      0.00000
    432       8.8168      0.00000
    433       8.8177      0.00000
    434       8.8226      0.00000
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    436       8.8334      0.00000
    437       8.8373      0.00000
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    440       8.8568      0.00000
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    455       8.9507      0.00000
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    457       8.9694      0.00000
    458       8.9704      0.00000
    459       8.9720      0.00000
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    464       8.9931      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
 21.747 -16.321  -0.008  -0.009   0.011   0.005   0.006  -0.007
-16.321   8.068   0.004   0.004  -0.006  -0.003  -0.003   0.004
 -0.008   0.004  10.580   0.005  -0.002  -5.312  -0.004   0.003
 -0.009   0.004   0.005  10.581  -0.001  -0.004  -5.312   0.002
  0.011  -0.006  -0.002  -0.001  10.582   0.003   0.002  -5.314
  0.005  -0.003  -5.312  -0.004   0.003  14.045   0.004  -0.002
  0.006  -0.003  -0.004  -5.312   0.002   0.004  14.045  -0.002
 -0.007   0.004   0.003   0.002  -5.314  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.003  -0.001  -0.003  -0.002   0.000   0.002   0.001  -0.000
 -0.000  -0.000   0.001  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.002
 -0.006   0.003   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.004   0.001  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.005   0.000   0.003  -0.003
 -0.001   0.000  -0.004   0.000  -0.006   0.003   0.000   0.003
 -0.000   0.000   0.013   0.001  -0.001  -0.004  -0.000  -0.000
 -0.001   0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.002
 -0.000   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   0.000  -0.001   0.005  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.002  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.000   0.000   0.003
 -0.000   0.000   0.013   0.001  -0.001  -0.004  -0.000  -0.000
 -0.001   0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.002
 -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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.010   0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.742 -16.317  -0.008  -0.009   0.011   0.005   0.006  -0.007
-16.317   8.065   0.004   0.004  -0.006  -0.003  -0.004   0.004
 -0.008   0.004  10.577   0.005  -0.002  -5.309  -0.004   0.002
 -0.009   0.004   0.005  10.578  -0.001  -0.004  -5.310   0.002
  0.011  -0.006  -0.002  -0.001  10.577   0.002   0.002  -5.311
  0.005  -0.003  -5.309  -0.004   0.002  14.043   0.003  -0.002
  0.006  -0.004  -0.004  -5.310   0.002   0.003  14.043  -0.002
 -0.007   0.004   0.002   0.002  -5.311  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.003  -0.001  -0.003  -0.002   0.000   0.001   0.001  -0.000
  0.000  -0.000   0.001  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.002
 -0.006   0.002   0.005   0.005  -0.000  -0.003  -0.003   0.000
 -0.000   0.000  -0.003   0.006   0.004   0.001  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.005   0.000   0.004  -0.003
 -0.001  -0.000  -0.004   0.000  -0.006   0.003   0.000   0.003
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.001  -0.000
 -0.001   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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   0.003   0.001  -0.000  -0.002  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.001  -0.000
 -0.001   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.008  -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   0.000  -0.001
  0.000   0.000   0.003   0.001  -0.000  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.944  -0.007  -0.008   0.010   0.002   0.003  -0.003  -0.014   0.038  -0.002  -0.007   0.007  -0.002   0.008  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.001   0.000   0.005  -0.003   0.003  -0.003  -0.001  -0.000   0.000   0.000
 -0.001  -0.008   0.001   2.060  -0.000  -0.001  -0.082   0.000  -0.003  -0.001   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000  -0.000   2.061   0.000   0.000  -0.083  -0.006  -0.003  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003   0.002  -0.001   0.002   0.000  -0.000   0.000  -0.000
 -0.000   0.003  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.002   0.001  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.019   0.003   0.002   0.000   0.004  -0.000   0.000   0.000  -0.000
  0.000  -0.014   0.005  -0.003  -0.006  -0.003   0.002   0.003   0.771  -0.003   0.002   0.046  -0.002   0.152  -0.000   0.000
  0.000   0.038  -0.003  -0.001  -0.003   0.002   0.001   0.002  -0.003   0.765  -0.005  -0.012   0.009  -0.000   0.150  -0.001
  0.000  -0.002   0.003   0.001  -0.001  -0.001  -0.000   0.000   0.002  -0.005   0.266  -0.006  -0.003   0.000  -0.001   0.048
  0.000  -0.007  -0.003   0.006  -0.008   0.002  -0.003   0.004   0.046  -0.012  -0.006   0.773  -0.002   0.010  -0.002  -0.001
 -0.001   0.007  -0.001  -0.003   0.002   0.000   0.001  -0.000  -0.002   0.009  -0.003  -0.002   0.269  -0.000   0.002  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.152  -0.000   0.000   0.010  -0.000   0.032  -0.000   0.000
  0.001   0.008   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.150  -0.001  -0.002   0.002  -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  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.010  -0.002  -0.001   0.152  -0.000   0.002  -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  -0.000   0.048  -0.000   0.000  -0.000
  0.004  -0.055   0.265   0.022  -0.010  -0.166  -0.019   0.006   0.037  -0.062   0.024  -0.026  -0.033   0.007  -0.012   0.004
  0.001  -0.059  -0.000  -0.007   0.034   0.000   0.008  -0.040  -0.109   0.095  -0.002  -0.062   0.000  -0.023   0.019  -0.000
 -0.004  -0.000   0.187  -0.005   0.002  -0.124  -0.007   0.001   0.028  -0.010  -0.006  -0.023  -0.003   0.005  -0.001  -0.001
 -0.001   0.072  -0.014  -0.320  -0.002   0.019   0.205   0.001   0.032   0.038  -0.029  -0.045   0.031   0.007   0.007  -0.005
 -0.000   0.040   0.002  -0.016   0.184   0.002   0.007  -0.125   0.001  -0.022   0.029  -0.021   0.003   0.001  -0.004   0.005
  0.005  -0.039   0.017   0.017  -0.007  -0.006  -0.006   0.001   0.001  -0.018   0.005   0.007  -0.038  -0.000  -0.004   0.001
 -0.000  -0.043   0.009  -0.002  -0.232  -0.004   0.000   0.158   0.018   0.026   0.007   0.015   0.022   0.004   0.005   0.001
 -0.004   0.063  -0.333  -0.029   0.014   0.189   0.022  -0.007  -0.044   0.069  -0.027   0.027   0.039  -0.007   0.014  -0.005
 -0.001   0.064   0.002   0.011  -0.048  -0.001  -0.009   0.045   0.119  -0.106   0.003   0.070  -0.002   0.025  -0.021   0.000
  0.004   0.002  -0.237   0.003  -0.001   0.141   0.008  -0.002  -0.033   0.012   0.006   0.025   0.003  -0.006   0.002   0.001
  0.002  -0.081   0.021   0.404   0.001  -0.022  -0.234  -0.001  -0.035  -0.043   0.033   0.053  -0.035  -0.007  -0.008   0.006
  0.001  -0.046  -0.001   0.019  -0.234  -0.002  -0.008   0.142   0.000   0.024  -0.032   0.023  -0.005  -0.001   0.005  -0.006
 -0.005   0.043  -0.020  -0.020   0.008   0.007   0.006  -0.002  -0.001   0.020  -0.007  -0.007   0.043   0.000   0.005  -0.001
  0.000   0.050  -0.011   0.002   0.296   0.005   0.000  -0.180  -0.021  -0.029  -0.008  -0.018  -0.024  -0.004  -0.006  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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  -0.000   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   0.001  -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  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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   0.000   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  -0.001  -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  -0.001  -0.000  -0.000  -0.000   0.001  -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        2.033   5.847   0.951   0.788   9.619
    2        2.032   5.846   0.944   0.784   9.606
    3        2.032   5.846   0.943   0.784   9.605
    4        2.031   5.846   0.942   0.781   9.601
    5        2.030   5.845   0.935   0.776   9.586
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.940   0.780   9.597
    8        2.031   5.845   0.941   0.780   9.597
    9        2.073   5.815   0.739   1.179   9.806
   10        2.031   5.844   0.937   0.779   9.591
   11        2.030   5.844   0.928   0.773   9.574
   12        2.029   5.844   0.926   0.772   9.571
   13        2.032   5.846   0.944   0.781   9.603
   14        2.032   5.847   0.946   0.785   9.610
   15        2.032   5.847   0.947   0.786   9.612
   16        2.031   5.845   0.941   0.781   9.597
   17        2.073   5.814   0.736   1.177   9.800
   18        2.031   5.845   0.938   0.780   9.594
   19        2.033   5.847   0.953   0.786   9.619
   20        2.042   5.839   1.026   0.812   9.719
   21        2.041   5.840   1.024   0.811   9.716
   22        2.033   5.848   0.954   0.787   9.621
   23        2.033   5.847   0.953   0.786   9.619
   24        2.031   5.844   0.940   0.780   9.595
   25        2.032   5.847   0.952   0.785   9.616
   26        2.032   5.846   0.945   0.784   9.608
   27        2.030   5.844   0.930   0.775   9.578
   28        2.030   5.844   0.930   0.774   9.578
   29        2.032   5.847   0.948   0.784   9.610
   30        2.032   5.843   0.943   0.782   9.600
   31        2.032   5.847   0.950   0.784   9.614
   32        2.031   5.846   0.940   0.779   9.597
   33        1.576   3.499   0.000   0.000   5.075
   34        1.578   3.512   0.000   0.000   5.090
   35        1.578   3.507   0.000   0.000   5.085
   36        1.578   3.511   0.000   0.000   5.089
   37        1.578   3.516   0.000   0.000   5.094
   38        1.578   3.510   0.000   0.000   5.088
   39        1.578   3.509   0.000   0.000   5.087
   40        1.576   3.504   0.000   0.000   5.080
   41        1.576   3.504   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.508   0.000   0.000   5.084
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.503   0.000   0.000   5.079
   46        1.578   3.515   0.000   0.000   5.093
   47        1.578   3.511   0.000   0.000   5.089
   48        1.577   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.500   0.000   0.000   5.076
   51        1.577   3.505   0.000   0.000   5.082
   52        1.576   3.503   0.000   0.000   5.079
   53        1.577   3.504   0.000   0.000   5.081
   54        1.578   3.514   0.000   0.000   5.092
   55        1.576   3.507   0.000   0.000   5.084
   56        1.577   3.508   0.000   0.000   5.085
   57        1.578   3.509   0.000   0.000   5.087
   58        1.578   3.514   0.000   0.000   5.092
   59        1.576   3.506   0.000   0.000   5.083
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.508   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.084
   63        1.578   3.516   0.000   0.000   5.094
   64        1.578   3.523   0.000   0.000   5.101
   65        1.576   3.506   0.000   0.000   5.082
   66        1.576   3.504   0.000   0.000   5.081
   67        1.577   3.510   0.000   0.000   5.087
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.507   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.072
   72        1.574   3.495   0.000   0.000   5.069
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.509   0.000   0.000   5.086
   75        1.577   3.502   0.000   0.000   5.079
   76        1.577   3.506   0.000   0.000   5.083
   77        1.578   3.522   0.000   0.000   5.100
   78        1.577   3.507   0.000   0.000   5.084
   79        1.574   3.496   0.000   0.000   5.070
   80        1.575   3.496   0.000   0.000   5.071
   81        1.577   3.507   0.000   0.000   5.084
   82        1.579   3.521   0.000   0.000   5.099
   83        1.574   3.484   0.000   0.000   5.058
   84        1.579   3.522   0.000   0.000   5.101
   85        1.578   3.510   0.000   0.000   5.088
   86        1.577   3.505   0.000   0.000   5.081
   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   5.080
   90        1.578   3.509   0.000   0.000   5.087
   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   3.506   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   5.085
--------------------------------------------------
tot        164.449 407.956  29.902  25.850 628.157



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.012
    2       -0.000  -0.000   0.001   0.011   0.012
    3       -0.000  -0.000   0.001   0.013   0.014
    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   0.001   0.001
    9       -0.004  -0.007   0.017   0.883   0.890
   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   0.003   0.003
   13        0.000  -0.000   0.000   0.000   0.000
   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  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.885  -0.893
   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  -0.000
   21       -0.000  -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000   0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27       -0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.004   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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   0.000   0.000   0.000   0.000
   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   0.000   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      0.0749: real time      0.0749
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     56.0208: real time     56.0545
    FORNL :  cpu time      0.6482: real time      0.6491
    STRESS:  cpu time      1.9569: real time      1.9580
    FORCOR:  cpu time      0.2715: real time      0.2720
    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  -18343.34206-18359.12274-18367.28750     7.93837     4.04558   -10.61198
  Hartree  3595.02539  3583.11312  3583.35081    -4.67387     0.81338    -4.97133
  E(xc)   -2770.23910 -2770.25342 -2770.27789     0.12015     0.01231    -0.01693
  Local   -1485.05423 -1457.49787 -1449.02020    -1.23091    -4.67714    15.34418
  n-local   724.64557   724.69372   725.00317    -1.50013    -0.24375     0.21847
  augment  -572.54521  -572.44596  -572.77561    -1.50978    -0.05418     0.01078
  Kinetic 15511.72453 15511.59751 15510.89401     1.24164     0.24546    -0.36529
  Fock     -982.52458  -982.59544  -981.65917     1.74503    -0.09652     0.20094
  -------------------------------------------------------------------------------------
  Total      37.86239    37.66103    38.39972     2.13050     0.04513    -0.19115
  in kB      49.08563    48.82457    49.78222     2.76203     0.05850    -0.24781
  external pressure =       49.23 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
 -----------------------------------------------------------------------------------------------
   -.738E+00 -.177E+02 -.159E+02   0.250E+00 0.181E+02 0.162E+02   0.333E+00 -.249E+00 -.311E+00   0.429E-03 -.561E-03 0.483E-03
   0.176E+02 -.125E+00 -.169E+02   -.178E+02 0.610E+00 0.173E+02   0.209E+00 -.368E+00 -.295E+00   -.850E-03 -.519E-03 0.427E-03
   0.151E+02 -.175E+02 -.104E+01   -.154E+02 0.179E+02 0.133E+01   0.361E+00 -.341E+00 -.247E+00   -.858E-03 -.192E-03 -.255E-03
   -.239E+01 -.622E+01 -.217E+01   0.242E+01 0.622E+01 0.226E+01   -.279E-01 0.671E-02 -.167E+00   -.412E-03 -.148E-03 0.736E-03
   -.377E+02 -.389E+02 -.402E+02   0.374E+02 0.388E+02 0.405E+02   0.165E+00 0.133E+00 -.376E+00   0.841E-03 0.258E-03 0.679E-03
   0.375E+02 0.388E+02 -.416E+02   -.373E+02 -.387E+02 0.420E+02   -.155E+00 -.148E+00 -.395E+00   -.102E-03 0.479E-03 0.529E-03
   0.556E+01 0.700E+01 -.236E+01   -.552E+01 -.692E+01 0.254E+01   -.422E-01 -.792E-01 -.220E+00   -.881E-03 0.274E-03 0.523E-03
   -.441E+02 -.472E+02 -.428E+02   0.435E+02 0.469E+02 0.419E+02   0.384E+00 0.347E+00 0.800E+00   0.862E-03 -.777E-03 0.365E-03
   0.110E+03 -.120E+03 -.116E+03   -.110E+03 0.121E+03 0.116E+03   -.945E-01 0.345E+00 0.383E+00   0.362E-03 -.172E-03 0.422E-03
   0.447E+02 0.461E+02 -.400E+02   -.443E+02 -.457E+02 0.392E+02   -.235E+00 -.308E+00 0.735E+00   -.702E-03 0.286E-03 0.161E-03
   0.394E+02 -.464E+02 0.389E+02   -.387E+02 0.462E+02 -.386E+02   -.564E+00 0.157E+00 -.819E-01   0.111E-03 -.538E-03 -.363E-03
   0.381E+02 -.379E+02 0.378E+02   -.379E+02 0.374E+02 -.378E+02   -.112E-01 0.447E+00 -.214E-02   -.114E-02 0.850E-04 -.631E-03
   0.515E+01 -.734E+01 0.438E+01   -.505E+01 0.737E+01 -.409E+01   -.421E-01 -.889E-02 -.105E+00   -.124E-02 -.490E-04 -.201E-03
   -.155E+02 0.274E+01 -.189E+02   0.159E+02 -.323E+01 0.193E+02   -.319E+00 0.281E+00 -.300E+00   -.496E-04 0.235E-03 0.589E-03
   0.189E-01 0.192E+02 -.193E+02   0.396E+00 -.194E+02 0.196E+02   -.307E+00 0.257E+00 -.233E+00   0.112E-02 -.807E-04 0.873E-03
   -.440E+02 -.466E+02 -.447E+02   0.438E+02 0.463E+02 0.438E+02   0.247E+00 0.327E+00 0.762E+00   -.418E-03 -.261E-04 -.264E-03
   -.113E+03 0.115E+03 -.117E+03   0.113E+03 -.115E+03 0.117E+03   0.177E+00 -.194E+00 0.363E+00   -.105E-02 0.116E-02 -.566E-03
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 -----------------------------------------------------------------------------------------------
   -.970E+00 0.868E+00 0.518E+01   0.178E-12 0.782E-13 0.466E-13   0.791E+00 -.110E+01 -.308E+01   -.173E-02 0.852E-03 -.106E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37217      0.01996     -0.01859        -0.057139      0.026891     -0.121127
      8.06203      2.73303     -0.03129         0.036179      0.006131     -0.007973
      8.05803      0.02943      2.66022         0.182904     -0.000489     -0.038993
      0.01546      0.04603     10.72388        -0.010967      0.012150     -0.127750
      2.68593      2.71248     -0.00689         0.001843      0.030923     -0.131697
      5.37697      5.40481      0.00109        -0.014439     -0.058846     -0.082979
      8.06618      8.09437     10.72967        -0.011341     -0.022641     -0.108910
      2.69027      0.01941      2.66284        -0.093125      0.117498      0.089118
      5.43245      2.63173      2.58287         0.010531      0.236653      0.056569
      8.05367      5.40811      2.66087         0.043553     -0.064441      0.079315
      5.37191      0.03747      5.34993        -0.078030      0.007079      0.128604
      8.03315      2.71860      5.34239         0.186502      0.096114      0.044635
      8.05050      0.04757      8.01882         0.046642      0.019656      0.157442
      0.00632      5.40981     -0.01083        -0.042698     -0.129304     -0.016690
      2.70282      8.08770      0.00021         0.016574      0.070842     -0.045432
      0.00632      2.70668      2.65198         0.045261      0.087087      0.110274
      2.63119      5.45039      2.60660        -0.000787     -0.072877      0.051756
      5.38480      8.07118      2.68252         0.007108     -0.087580     -0.122371
     -0.01412      0.01948      5.33681         0.132445      0.075418      0.030814
      2.59053      2.61201      5.43284        -0.115818      0.002395      0.054890
      5.47479      5.48570      5.45554         0.034573     -0.003246     -0.071014
      8.07334      8.11134      5.34563         0.044070     -0.179411      0.058634
      2.69148      0.02101      8.05522        -0.052166      0.020274      0.099012
      5.37583      2.70951      8.03471        -0.100029      0.026791     -0.045444
      8.07115      5.41745      8.06428         0.069423     -0.056817     -0.071786
      0.00727      8.08928      2.68493         0.040898     -0.009248     -0.018950
      0.00919      5.40713      5.36158        -0.029718     -0.072912      0.006352
      2.69908      8.06108      5.37401        -0.157239      0.092222     -0.029081
     -0.01722      2.73494      8.04437         0.071592     -0.023470      0.033247
      2.67366      5.42011      8.05010         0.041338     -0.213764     -0.047559
      5.37281      8.10116      8.06110        -0.002074      0.032640      0.110879
      0.01459      8.10031      8.04010        -0.048911     -0.013291      0.042958
      9.38895      4.07032      4.00976         0.004031     -0.052403      0.003275
      1.29388      6.78633      4.07113         0.044352      0.009450     -0.111263
      1.32559      4.04438      6.74254         0.014820      0.005176     -0.038081
      6.75415      6.77358      4.03890        -0.061542     -0.012752     -0.020532
      9.39896      9.42835      3.99977        -0.069793      0.026350     -0.002151
      1.31637      1.31832      4.02452        -0.001018      0.061998     -0.006716
      6.73898      4.07380      6.75453        -0.017536      0.086081     -0.091904
      9.41860      6.75505      6.69421         0.028928      0.032926      0.029833
      1.35800      9.41331      6.70419        -0.068038     -0.075553     -0.019268
      9.39166      4.08397      9.36172        -0.015360     -0.053291      0.133245
      1.35544      6.75703      9.36831         0.018747     -0.028290     -0.018782
      1.27910      4.01432      1.28245         0.031032      0.075690     -0.000924
      4.02871      9.40769      4.02882         0.063050     -0.013415     -0.026458
      6.77229      1.31132      4.02998        -0.028461     -0.035307      0.017475
      4.05517      6.75021      6.76399         0.049539      0.000690     -0.080674
      6.71054      9.44197      6.69237        -0.023077      0.071865     -0.044326
      9.36820      1.38192      6.66511        -0.051346      0.092171      0.022384
      4.01915      4.05823      9.29736         0.037975      0.010288     -0.063073
      6.71798      6.75261      9.39322         0.010972      0.017111      0.045537
      9.39742      9.44639      9.35875         0.001366     -0.049435      0.059798
      1.35531      1.38980      9.38591        -0.043866      0.008957      0.017397
      6.77684      4.08757      1.28325         0.026422      0.013313     -0.006241
      9.39035      6.74662      1.33874        -0.036521     -0.008430     -0.008110
      1.37002      9.44247      1.34949        -0.052397     -0.034928     -0.043018
      3.99268      1.34027      6.73808         0.090329      0.008204     -0.065852
      4.02376      9.42001      9.38421         0.081579     -0.037713      0.031039
      6.71050      1.38769      9.32965         0.029952      0.037846      0.073026
      4.08288      6.79753      1.30279        -0.048992      0.049935      0.002206
      6.72352      9.38995      1.33056        -0.010941      0.068152      0.104173
      9.42075      1.39170      1.30660        -0.064304     -0.082092      0.039232
      4.00070      1.29472      1.27250        -0.044308      0.010182      0.035830
      6.76349      1.31799      1.26020         0.024659      0.019713      0.064491
      9.39746      4.06225      1.32847        -0.037907      0.044541     -0.021466
      9.40487      1.39138      3.98258        -0.098522     -0.082338      0.084164
      1.35239      1.37113      1.34500         0.009574     -0.046838     -0.005534
      4.02797      4.04754      1.31065         0.010483      0.020043      0.010101
      6.72520      6.73475      1.35108        -0.012752      0.010901      0.014738
      9.41956      9.43177      1.30958        -0.096278      0.010358      0.105771
      3.98555      1.48618      4.06215         0.049529     -0.066930     -0.026220
      6.59536      4.09066      4.07792        -0.029036      0.036783     -0.080225
      9.38828      6.74408      4.01847         0.059988      0.009792     -0.039133
      6.67988      1.39441      6.67695         0.001412     -0.001687     -0.073514
      9.39429      4.08143      6.69207        -0.017928     -0.112793     -0.034495
      9.40066      1.38965      9.34802        -0.030395      0.035540      0.108899
      1.31775      6.78068      1.29955        -0.043059      0.049668     -0.017019
      4.04886      9.41633      1.34912        -0.013859     -0.038342      0.020818
      1.45678      3.99195      4.06920         0.009965      0.066313     -0.070112
      4.07938      6.59919      4.09126         0.019857      0.098705     -0.059565
      6.70595      9.41220      4.01712         0.016486      0.079830     -0.050117
      1.30948      1.35570      6.71295        -0.007139     -0.027818      0.014644
      4.03509      4.03433      6.43249         0.040019      0.121202     -0.001449
      6.74603      6.77489      6.72292        -0.040399     -0.005009      0.009575
      9.39795      9.44090      6.68253         0.007201     -0.067999     -0.009824
      4.04293      1.37572      9.37166         0.002034      0.000143      0.020678
      6.69842      4.06673      9.37757         0.054244     -0.029553      0.037166
      9.40471      6.76890      9.37819        -0.011271     -0.045889      0.068357
      1.35438      9.41764      4.02679        -0.002081     -0.076013     -0.031441
      1.36986      6.72937      6.71137        -0.011776      0.005205     -0.025721
      4.02918      9.41062      6.70771         0.089537      0.004234     -0.073952
      1.34167      4.07897      9.37905        -0.003675      0.021392      0.006437
      4.02896      6.73824      9.39329        -0.004274     -0.014091      0.014384
      6.71841      9.44002      9.37460        -0.024044     -0.071470      0.020538
      1.34727      9.44455      9.39513        -0.003142     -0.102796     -0.014797
 -----------------------------------------------------------------------------------
    total drift:                               -0.007316     -0.318836     -0.060077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.20146486 eV

  energy  without entropy=    -1021.20146486  energy(sigma->0) =    -1021.20146486

 d Force = 0.1513035E-02[ 0.169E-04, 0.301E-02]  d Energy = 0.1573598E-02-0.606E-04
 d Force =-0.1288518E+01[-0.132E+01,-0.126E+01]  d Ewald  =-0.1288514E+01-0.326E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9707: real time      3.9727


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0580
    FEWALD:  cpu time      0.0046: real time      0.0045

 real space projection operators:
  total allocation   :      64502.19 KBytes
  max/ min on nodes  :       4811.31       3674.50

    ORTHCH:  cpu time      0.2124: real time      0.2125
     LOOP+:  cpu time    411.5824: real time    412.0125


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2666: real time      0.2666
    SETDIJ:  cpu time      3.7106: real time      3.7127
     EDDAV:  cpu time     25.9033: real time     25.9218
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.9588: real time     29.9795

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.4745684E+00  (-0.2844745E+01)
 number of electron     762.0000035 magnetization      -0.0000000
 augmentation part      -16.2600892 magnetization       0.0003340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.09612733
  -Hartree energ DENC   =    -10761.94386596
  -exchange      EXHF   =      2069.58619442
  -V(xc)+E(xc)   XCENC  =      1528.32969181
  PAW double counting   =     61021.96756410   -60414.10942692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.57388365
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.72689553 eV

  energy without entropy =    -1020.72689553  energy(sigma->0) =    -1020.72689553
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2977
    SETDIJ:  cpu time      3.7018: real time      3.7039
     EDDAV:  cpu time     27.4294: real time     27.4485
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0757: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4881: real time     31.5289

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.4640944E+00  (-0.2197374E+00)
 number of electron     762.0000030 magnetization      -0.0000000
 augmentation part      -16.2513768 magnetization       0.0007038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.09612733
  -Hartree energ DENC   =    -10761.15191393
  -exchange      EXHF   =      2069.54837600
  -V(xc)+E(xc)   XCENC  =      1528.29145012
  PAW double counting   =     61024.89946881   -60417.01424025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.78096134
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19098992 eV

  energy without entropy =    -1021.19098992  energy(sigma->0) =    -1021.19098992
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2953
    SETDIJ:  cpu time      3.7108: real time      3.7126
     EDDAV:  cpu time     27.7738: real time     27.7921
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8404: real time     31.8784

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.3678330E-01  (-0.2093518E-01)
 number of electron     762.0000028 magnetization      -0.0000000
 augmentation part      -16.2460730 magnetization       0.0015655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.09612733
  -Hartree energ DENC   =    -10761.62883412
  -exchange      EXHF   =      2069.70659991
  -V(xc)+E(xc)   XCENC  =      1528.31784583
  PAW double counting   =     61022.47963335   -60414.59357211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.52627676
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22777323 eV

  energy without entropy =    -1021.22777323  energy(sigma->0) =    -1021.22777323
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2958
    SETDIJ:  cpu time      3.7200: real time      3.7212
     EDDAV:  cpu time     28.2259: real time     28.2448
       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     32.3033: real time     32.3410

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) : 0.1820237E-02  (-0.4371472E-02)
 number of electron     762.0000026 magnetization      -0.0000000
 augmentation part      -16.2481651 magnetization       0.0017707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.09612733
  -Hartree energ DENC   =    -10761.84202232
  -exchange      EXHF   =      2069.66197543
  -V(xc)+E(xc)   XCENC  =      1528.32494662
  PAW double counting   =     61019.78238436   -60411.90787477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.26219298
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22595299 eV

  energy without entropy =    -1021.22595299  energy(sigma->0) =    -1021.22595299
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2941
    SETDIJ:  cpu time      3.7142: real time      3.7159
     EDDAV:  cpu time     27.9018: real time     27.9199
       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     31.9755: real time     32.0092

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.6706046E-03  (-0.1868764E-02)
 number of electron     762.0000025 magnetization      -0.0000000
 augmentation part      -16.2499912 magnetization       0.0018866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.09612733
  -Hartree energ DENC   =    -10761.86328695
  -exchange      EXHF   =      2069.64356453
  -V(xc)+E(xc)   XCENC  =      1528.32470636
  PAW double counting   =     61018.17546966   -60410.30703511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.21687275
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22662359 eV

  energy without entropy =    -1021.22662359  energy(sigma->0) =    -1021.22662359
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2942: real time      0.2943
    SETDIJ:  cpu time      3.7193: real time      3.7210
     EDDAV:  cpu time     28.2105: real time     28.2291
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.3035: real time     32.3240

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.2402889E-03  (-0.6419723E-03)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2501778 magnetization       0.0020221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.09612733
  -Hartree energ DENC   =    -10761.89076742
  -exchange      EXHF   =      2069.65192044
  -V(xc)+E(xc)   XCENC  =      1528.32640455
  PAW double counting   =     61017.01900898   -60409.14961332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.20064778
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22686388 eV

  energy without entropy =    -1021.22686388  energy(sigma->0) =    -1021.22686388
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2945
    SETDIJ:  cpu time      3.7122: real time      3.7140
     EDDAV:  cpu time     28.1535: real time     28.1726
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0764
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2228: real time     32.2596

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.1770385E-03  (-0.2625899E-03)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2507357 magnetization       0.0020839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.09612733
  -Hartree energ DENC   =    -10761.86654292
  -exchange      EXHF   =      2069.64272506
  -V(xc)+E(xc)   XCENC  =      1528.32519801
  PAW double counting   =     61016.42192414   -60408.55267819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.21449770
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22704092 eV

  energy without entropy =    -1021.22704092  energy(sigma->0) =    -1021.22704092
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2958
    SETDIJ:  cpu time      3.7204: real time      3.7218
     EDDAV:  cpu time     28.2605: real time     28.2823
       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     32.3406: real time     32.3788

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.6210264E-04  (-0.9638873E-04)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2508829 magnetization       0.0021087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.09612733
  -Hartree energ DENC   =    -10761.87027305
  -exchange      EXHF   =      2069.64954664
  -V(xc)+E(xc)   XCENC  =      1528.32590369
  PAW double counting   =     61016.02933280   -60408.15880508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.21963871
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22710302 eV

  energy without entropy =    -1021.22710302  energy(sigma->0) =    -1021.22710302
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2967
    SETDIJ:  cpu time      3.7219: real time      3.7239
     EDDAV:  cpu time     28.2645: real time     28.2843
       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     32.3455: real time     32.3840

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.3099518E-04  (-0.4214952E-04)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2511586 magnetization       0.0021931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.09612733
  -Hartree energ DENC   =    -10761.85829508
  -exchange      EXHF   =      2069.64563155
  -V(xc)+E(xc)   XCENC  =      1528.32529721
  PAW double counting   =     61015.79301426   -60407.92162629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.22798634
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22713402 eV

  energy without entropy =    -1021.22713402  energy(sigma->0) =    -1021.22713402
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2945
    SETDIJ:  cpu time      3.7251: real time      3.7270
     EDDAV:  cpu time     28.2892: real time     28.3098
       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     32.3739: real time     32.4112

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.1250648E-04  (-0.1751607E-04)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2512128 magnetization       0.0022563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.09612733
  -Hartree energ DENC   =    -10761.85815211
  -exchange      EXHF   =      2069.64813562
  -V(xc)+E(xc)   XCENC  =      1528.32546892
  PAW double counting   =     61015.65278932   -60407.78022746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.23199149
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22714653 eV

  energy without entropy =    -1021.22714653  energy(sigma->0) =    -1021.22714653
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2945: real time      0.2947
    SETDIJ:  cpu time      3.7176: real time      3.7196
     EDDAV:  cpu time     27.8360: real time     27.8542
       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     31.9274: real time     31.9479

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.6353063E-05  (-0.7933783E-05)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2514073 magnetization       0.0023065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.09612733
  -Hartree energ DENC   =    -10761.85075205
  -exchange      EXHF   =      2069.64583559
  -V(xc)+E(xc)   XCENC  =      1528.32503489
  PAW double counting   =     61015.55961704   -60407.68626393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.23745509
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22715288 eV

  energy without entropy =    -1021.22715288  energy(sigma->0) =    -1021.22715288
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2958
    SETDIJ:  cpu time      3.7219: real time      3.7237
     EDDAV:  cpu time     26.7211: real time     26.7382
       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     30.7999: real time     30.8362

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.3128036E-05  (-0.3607730E-05)
 number of electron     762.0000023 magnetization      -0.0000000
 augmentation part      -16.2514589 magnetization       0.0023490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.09612733
  -Hartree energ DENC   =    -10761.84918001
  -exchange      EXHF   =      2069.64729615
  -V(xc)+E(xc)   XCENC  =      1528.32508431
  PAW double counting   =     61015.50897264   -60407.63473832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.24142144
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22715601 eV

  energy without entropy =    -1021.22715601  energy(sigma->0) =    -1021.22715601
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2993: real time      0.2999
    SETDIJ:  cpu time      3.7148: real time      3.7161
     EDDAV:  cpu time     26.6879: real time     26.7053
       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     30.7822: real time     30.8016

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.2024391E-05  (-0.1976867E-05)
 number of electron     762.0000023 magnetization      -0.0000000
 augmentation part      -16.2514585 magnetization       0.0023759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.09612733
  -Hartree energ DENC   =    -10761.84786860
  -exchange      EXHF   =      2069.64715611
  -V(xc)+E(xc)   XCENC  =      1528.32507815
  PAW double counting   =     61015.46419378   -60407.58930302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.24324512
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22715803 eV

  energy without entropy =    -1021.22715803  energy(sigma->0) =    -1021.22715803
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2943
    SETDIJ:  cpu time      3.7290: real time      3.7306
     EDDAV:  cpu time     26.1953: real time     26.2117
       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     30.2858: real time     30.3164

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.1406646E-05  (-0.1109134E-05)
 number of electron     762.0000023 magnetization      -0.0000000
 augmentation part      -16.2515133 magnetization       0.0023969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.09612733
  -Hartree energ DENC   =    -10761.84497002
  -exchange      EXHF   =      2069.64670353
  -V(xc)+E(xc)   XCENC  =      1528.32496733
  PAW double counting   =     61015.44484099   -60407.56958606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.24594587
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22715944 eV

  energy without entropy =    -1021.22715944  energy(sigma->0) =    -1021.22715944
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2951
    SETDIJ:  cpu time      3.7215: real time      3.7228
     EDDAV:  cpu time     25.2784: real time     25.2957
       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     29.3596: real time     29.3931

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.1050087E-05  (-0.6663639E-06)
 number of electron     762.0000023 magnetization      -0.0000000
 augmentation part      -16.2515386 magnetization       0.0024194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.09612733
  -Hartree energ DENC   =    -10761.84267437
  -exchange      EXHF   =      2069.64672035
  -V(xc)+E(xc)   XCENC  =      1528.32489153
  PAW double counting   =     61015.43263910   -60407.55702857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.24853921
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22716049 eV

  energy without entropy =    -1021.22716049  energy(sigma->0) =    -1021.22716049
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2929
    SETDIJ:  cpu time      3.7219: real time      3.7237
     EDDAV:  cpu time     25.1733: real time     25.1916
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.1746: real time     29.2091

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.9815612E-06  (-0.5666854E-06)
 number of electron     762.0000023 magnetization      -0.0000000
 augmentation part      -16.2515386 magnetization       0.0024194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.09612733
  -Hartree energ DENC   =    -10761.84083945
  -exchange      EXHF   =      2069.64669504
  -V(xc)+E(xc)   XCENC  =      1528.32483592
  PAW double counting   =     61015.42536647   -60407.54948765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.25056247
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22716147 eV

  energy without entropy =    -1021.22716147  energy(sigma->0) =    -1021.22716147
  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 -73.6012       2 -73.5959       3 -73.5952       4 -73.6608       5 -73.6495
       6 -73.6438       7 -73.6580       8 -73.6530       9 -69.8201      10 -73.6496
      11 -73.7167      12 -73.7477      13 -73.6877      14 -73.5829      15 -73.5853
      16 -73.6712      17 -69.8285      18 -73.6292      19 -73.6550      20 -73.5573
      21 -73.5247      22 -73.6408      23 -73.6921      24 -73.7166      25 -73.6827
      26 -73.5985      27 -73.7390      28 -73.7298      29 -73.6961      30 -73.7059
      31 -73.6716      32 -73.6711      33 -61.3159      34 -61.1629      35 -61.3419
      36 -61.2814      37 -61.3720      38 -61.3354      39 -61.3285      40 -61.2458
      41 -61.2787      42 -61.3884      43 -61.2215      44 -61.1408      45 -61.2880
      46 -61.1381      47 -61.3160      48 -61.2384      49 -61.2528      50 -61.2930
      51 -61.2774      52 -61.2265      53 -61.2790      54 -61.1270      55 -61.2021
      56 -61.2075      57 -61.3476      58 -61.3843      59 -61.2386      60 -61.1297
      61 -61.2041      62 -61.2291      63 -61.1263      64 -61.2765      65 -61.1790
      66 -61.2104      67 -61.2586      68 -61.0025      69 -61.2187      70 -61.2596
      71 -61.1602      72 -61.1564      73 -61.2120      74 -61.3036      75 -61.2836
      76 -61.3093      77 -61.2688      78 -61.1564      79 -61.1637      80 -61.1301
      81 -61.1776      82 -61.5180      83 -61.2550      84 -61.4874      85 -61.3192
      86 -61.2304      87 -61.2009      88 -61.3026      89 -61.2156      90 -61.3094
      91 -61.2558      92 -61.2170      93 -61.2106      94 -61.3346      95 -61.3151



 E-fermi :   7.9647     XC(G=0):  -9.3667     alpha+bet :-16.8580

 Fermi energy:         7.9647339784

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5314      1.00000
      2     -30.3922      1.00000
      3     -30.3853      1.00000
      4     -30.3822      1.00000
      5     -30.3770      1.00000
      6     -30.3715      1.00000
      7     -30.3447      1.00000
      8     -30.3214      1.00000
      9     -30.3174      1.00000
     10     -30.3162      1.00000
     11     -30.3110      1.00000
     12     -30.3049      1.00000
     13     -30.2960      1.00000
     14     -30.2910      1.00000
     15     -30.2825      1.00000
     16     -30.2808      1.00000
     17     -30.2668      1.00000
     18     -30.2636      1.00000
     19     -30.2554      1.00000
     20     -30.2535      1.00000
     21     -30.2482      1.00000
     22     -30.2310      1.00000
     23     -30.2197      1.00000
     24     -30.2152      1.00000
     25     -30.2068      1.00000
     26     -30.1923      1.00000
     27     -30.1862      1.00000
     28     -30.1843      1.00000
     29     -30.1680      1.00000
     30     -30.1601      1.00000
     31     -28.3401      1.00000
     32     -27.9192      1.00000
     33     -16.1087      1.00000
     34     -16.0449      1.00000
     35     -16.0424      1.00000
     36     -15.7742      1.00000
     37     -15.6978      1.00000
     38     -15.6879      1.00000
     39     -15.6836      1.00000
     40     -15.4305      1.00000
     41     -15.3196      1.00000
     42     -15.3066      1.00000
     43     -15.2879      1.00000
     44     -15.2794      1.00000
     45     -15.2503      1.00000
     46     -15.2407      1.00000
     47     -15.2339      1.00000
     48     -15.1995      1.00000
     49     -15.1922      1.00000
     50     -15.1778      1.00000
     51     -15.1706      1.00000
     52     -15.1683      1.00000
     53     -15.1598      1.00000
     54     -15.1544      1.00000
     55     -15.1501      1.00000
     56     -15.1445      1.00000
     57     -15.1356      1.00000
     58     -15.1329      1.00000
     59     -15.1166      1.00000
     60     -15.1048      1.00000
     61     -15.0912      1.00000
     62     -15.0896      1.00000
     63     -15.0713      1.00000
     64     -15.0199      1.00000
     65     -14.9937      1.00000
     66     -14.9221      1.00000
     67     -14.9001      1.00000
     68     -14.8656      1.00000
     69     -14.5898      1.00000
     70     -14.4510      1.00000
     71     -14.4292      1.00000
     72     -14.4273      1.00000
     73     -14.3878      1.00000
     74     -14.3440      1.00000
     75     -14.3416      1.00000
     76     -14.3162      1.00000
     77     -14.2656      1.00000
     78     -14.2604      1.00000
     79     -14.2496      1.00000
     80     -14.2298      1.00000
     81     -13.8444      1.00000
     82     -13.2832      1.00000
     83     -13.1872      1.00000
     84     -13.1719      1.00000
     85     -13.1574      1.00000
     86     -13.1552      1.00000
     87     -13.1201      1.00000
     88     -13.1152      1.00000
     89     -12.9990      1.00000
     90     -12.7872      1.00000
     91     -12.7756      1.00000
     92     -12.7566      1.00000
     93     -12.7436      1.00000
     94     -12.7314      1.00000
     95     -12.3410      1.00000
     96     -12.0692      1.00000
     97     -12.0655      1.00000
     98     -12.0416      1.00000
     99     -12.0371      1.00000
    100     -12.0336      1.00000
    101     -12.0313      1.00000
    102     -12.0019      1.00000
    103     -11.9854      1.00000
    104     -11.9713      1.00000
    105     -11.9473      1.00000
    106     -11.8928      1.00000
    107     -11.8699      1.00000
    108     -11.7052      1.00000
    109     -11.7015      1.00000
    110     -11.6982      1.00000
    111     -11.6870      1.00000
    112     -11.6767      1.00000
    113     -11.6734      1.00000
    114     -11.6665      1.00000
    115     -11.6641      1.00000
    116     -11.6610      1.00000
    117     -11.6465      1.00000
    118     -11.6381      1.00000
    119     -11.6266      1.00000
    120     -11.6242      1.00000
    121     -11.6189      1.00000
    122     -11.6155      1.00000
    123     -11.6071      1.00000
    124     -11.6020      1.00000
    125     -11.5999      1.00000
    126     -11.5961      1.00000
    127     -11.5909      1.00000
    128     -11.5888      1.00000
    129     -11.5859      1.00000
    130     -11.5846      1.00000
    131     -11.5776      1.00000
    132     -11.5655      1.00000
    133     -11.5601      1.00000
    134     -11.3980      1.00000
    135     -11.3819      1.00000
    136     -11.3482      1.00000
    137     -11.3330      1.00000
    138     -11.0447      1.00000
    139     -11.0024      1.00000
    140     -10.9329      1.00000
    141     -10.9232      1.00000
    142     -10.6736      1.00000
    143     -10.3806      1.00000
    144     -10.0809      1.00000
    145     -10.0745      1.00000
    146     -10.0483      1.00000
    147     -10.0288      1.00000
    148     -10.0135      1.00000
    149      -9.9793      1.00000
    150      -9.9615      1.00000
    151      -9.9405      1.00000
    152      -9.9345      1.00000
    153      -9.9110      1.00000
    154      -9.8522      1.00000
    155      -9.6345      1.00000
    156      -9.6063      1.00000
    157      -9.5722      1.00000
    158      -9.5608      1.00000
    159      -9.5496      1.00000
    160      -9.5144      1.00000
    161      -9.5136      1.00000
    162      -9.5014      1.00000
    163      -9.4954      1.00000
    164      -9.4505      1.00000
    165      -9.4352      1.00000
    166      -9.4285      1.00000
    167      -9.4253      1.00000
    168      -9.3721      1.00000
    169      -9.3641      1.00000
    170      -9.3460      1.00000
    171      -9.2951      1.00000
    172      -9.2899      1.00000
    173      -9.2831      1.00000
    174      -9.2511      1.00000
    175      -9.2425      1.00000
    176      -9.2337      1.00000
    177      -9.2157      1.00000
    178      -9.1611      1.00000
    179      -9.0215      1.00000
    180      -9.0120      1.00000
    181      -9.0010      1.00000
    182      -8.8697      1.00000
    183      -8.8648      1.00000
    184      -8.7868      1.00000
    185      -8.6058      1.00000
    186      -8.4237      1.00000
    187      -8.4095      1.00000
    188      -8.4062      1.00000
    189      -7.7789      1.00000
    190      -7.6760      1.00000
    191      -7.6651      1.00000
    192       0.2596      1.00000
    193       0.2605      1.00000
    194       0.2675      1.00000
    195       0.2679      1.00000
    196       0.2747      1.00000
    197       0.2874      1.00000
    198       1.1654      1.00000
    199       1.1806      1.00000
    200       1.1907      1.00000
    201       1.1997      1.00000
    202       1.2170      1.00000
    203       1.2501      1.00000
    204       1.2529      1.00000
    205       1.2571      1.00000
    206       1.2573      1.00000
    207       1.2617      1.00000
    208       1.2854      1.00000
    209       1.3211      1.00000
    210       1.3255      1.00000
    211       1.3298      1.00000
    212       1.3424      1.00000
    213       1.3441      1.00000
    214       1.3471      1.00000
    215       1.3630      1.00000
    216       1.3724      1.00000
    217       1.3770      1.00000
    218       1.3880      1.00000
    219       1.4028      1.00000
    220       1.4255      1.00000
    221       1.4526      1.00000
    222       1.4599      1.00000
    223       1.4697      1.00000
    224       1.5841      1.00000
    225       1.5923      1.00000
    226       1.6033      1.00000
    227       1.6265      1.00000
    228       1.6305      1.00000
    229       1.6353      1.00000
    230       1.6404      1.00000
    231       1.6416      1.00000
    232       1.6718      1.00000
    233       1.6772      1.00000
    234       1.6801      1.00000
    235       1.6855      1.00000
    236       1.6938      1.00000
    237       1.6980      1.00000
    238       1.7145      1.00000
    239       1.7256      1.00000
    240       1.7266      1.00000
    241       1.7309      1.00000
    242       1.7442      1.00000
    243       1.7467      1.00000
    244       1.7980      1.00000
    245       1.8129      1.00000
    246       1.8258      1.00000
    247       1.8626      1.00000
    248       1.8732      1.00000
    249       1.9012      1.00000
    250       1.9108      1.00000
    251       1.9823      1.00000
    252       1.9893      1.00000
    253       2.0114      1.00000
    254       2.0150      1.00000
    255       2.0364      1.00000
    256       2.0383      1.00000
    257       2.0932      1.00000
    258       2.1076      1.00000
    259       2.1339      1.00000
    260       2.1531      1.00000
    261       2.1882      1.00000
    262       2.1945      1.00000
    263       2.2444      1.00000
    264       2.2501      1.00000
    265       2.2544      1.00000
    266       2.4901      1.00000
    267       2.4984      1.00000
    268       2.5063      1.00000
    269       2.5100      1.00000
    270       2.5174      1.00000
    271       2.5198      1.00000
    272       2.5414      1.00000
    273       2.5517      1.00000
    274       2.5676      1.00000
    275       2.6624      1.00000
    276       2.6852      1.00000
    277       2.7004      1.00000
    278       2.8875      1.00000
    279       2.9637      1.00000
    280       2.9793      1.00000
    281       2.9825      1.00000
    282       3.0032      1.00000
    283       3.0151      1.00000
    284       3.0334      1.00000
    285       3.0453      1.00000
    286       3.0737      1.00000
    287       3.0854      1.00000
    288       3.1130      1.00000
    289       3.1334      1.00000
    290       3.1358      1.00000
    291       3.1610      1.00000
    292       3.1793      1.00000
    293       3.1988      1.00000
    294       3.2053      1.00000
    295       3.2233      1.00000
    296       3.2364      1.00000
    297       3.2435      1.00000
    298       3.2730      1.00000
    299       3.2801      1.00000
    300       3.2848      1.00000
    301       3.2974      1.00000
    302       3.3011      1.00000
    303       3.3073      1.00000
    304       3.3227      1.00000
    305       3.3291      1.00000
    306       3.3312      1.00000
    307       3.3404      1.00000
    308       3.3598      1.00000
    309       3.3690      1.00000
    310       3.3743      1.00000
    311       3.3797      1.00000
    312       3.3982      1.00000
    313       3.4494      1.00000
    314       3.4571      1.00000
    315       3.4600      1.00000
    316       3.4618      1.00000
    317       3.4719      1.00000
    318       3.5186      1.00000
    319       3.5282      1.00000
    320       3.5319      1.00000
    321       3.5511      1.00000
    322       3.5846      1.00000
    323       3.5995      1.00000
    324       3.6091      1.00000
    325       3.6294      1.00000
    326       3.6335      1.00000
    327       3.6753      1.00000
    328       3.7078      1.00000
    329       3.7159      1.00000
    330       3.7323      1.00000
    331       3.7475      1.00000
    332       3.7891      1.00000
    333       3.7927      1.00000
    334       3.8074      1.00000
    335       3.8384      1.00000
    336       3.8452      1.00000
    337       3.8503      1.00000
    338       3.8719      1.00000
    339       3.8734      1.00000
    340       3.8823      1.00000
    341       3.8846      1.00000
    342       3.9027      1.00000
    343       3.9089      1.00000
    344       3.9135      1.00000
    345       3.9178      1.00000
    346       3.9211      1.00000
    347       3.9411      1.00000
    348       3.9422      1.00000
    349       3.9546      1.00000
    350       3.9844      1.00000
    351       4.0042      1.00000
    352       4.0113      1.00000
    353       4.0132      1.00000
    354       4.0932      1.00000
    355       4.1059      1.00000
    356       4.1115      1.00000
    357       4.3138      1.00000
    358       4.3629      1.00000
    359       4.3952      1.00000
    360       4.4018      1.00000
    361       4.4036      1.00000
    362       4.4257      1.00000
    363       4.4416      1.00000
    364       4.4516      1.00000
    365       4.4607      1.00000
    366       4.4735      1.00000
    367       4.4746      1.00000
    368       4.4889      1.00000
    369       4.6386      1.00000
    370       4.6447      1.00000
    371       4.6520      1.00000
    372       4.7071      1.00000
    373       4.7261      1.00000
    374       4.7318      1.00000
    375       4.7335      1.00000
    376       4.7442      1.00000
    377       4.7616      1.00000
    378       4.7795      1.00000
    379       4.7856      1.00000
    380       4.7924      1.00000
    381       7.7285      1.00000
    382       8.4633      0.00000
    383       8.4662      0.00000
    384       8.4803      0.00000
    385       8.4944      0.00000
    386       8.5525      0.00000
    387       8.5627      0.00000
    388       8.5653      0.00000
    389       8.5682      0.00000
    390       8.5721      0.00000
    391       8.5853      0.00000
    392       8.6201      0.00000
    393       8.6296      0.00000
    394       8.6401      0.00000
    395       8.6426      0.00000
    396       8.6453      0.00000
    397       8.6490      0.00000
    398       8.6507      0.00000
    399       8.6527      0.00000
    400       8.6537      0.00000
    401       8.6568      0.00000
    402       8.6583      0.00000
    403       8.6728      0.00000
    404       8.6783      0.00000
    405       8.6794      0.00000
    406       8.6836      0.00000
    407       8.6944      0.00000
    408       8.7040      0.00000
    409       8.7107      0.00000
    410       8.7140      0.00000
    411       8.7379      0.00000
    412       8.7454      0.00000
    413       8.7483      0.00000
    414       8.7602      0.00000
    415       8.7686      0.00000
    416       8.7697      0.00000
    417       8.7714      0.00000
    418       8.7729      0.00000
    419       8.7756      0.00000
    420       8.7772      0.00000
    421       8.7778      0.00000
    422       8.7822      0.00000
    423       8.7839      0.00000
    424       8.7856      0.00000
    425       8.7869      0.00000
    426       8.7883      0.00000
    427       8.7919      0.00000
    428       8.7923      0.00000
    429       8.7954      0.00000
    430       8.8035      0.00000
    431       8.8079      0.00000
    432       8.8124      0.00000
    433       8.8205      0.00000
    434       8.8220      0.00000
    435       8.8249      0.00000
    436       8.8319      0.00000
    437       8.8410      0.00000
    438       8.8420      0.00000
    439       8.8563      0.00000
    440       8.8581      0.00000
    441       8.8645      0.00000
    442       8.8681      0.00000
    443       8.8743      0.00000
    444       8.8773      0.00000
    445       8.8806      0.00000
    446       8.8833      0.00000
    447       8.8857      0.00000
    448       8.8892      0.00000
    449       8.8947      0.00000
    450       8.9017      0.00000
    451       8.9036      0.00000
    452       8.9257      0.00000
    453       8.9347      0.00000
    454       8.9489      0.00000
    455       8.9501      0.00000
    456       8.9586      0.00000
    457       8.9619      0.00000
    458       8.9646      0.00000
    459       8.9709      0.00000
    460       8.9755      0.00000
    461       8.9776      0.00000
    462       8.9789      0.00000
    463       8.9816      0.00000
    464       8.9897      0.00000
 Fermi energy:         7.9646915028

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5314      1.00000
      2     -30.3920      1.00000
      3     -30.3853      1.00000
      4     -30.3823      1.00000
      5     -30.3769      1.00000
      6     -30.3715      1.00000
      7     -30.3447      1.00000
      8     -30.3215      1.00000
      9     -30.3174      1.00000
     10     -30.3160      1.00000
     11     -30.3110      1.00000
     12     -30.3050      1.00000
     13     -30.2955      1.00000
     14     -30.2910      1.00000
     15     -30.2822      1.00000
     16     -30.2808      1.00000
     17     -30.2668      1.00000
     18     -30.2629      1.00000
     19     -30.2550      1.00000
     20     -30.2532      1.00000
     21     -30.2487      1.00000
     22     -30.2310      1.00000
     23     -30.2193      1.00000
     24     -30.2158      1.00000
     25     -30.2072      1.00000
     26     -30.1919      1.00000
     27     -30.1860      1.00000
     28     -30.1827      1.00000
     29     -30.1685      1.00000
     30     -30.1613      1.00000
     31     -28.3472      1.00000
     32     -27.9126      1.00000
     33     -16.1087      1.00000
     34     -16.0450      1.00000
     35     -16.0424      1.00000
     36     -15.7742      1.00000
     37     -15.6978      1.00000
     38     -15.6879      1.00000
     39     -15.6837      1.00000
     40     -15.4305      1.00000
     41     -15.3196      1.00000
     42     -15.3066      1.00000
     43     -15.2879      1.00000
     44     -15.2794      1.00000
     45     -15.2503      1.00000
     46     -15.2407      1.00000
     47     -15.2338      1.00000
     48     -15.1996      1.00000
     49     -15.1924      1.00000
     50     -15.1780      1.00000
     51     -15.1705      1.00000
     52     -15.1680      1.00000
     53     -15.1599      1.00000
     54     -15.1545      1.00000
     55     -15.1500      1.00000
     56     -15.1443      1.00000
     57     -15.1355      1.00000
     58     -15.1330      1.00000
     59     -15.1167      1.00000
     60     -15.1049      1.00000
     61     -15.0913      1.00000
     62     -15.0900      1.00000
     63     -15.0713      1.00000
     64     -15.0198      1.00000
     65     -14.9937      1.00000
     66     -14.9217      1.00000
     67     -14.9003      1.00000
     68     -14.8654      1.00000
     69     -14.5901      1.00000
     70     -14.4510      1.00000
     71     -14.4293      1.00000
     72     -14.4271      1.00000
     73     -14.3878      1.00000
     74     -14.3438      1.00000
     75     -14.3417      1.00000
     76     -14.3166      1.00000
     77     -14.2684      1.00000
     78     -14.2593      1.00000
     79     -14.2468      1.00000
     80     -14.2309      1.00000
     81     -13.8445      1.00000
     82     -13.2832      1.00000
     83     -13.1872      1.00000
     84     -13.1719      1.00000
     85     -13.1575      1.00000
     86     -13.1552      1.00000
     87     -13.1202      1.00000
     88     -13.1153      1.00000
     89     -12.9989      1.00000
     90     -12.7873      1.00000
     91     -12.7752      1.00000
     92     -12.7573      1.00000
     93     -12.7435      1.00000
     94     -12.7313      1.00000
     95     -12.3410      1.00000
     96     -12.0691      1.00000
     97     -12.0655      1.00000
     98     -12.0423      1.00000
     99     -12.0365      1.00000
    100     -12.0324      1.00000
    101     -12.0321      1.00000
    102     -12.0019      1.00000
    103     -11.9853      1.00000
    104     -11.9712      1.00000
    105     -11.9471      1.00000
    106     -11.8927      1.00000
    107     -11.8702      1.00000
    108     -11.7051      1.00000
    109     -11.7014      1.00000
    110     -11.6983      1.00000
    111     -11.6867      1.00000
    112     -11.6766      1.00000
    113     -11.6732      1.00000
    114     -11.6667      1.00000
    115     -11.6643      1.00000
    116     -11.6607      1.00000
    117     -11.6465      1.00000
    118     -11.6382      1.00000
    119     -11.6264      1.00000
    120     -11.6243      1.00000
    121     -11.6190      1.00000
    122     -11.6155      1.00000
    123     -11.6067      1.00000
    124     -11.6021      1.00000
    125     -11.5994      1.00000
    126     -11.5965      1.00000
    127     -11.5905      1.00000
    128     -11.5886      1.00000
    129     -11.5862      1.00000
    130     -11.5846      1.00000
    131     -11.5779      1.00000
    132     -11.5653      1.00000
    133     -11.5602      1.00000
    134     -11.3979      1.00000
    135     -11.3828      1.00000
    136     -11.3509      1.00000
    137     -11.3293      1.00000
    138     -11.0483      1.00000
    139     -10.9954      1.00000
    140     -10.9355      1.00000
    141     -10.9261      1.00000
    142     -10.6759      1.00000
    143     -10.3787      1.00000
    144     -10.0808      1.00000
    145     -10.0746      1.00000
    146     -10.0484      1.00000
    147     -10.0288      1.00000
    148     -10.0129      1.00000
    149      -9.9795      1.00000
    150      -9.9612      1.00000
    151      -9.9418      1.00000
    152      -9.9348      1.00000
    153      -9.9097      1.00000
    154      -9.8488      1.00000
    155      -9.6387      1.00000
    156      -9.6072      1.00000
    157      -9.5706      1.00000
    158      -9.5632      1.00000
    159      -9.5504      1.00000
    160      -9.5145      1.00000
    161      -9.5136      1.00000
    162      -9.5011      1.00000
    163      -9.4959      1.00000
    164      -9.4495      1.00000
    165      -9.4345      1.00000
    166      -9.4304      1.00000
    167      -9.4260      1.00000
    168      -9.3714      1.00000
    169      -9.3643      1.00000
    170      -9.3460      1.00000
    171      -9.2967      1.00000
    172      -9.2885      1.00000
    173      -9.2815      1.00000
    174      -9.2493      1.00000
    175      -9.2421      1.00000
    176      -9.2348      1.00000
    177      -9.2148      1.00000
    178      -9.1611      1.00000
    179      -9.0194      1.00000
    180      -9.0113      1.00000
    181      -9.0068      1.00000
    182      -8.8676      1.00000
    183      -8.8643      1.00000
    184      -8.7844      1.00000
    185      -8.6093      1.00000
    186      -8.4222      1.00000
    187      -8.4087      1.00000
    188      -8.4060      1.00000
    189      -7.7795      1.00000
    190      -7.6755      1.00000
    191      -7.6653      1.00000
    192       0.2595      1.00000
    193       0.2603      1.00000
    194       0.2674      1.00000
    195       0.2679      1.00000
    196       0.2748      1.00000
    197       0.2874      1.00000
    198       1.1654      1.00000
    199       1.1805      1.00000
    200       1.1908      1.00000
    201       1.1996      1.00000
    202       1.2170      1.00000
    203       1.2505      1.00000
    204       1.2528      1.00000
    205       1.2566      1.00000
    206       1.2572      1.00000
    207       1.2618      1.00000
    208       1.2853      1.00000
    209       1.3211      1.00000
    210       1.3255      1.00000
    211       1.3298      1.00000
    212       1.3425      1.00000
    213       1.3441      1.00000
    214       1.3467      1.00000
    215       1.3628      1.00000
    216       1.3724      1.00000
    217       1.3770      1.00000
    218       1.3880      1.00000
    219       1.4025      1.00000
    220       1.4254      1.00000
    221       1.4526      1.00000
    222       1.4607      1.00000
    223       1.4690      1.00000
    224       1.5841      1.00000
    225       1.5924      1.00000
    226       1.6032      1.00000
    227       1.6255      1.00000
    228       1.6306      1.00000
    229       1.6354      1.00000
    230       1.6404      1.00000
    231       1.6420      1.00000
    232       1.6717      1.00000
    233       1.6771      1.00000
    234       1.6804      1.00000
    235       1.6856      1.00000
    236       1.6939      1.00000
    237       1.6980      1.00000
    238       1.7143      1.00000
    239       1.7255      1.00000
    240       1.7266      1.00000
    241       1.7308      1.00000
    242       1.7441      1.00000
    243       1.7468      1.00000
    244       1.7980      1.00000
    245       1.8128      1.00000
    246       1.8255      1.00000
    247       1.8633      1.00000
    248       1.8724      1.00000
    249       1.9011      1.00000
    250       1.9107      1.00000
    251       1.9823      1.00000
    252       1.9890      1.00000
    253       2.0113      1.00000
    254       2.0151      1.00000
    255       2.0361      1.00000
    256       2.0383      1.00000
    257       2.0928      1.00000
    258       2.1075      1.00000
    259       2.1340      1.00000
    260       2.1531      1.00000
    261       2.1886      1.00000
    262       2.1943      1.00000
    263       2.2447      1.00000
    264       2.2503      1.00000
    265       2.2542      1.00000
    266       2.4901      1.00000
    267       2.4983      1.00000
    268       2.5058      1.00000
    269       2.5104      1.00000
    270       2.5175      1.00000
    271       2.5195      1.00000
    272       2.5414      1.00000
    273       2.5518      1.00000
    274       2.5675      1.00000
    275       2.6624      1.00000
    276       2.6844      1.00000
    277       2.7011      1.00000
    278       2.8875      1.00000
    279       2.9636      1.00000
    280       2.9793      1.00000
    281       2.9826      1.00000
    282       3.0032      1.00000
    283       3.0150      1.00000
    284       3.0333      1.00000
    285       3.0452      1.00000
    286       3.0737      1.00000
    287       3.0853      1.00000
    288       3.1110      1.00000
    289       3.1339      1.00000
    290       3.1373      1.00000
    291       3.1610      1.00000
    292       3.1796      1.00000
    293       3.1990      1.00000
    294       3.2054      1.00000
    295       3.2225      1.00000
    296       3.2344      1.00000
    297       3.2454      1.00000
    298       3.2736      1.00000
    299       3.2807      1.00000
    300       3.2842      1.00000
    301       3.2975      1.00000
    302       3.3012      1.00000
    303       3.3067      1.00000
    304       3.3222      1.00000
    305       3.3289      1.00000
    306       3.3311      1.00000
    307       3.3406      1.00000
    308       3.3589      1.00000
    309       3.3692      1.00000
    310       3.3748      1.00000
    311       3.3795      1.00000
    312       3.3984      1.00000
    313       3.4495      1.00000
    314       3.4558      1.00000
    315       3.4610      1.00000
    316       3.4617      1.00000
    317       3.4716      1.00000
    318       3.5188      1.00000
    319       3.5286      1.00000
    320       3.5326      1.00000
    321       3.5507      1.00000
    322       3.5849      1.00000
    323       3.5999      1.00000
    324       3.6086      1.00000
    325       3.6284      1.00000
    326       3.6334      1.00000
    327       3.6752      1.00000
    328       3.7079      1.00000
    329       3.7145      1.00000
    330       3.7329      1.00000
    331       3.7476      1.00000
    332       3.7887      1.00000
    333       3.7933      1.00000
    334       3.8075      1.00000
    335       3.8380      1.00000
    336       3.8463      1.00000
    337       3.8500      1.00000
    338       3.8712      1.00000
    339       3.8738      1.00000
    340       3.8823      1.00000
    341       3.8844      1.00000
    342       3.9027      1.00000
    343       3.9092      1.00000
    344       3.9139      1.00000
    345       3.9167      1.00000
    346       3.9208      1.00000
    347       3.9412      1.00000
    348       3.9426      1.00000
    349       3.9547      1.00000
    350       3.9843      1.00000
    351       4.0035      1.00000
    352       4.0121      1.00000
    353       4.0134      1.00000
    354       4.0932      1.00000
    355       4.1057      1.00000
    356       4.1117      1.00000
    357       4.3137      1.00000
    358       4.3632      1.00000
    359       4.3949      1.00000
    360       4.4019      1.00000
    361       4.4034      1.00000
    362       4.4252      1.00000
    363       4.4416      1.00000
    364       4.4509      1.00000
    365       4.4609      1.00000
    366       4.4739      1.00000
    367       4.4751      1.00000
    368       4.4888      1.00000
    369       4.6386      1.00000
    370       4.6443      1.00000
    371       4.6523      1.00000
    372       4.7073      1.00000
    373       4.7267      1.00000
    374       4.7314      1.00000
    375       4.7328      1.00000
    376       4.7443      1.00000
    377       4.7618      1.00000
    378       4.7765      1.00000
    379       4.7885      1.00000
    380       4.7924      1.00000
    381       7.7173      1.00000
    382       8.4633      0.00000
    383       8.4663      0.00000
    384       8.4807      0.00000
    385       8.4942      0.00000
    386       8.5529      0.00000
    387       8.5634      0.00000
    388       8.5657      0.00000
    389       8.5688      0.00000
    390       8.5715      0.00000
    391       8.5854      0.00000
    392       8.6202      0.00000
    393       8.6297      0.00000
    394       8.6399      0.00000
    395       8.6429      0.00000
    396       8.6454      0.00000
    397       8.6498      0.00000
    398       8.6525      0.00000
    399       8.6533      0.00000
    400       8.6548      0.00000
    401       8.6552      0.00000
    402       8.6582      0.00000
    403       8.6739      0.00000
    404       8.6772      0.00000
    405       8.6796      0.00000
    406       8.6836      0.00000
    407       8.6943      0.00000
    408       8.7045      0.00000
    409       8.7098      0.00000
    410       8.7146      0.00000
    411       8.7378      0.00000
    412       8.7450      0.00000
    413       8.7496      0.00000
    414       8.7605      0.00000
    415       8.7689      0.00000
    416       8.7696      0.00000
    417       8.7718      0.00000
    418       8.7728      0.00000
    419       8.7759      0.00000
    420       8.7774      0.00000
    421       8.7777      0.00000
    422       8.7822      0.00000
    423       8.7846      0.00000
    424       8.7854      0.00000
    425       8.7871      0.00000
    426       8.7881      0.00000
    427       8.7923      0.00000
    428       8.7927      0.00000
    429       8.7955      0.00000
    430       8.8033      0.00000
    431       8.8082      0.00000
    432       8.8127      0.00000
    433       8.8203      0.00000
    434       8.8228      0.00000
    435       8.8250      0.00000
    436       8.8321      0.00000
    437       8.8405      0.00000
    438       8.8423      0.00000
    439       8.8569      0.00000
    440       8.8586      0.00000
    441       8.8646      0.00000
    442       8.8684      0.00000
    443       8.8739      0.00000
    444       8.8776      0.00000
    445       8.8804      0.00000
    446       8.8835      0.00000
    447       8.8859      0.00000
    448       8.8886      0.00000
    449       8.8945      0.00000
    450       8.9015      0.00000
    451       8.9038      0.00000
    452       8.9259      0.00000
    453       8.9346      0.00000
    454       8.9491      0.00000
    455       8.9503      0.00000
    456       8.9589      0.00000
    457       8.9621      0.00000
    458       8.9646      0.00000
    459       8.9713      0.00000
    460       8.9757      0.00000
    461       8.9777      0.00000
    462       8.9785      0.00000
    463       8.9820      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
 21.752 -16.325  -0.009  -0.011   0.011   0.006   0.007  -0.007
-16.325   8.071   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.585   0.005  -0.002  -5.314  -0.004   0.002
 -0.011   0.005   0.005  10.586  -0.001  -0.004  -5.314   0.002
  0.011  -0.005  -0.002  -0.001  10.586   0.002   0.002  -5.316
  0.006  -0.003  -5.314  -0.004   0.002  14.045   0.003  -0.002
  0.007  -0.004  -0.004  -5.314   0.002   0.003  14.045  -0.002
 -0.007   0.004   0.002   0.002  -5.316  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.003  -0.001  -0.003  -0.002   0.000   0.002   0.001  -0.000
 -0.000  -0.000   0.001  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000   0.005   0.003   0.000  -0.003
 -0.006   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.007   0.003   0.001  -0.004  -0.002
  0.002  -0.001  -0.000  -0.006   0.007   0.000   0.003  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.003
 -0.000   0.000   0.013   0.001  -0.001  -0.004  -0.000  -0.000
 -0.001   0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.002
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.000  -0.000   0.001  -0.016   0.000  -0.001   0.005  -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
 -0.001   0.000   0.000   0.000  -0.011   0.000   0.000   0.003
 -0.000   0.000   0.013   0.001  -0.001  -0.004  -0.000  -0.000
 -0.001   0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.002
 -0.001   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
 -0.001   0.000   0.000   0.000  -0.010   0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.747 -16.321  -0.009  -0.011   0.011   0.006   0.007  -0.007
-16.321   8.068   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.582   0.004  -0.002  -5.311  -0.004   0.002
 -0.011   0.005   0.004  10.583  -0.001  -0.004  -5.311   0.002
  0.011  -0.005  -0.002  -0.001  10.582   0.002   0.002  -5.313
  0.006  -0.003  -5.311  -0.004   0.002  14.043   0.003  -0.002
  0.007  -0.004  -0.004  -5.311   0.002   0.003  14.044  -0.002
 -0.007   0.004   0.002   0.002  -5.313  -0.002  -0.002  14.046
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.003  -0.001  -0.003  -0.002   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.002  -0.004  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000   0.005   0.003   0.000  -0.003
 -0.005   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
 -0.000   0.000  -0.003   0.007   0.003   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.007   0.000   0.003  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.003
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.001  -0.000
 -0.001   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.000  -0.000   0.001  -0.016   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   0.003   0.001  -0.000  -0.002  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.001  -0.000
 -0.001   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.000  -0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.003   0.001  -0.000  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.941  -0.007  -0.009   0.010   0.002   0.002  -0.003  -0.014   0.037  -0.002  -0.008   0.006  -0.002   0.008  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.001   0.000   0.005  -0.002   0.002  -0.003  -0.002  -0.000   0.000   0.000
 -0.001  -0.009   0.001   2.059  -0.000  -0.001  -0.082   0.000  -0.003  -0.002  -0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000  -0.000   2.061   0.000   0.000  -0.083  -0.007  -0.003  -0.001  -0.007   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003   0.001  -0.001   0.001   0.001  -0.000   0.000  -0.000
 -0.000   0.002  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.001   0.001   0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.001   0.000   0.003  -0.001   0.001   0.000   0.000
  0.000  -0.014   0.005  -0.003  -0.007  -0.003   0.001   0.003   0.768  -0.005   0.002   0.045  -0.001   0.150  -0.001   0.000
  0.000   0.037  -0.002  -0.002  -0.003   0.001   0.001   0.001  -0.005   0.761  -0.005  -0.012   0.007  -0.001   0.149  -0.001
  0.000  -0.002   0.002  -0.001  -0.001  -0.001   0.000   0.000   0.002  -0.005   0.265  -0.005  -0.003   0.000  -0.001   0.047
  0.000  -0.008  -0.003   0.006  -0.007   0.001  -0.003   0.003   0.045  -0.012  -0.005   0.769  -0.002   0.010  -0.002  -0.001
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.001   0.007  -0.003  -0.002   0.268  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.150  -0.001   0.000   0.010  -0.000   0.031  -0.000   0.000
  0.001   0.008   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.002   0.001  -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   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.010  -0.002  -0.001   0.151  -0.000   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.063   0.263   0.021  -0.009  -0.165  -0.018   0.005   0.040  -0.049   0.022  -0.027  -0.037   0.007  -0.009   0.004
  0.001  -0.054  -0.002  -0.008   0.034   0.002   0.008  -0.039  -0.064   0.091  -0.004  -0.075  -0.004  -0.013   0.019  -0.001
 -0.003  -0.008   0.185  -0.005   0.002  -0.122  -0.007   0.002   0.025  -0.006  -0.009  -0.022  -0.005   0.004   0.000  -0.001
 -0.000   0.049  -0.015  -0.318  -0.001   0.020   0.204   0.001   0.029   0.038  -0.017  -0.046   0.033   0.006   0.007  -0.003
 -0.000   0.037   0.001  -0.014   0.182   0.002   0.006  -0.123  -0.006  -0.022   0.028  -0.019   0.003  -0.000  -0.004   0.005
  0.006  -0.043   0.016   0.017  -0.005  -0.005  -0.005   0.001  -0.004  -0.027   0.006   0.009  -0.027  -0.001  -0.006   0.001
 -0.001  -0.041   0.009  -0.001  -0.232  -0.005  -0.001   0.157   0.012   0.020   0.007  -0.000   0.020   0.002   0.004   0.001
 -0.005   0.072  -0.331  -0.027   0.012   0.187   0.021  -0.007  -0.047   0.056  -0.025   0.028   0.043  -0.008   0.010  -0.005
 -0.001   0.059   0.003   0.012  -0.047  -0.003  -0.010   0.044   0.073  -0.102   0.005   0.084   0.004   0.014  -0.020   0.001
  0.003   0.010  -0.236   0.004  -0.001   0.140   0.008  -0.002  -0.030   0.008   0.010   0.025   0.005  -0.005   0.000   0.002
  0.001  -0.058   0.021   0.402  -0.000  -0.022  -0.232  -0.000  -0.031  -0.044   0.020   0.053  -0.038  -0.006  -0.008   0.004
  0.001  -0.043  -0.000   0.018  -0.232  -0.002  -0.008   0.140   0.009   0.024  -0.030   0.022  -0.005   0.001   0.005  -0.005
 -0.006   0.046  -0.019  -0.019   0.007   0.006   0.006  -0.001   0.003   0.030  -0.007  -0.010   0.031   0.001   0.006  -0.001
  0.000   0.047  -0.012   0.000   0.295   0.006   0.001  -0.179  -0.015  -0.023  -0.008  -0.002  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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   0.000  -0.000  -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  -0.001   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   0.000   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   0.001  -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  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -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   0.001  -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   5.846   0.947   0.786   9.612
    2        2.032   5.847   0.948   0.786   9.613
    3        2.032   5.847   0.946   0.785   9.610
    4        2.031   5.846   0.942   0.780   9.600
    5        2.030   5.845   0.936   0.777   9.588
    6        2.030   5.845   0.935   0.776   9.586
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.815   0.736   1.177   9.801
   10        2.031   5.845   0.937   0.779   9.591
   11        2.030   5.844   0.931   0.774   9.579
   12        2.030   5.844   0.927   0.772   9.573
   13        2.031   5.846   0.941   0.779   9.597
   14        2.032   5.847   0.950   0.787   9.616
   15        2.032   5.847   0.949   0.786   9.615
   16        2.031   5.845   0.936   0.778   9.589
   17        2.073   5.814   0.737   1.177   9.800
   18        2.031   5.845   0.938   0.779   9.593
   19        2.033   5.847   0.953   0.787   9.620
   20        2.041   5.839   1.023   0.812   9.716
   21        2.042   5.840   1.024   0.812   9.717
   22        2.032   5.847   0.952   0.786   9.617
   23        2.032   5.847   0.949   0.784   9.612
   24        2.031   5.844   0.937   0.778   9.590
   25        2.032   5.847   0.949   0.784   9.612
   26        2.032   5.847   0.947   0.785   9.611
   27        2.030   5.844   0.930   0.774   9.578
   28        2.030   5.844   0.930   0.774   9.578
   29        2.032   5.847   0.948   0.784   9.611
   30        2.031   5.843   0.939   0.781   9.595
   31        2.032   5.847   0.951   0.785   9.615
   32        2.031   5.846   0.943   0.781   9.602
   33        1.576   3.503   0.000   0.000   5.079
   34        1.577   3.512   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.086
   36        1.578   3.511   0.000   0.000   5.089
   37        1.578   3.516   0.000   0.000   5.094
   38        1.579   3.513   0.000   0.000   5.091
   39        1.578   3.508   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.080
   41        1.576   3.506   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   5.083
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.512   0.000   0.000   5.089
   47        1.578   3.508   0.000   0.000   5.086
   48        1.576   3.504   0.000   0.000   5.080
   49        1.576   3.503   0.000   0.000   5.080
   50        1.576   3.501   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.083
   52        1.576   3.505   0.000   0.000   5.081
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.092
   55        1.576   3.506   0.000   0.000   5.082
   56        1.576   3.507   0.000   0.000   5.083
   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   3.507   0.000   0.000   5.083
   60        1.578   3.515   0.000   0.000   5.093
   61        1.576   3.506   0.000   0.000   5.082
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.092
   64        1.578   3.520   0.000   0.000   5.098
   65        1.577   3.507   0.000   0.000   5.083
   66        1.576   3.504   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.508   0.000   0.000   5.084
   70        1.577   3.507   0.000   0.000   5.084
   71        1.574   3.496   0.000   0.000   5.071
   72        1.575   3.496   0.000   0.000   5.070
   73        1.576   3.505   0.000   0.000   5.082
   74        1.577   3.507   0.000   0.000   5.084
   75        1.577   3.504   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   3.497   0.000   0.000   5.071
   80        1.575   3.496   0.000   0.000   5.071
   81        1.576   3.504   0.000   0.000   5.080
   82        1.579   3.522   0.000   0.000   5.101
   83        1.574   3.484   0.000   0.000   5.058
   84        1.579   3.522   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.577   3.505   0.000   0.000   5.082
   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   3.505   0.000   0.000   5.082
   90        1.577   3.507   0.000   0.000   5.085
   91        1.577   3.504   0.000   0.000   5.080
   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        1.578   3.509   0.000   0.000   5.086
--------------------------------------------------
tot        164.448 407.953  29.891  25.844 628.136



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.012   0.012
    2       -0.000  -0.000   0.001   0.011   0.012
    3       -0.000  -0.000   0.001   0.011   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.883   0.890
   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  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.010
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.891
   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  -0.001  -0.001
   21       -0.000  -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000   0.000
   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   0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.010
   27       -0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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   0.000   0.000   0.000   0.000
   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   0.000   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  -0.001   0.003   0.001

    CHARGE:  cpu time      0.0745: real time      0.0745
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     54.3973: real time     54.4286
    FORNL :  cpu time      0.6459: real time      0.6460
    STRESS:  cpu time      1.9555: real time      1.9570
    FORCOR:  cpu time      0.2718: real time      0.2718
    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  -18349.85067-18354.46659-18365.17955     3.29685     2.93403    -2.98118
  Hartree  3590.54429  3586.84748  3584.44312    -7.20251     1.23138    -1.69155
  E(xc)   -2770.22040 -2770.22582 -2770.24390     0.11359     0.00745    -0.00243
  Local   -1474.21578 -1465.91049 -1452.24001     5.89432    -4.09330     4.53492
  n-local   724.66590   724.75032   724.88315    -1.40933    -0.15540     0.03908
  augment  -572.52304  -572.50484  -572.85139    -1.50934    -0.04190    -0.00716
  Kinetic 15511.54999 15511.40530 15510.71803     1.09805     0.19057    -0.18939
  Fock     -982.48259  -982.48733  -981.61317     1.84804    -0.06286     0.06621
  -------------------------------------------------------------------------------------
  Total      37.63981    37.58013    38.08838     2.12966     0.00997    -0.23150
  in kB      48.79707    48.71969    49.37860     2.76094     0.01292    -0.30013
  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
 -----------------------------------------------------------------------------------------------
   -.551E+00 -.190E+02 -.190E+02   0.894E-01 0.194E+02 0.195E+02   0.317E+00 -.268E+00 -.309E+00   -.728E-04 -.218E-03 -.553E-03
   0.200E+02 0.269E+01 -.187E+02   -.203E+02 -.216E+01 0.191E+02   0.219E+00 -.415E+00 -.292E+00   0.470E-03 -.240E-03 -.278E-03
   0.201E+02 -.191E+02 -.189E+01   -.205E+02 0.195E+02 0.223E+01   0.264E+00 -.276E+00 -.238E+00   0.346E-03 0.107E-03 -.348E-04
   -.357E+01 -.521E+01 -.457E+01   0.355E+01 0.517E+01 0.483E+01   -.122E-01 -.131E-01 -.147E+00   0.126E-03 0.200E-04 -.292E-03
   -.393E+02 -.389E+02 -.421E+02   0.391E+02 0.388E+02 0.426E+02   0.152E+00 0.169E+00 -.366E+00   -.503E-03 -.689E-04 -.487E-03
   0.394E+02 0.389E+02 -.429E+02   -.392E+02 -.387E+02 0.433E+02   -.189E+00 -.168E+00 -.358E+00   -.255E-03 0.239E-03 -.460E-03
   0.596E+01 0.596E+01 -.581E+01   -.592E+01 -.593E+01 0.614E+01   -.906E-02 -.573E-01 -.171E+00   0.196E-03 0.296E-03 -.388E-03
   -.457E+02 -.453E+02 -.406E+02   0.454E+02 0.449E+02 0.396E+02   0.328E+00 0.242E+00 0.771E+00   -.510E-03 -.308E-03 0.111E-03
   0.111E+03 -.115E+03 -.117E+03   -.112E+03 0.115E+03 0.117E+03   -.132E+00 0.221E+00 0.390E+00   0.932E-03 -.869E-03 0.209E-03
   0.469E+02 0.427E+02 -.405E+02   -.466E+02 -.423E+02 0.395E+02   -.237E+00 -.269E+00 0.715E+00   0.652E-03 0.189E-05 0.437E-04
   0.377E+02 -.462E+02 0.413E+02   -.368E+02 0.459E+02 -.412E+02   -.588E+00 0.173E+00 -.102E+00   -.219E-03 -.135E-03 0.381E-03
   0.451E+02 -.365E+02 0.385E+02   -.449E+02 0.358E+02 -.384E+02   -.142E+00 0.503E+00 -.378E-01   0.473E-03 -.669E-04 0.135E-03
   0.644E+01 -.742E+01 0.784E+01   -.641E+01 0.743E+01 -.771E+01   -.206E-01 0.109E-01 -.164E+00   0.122E-03 -.714E-04 0.228E-03
   -.179E+02 0.640E+00 -.176E+02   0.183E+02 -.104E+01 0.181E+02   -.285E+00 0.333E+00 -.383E+00   0.349E-03 -.779E-04 -.544E-04
   -.132E+01 0.193E+02 -.192E+02   0.173E+01 -.196E+02 0.196E+02   -.321E+00 0.249E+00 -.293E+00   -.244E-03 0.362E-04 -.189E-03
   -.430E+02 -.427E+02 -.398E+02   0.428E+02 0.424E+02 0.389E+02   0.178E+00 0.234E+00 0.663E+00   -.568E-04 -.710E-04 -.122E-03
   -.116E+03 0.115E+03 -.115E+03   0.116E+03 -.115E+03 0.116E+03   0.205E+00 -.187E+00 0.288E+00   -.255E-02 0.161E-02 -.134E-02
   0.423E+02 0.437E+02 -.378E+02   -.419E+02 -.435E+02 0.369E+02   -.235E+00 -.154E+00 0.649E+00   -.149E-03 0.264E-03 -.170E-03
   -.965E+01 -.112E+02 -.118E+01   0.956E+01 0.111E+02 0.589E+00   -.153E-01 -.245E-01 0.464E+00   0.367E-03 -.479E-05 0.287E-04
   -.120E+03 -.123E+03 0.117E+03   0.118E+03 0.121E+03 -.115E+03   0.112E+01 0.111E+01 -.908E+00   -.725E-03 -.754E-03 0.706E-03
   0.116E+03 0.119E+03 0.117E+03   -.115E+03 -.117E+03 -.116E+03   -.998E+00 -.108E+01 -.864E+00   0.592E-03 0.392E-03 0.910E-03
   0.103E+02 0.123E+02 -.434E+00   -.104E+02 -.122E+02 -.164E+00   0.273E-01 -.442E-01 0.433E+00   0.326E-03 0.199E-04 0.207E-03
   -.288E+01 -.123E+02 0.125E+02   0.333E+01 0.123E+02 -.123E+02   -.318E+00 0.389E-05 -.422E-01   -.206E-03 -.863E-06 0.775E-05
   0.407E+02 -.419E+02 0.478E+02   -.399E+02 0.412E+02 -.469E+02   -.569E+00 0.557E+00 -.773E+00   -.208E-03 -.322E-03 0.228E-03
   0.140E+02 0.305E+01 0.158E+02   -.139E+02 -.344E+01 -.155E+02   -.697E-01 0.286E+00 -.188E+00   0.350E-03 0.696E-04 -.344E-04
   -.184E+02 0.206E+02 -.843E+00   0.186E+02 -.209E+02 0.112E+01   -.221E+00 0.190E+00 -.282E+00   0.373E-03 0.117E-04 0.129E-03
   -.486E+02 0.372E+02 0.414E+02   0.482E+02 -.364E+02 -.412E+02   0.339E+00 -.532E+00 -.165E+00   -.865E-04 0.463E-04 0.736E-04
   -.368E+02 0.477E+02 0.407E+02   0.362E+02 -.474E+02 -.406E+02   0.487E+00 -.240E+00 -.105E+00   -.514E-03 0.468E-03 0.147E-03
   -.131E+02 -.108E+01 0.145E+02   0.129E+02 0.150E+01 -.143E+02   0.115E+00 -.340E+00 -.112E+00   0.186E-03 -.739E-04 0.892E-04
   -.428E+02 0.437E+02 0.503E+02   0.421E+02 -.429E+02 -.493E+02   0.640E+00 -.653E+00 -.809E+00   -.366E-03 -.504E-04 0.406E-03
   0.234E+01 0.140E+02 0.140E+02   -.278E+01 -.139E+02 -.139E+02   0.299E+00 -.124E+00 -.130E+00   -.477E-04 0.316E-03 0.234E-03
   -.530E+01 0.759E+01 0.893E+01   0.529E+01 -.762E+01 -.873E+01   -.123E-01 -.514E-01 -.176E+00   0.154E-03 0.216E-03 0.553E-04
   -.194E+01 0.162E+01 0.260E+01   0.219E+01 -.171E+01 -.267E+01   -.198E+00 0.124E-01 0.729E-01   0.135E-03 0.111E-04 0.766E-04
   -.394E+02 0.399E+02 0.889E+01   0.402E+02 -.405E+02 -.918E+01   -.679E+00 0.546E+00 0.248E+00   -.141E-03 0.826E-04 -.110E-03
   -.316E+02 -.122E+02 0.291E+02   0.318E+02 0.133E+02 -.294E+02   -.241E+00 -.951E+00 0.249E+00   -.173E-03 -.461E-04 0.210E-03
   0.278E+02 0.321E+02 0.139E+02   -.278E+02 -.323E+02 -.149E+02   0.133E-01 0.795E-01 0.861E+00   0.239E-03 0.516E-04 0.963E-04
   0.129E+01 -.544E+00 0.379E+01   -.140E+01 0.584E+00 -.412E+01   0.119E+00 -.300E-01 0.348E+00   0.205E-03 0.457E-04 -.635E-04
   -.292E+02 -.311E+02 0.163E+02   0.293E+02 0.313E+02 -.176E+02   -.686E-02 -.126E+00 0.114E+01   -.111E-03 -.214E-03 0.501E-04
   0.258E+02 0.118E+02 0.267E+02   -.256E+02 -.128E+02 -.267E+02   -.171E+00 0.912E+00 -.495E-01   0.207E-03 -.394E-04 0.113E-03
   0.141E+01 0.701E+01 0.726E+01   -.176E+01 -.688E+01 -.724E+01   0.262E+00 -.139E+00 0.147E-01   0.531E-04 0.347E-04 0.259E-04
   -.752E+01 -.268E+01 0.100E+02   0.744E+01 0.318E+01 -.104E+02   0.706E-01 -.414E+00 0.304E+00   0.120E-04 0.115E-03 -.252E-04
   -.129E+01 0.954E+00 -.356E+01   0.151E+01 -.982E+00 0.399E+01   -.192E+00 -.329E-01 -.338E+00   0.221E-03 -.330E-04 -.526E-05
   -.731E+01 0.735E+01 -.593E+01   0.708E+01 -.717E+01 0.658E+01   0.240E+00 -.196E+00 -.613E+00   -.733E-04 0.861E-04 0.640E-04
   -.410E+02 -.584E+01 -.392E+02   0.419E+02 0.594E+01 0.397E+02   -.787E+00 -.107E+00 -.347E+00   -.185E-03 0.164E-03 -.951E-04
   0.552E+00 0.234E+00 0.466E+01   -.600E+00 -.267E+00 -.488E+01   0.205E-01 0.275E-01 0.179E+00   -.231E-03 0.393E-04 0.163E-03
   0.395E+02 -.396E+02 0.816E+01   -.402E+02 0.402E+02 -.824E+01   0.621E+00 -.497E+00 0.482E-01   0.163E-03 -.770E-04 -.241E-04
   0.110E+02 0.296E+02 0.277E+02   -.118E+02 -.295E+02 -.279E+02   0.695E+00 -.226E-01 0.147E+00   -.135E-03 0.121E-03 0.264E-03
   0.769E+01 0.174E+01 0.691E+01   -.779E+01 -.224E+01 -.699E+01   0.111E+00 0.445E+00 0.133E+00   -.477E-04 -.101E-04 0.176E-03
   -.212E+01 -.885E+01 0.708E+01   0.270E+01 0.877E+01 -.713E+01   -.489E+00 0.132E+00 0.112E+00   0.213E-03 0.551E-04 0.408E-04
   -.151E+01 -.326E+00 -.354E+01   0.165E+01 0.403E+00 0.465E+01   -.102E+00 -.916E-01 -.101E+01   -.236E-03 -.239E-04 -.409E-04
   0.873E+01 0.842E+01 -.109E+01   -.886E+01 -.850E+01 0.103E+01   0.130E+00 0.786E-01 0.464E-01   0.124E-04 0.203E-03 -.547E-04
   0.176E+01 -.136E+01 -.200E+01   -.185E+01 0.139E+01 0.220E+01   0.662E-01 -.306E-01 -.154E+00   0.945E-04 0.564E-04 -.674E-04
   -.664E+01 -.904E+01 0.337E+01   0.653E+01 0.914E+01 -.388E+01   0.850E-01 -.121E+00 0.403E+00   -.438E-04 -.276E-05 -.563E-04
   0.402E+02 0.650E+01 -.415E+02   -.409E+02 -.653E+01 0.421E+02   0.611E+00 0.182E-01 -.511E+00   0.290E-03 -.697E-04 -.127E-03
   -.330E+01 0.679E+01 -.862E+01   0.360E+01 -.663E+01 0.857E+01   -.311E+00 -.165E+00 0.600E-01   0.297E-03 0.236E-04 -.336E-04
   -.476E+01 0.516E+01 -.585E+01   0.436E+01 -.563E+01 0.550E+01   0.326E+00 0.439E+00 0.284E+00   -.721E-04 -.631E-04 -.190E-04
   -.133E+02 -.296E+02 0.278E+02   0.145E+02 0.297E+02 -.280E+02   -.103E+01 -.777E-01 0.182E+00   -.103E-03 -.183E-03 0.151E-03
   0.631E+00 -.156E+01 -.182E+01   -.795E+00 0.164E+01 0.198E+01   0.196E+00 -.305E-01 -.167E+00   -.826E-04 -.154E-04 -.743E-04
   0.741E+01 -.724E+01 -.905E+01   -.730E+01 0.713E+01 0.100E+02   -.107E+00 0.596E-01 -.796E+00   0.759E-04 -.174E-03 -.866E-04
   0.700E+01 0.411E+02 -.395E+02   -.724E+01 -.420E+02 0.400E+02   0.180E+00 0.727E+00 -.452E+00   -.199E-03 0.179E-03 -.142E-03
   0.107E+02 -.602E+01 -.904E+01   -.110E+02 0.653E+01 0.910E+01   0.214E+00 -.412E+00 -.580E-01   0.116E-03 -.458E-04 -.140E-03
   0.757E+01 -.846E+01 -.856E+01   -.825E+01 0.845E+01 0.851E+01   0.625E+00 0.325E-01 0.995E-01   0.598E-04 -.217E-04 -.867E-04
   -.480E+01 -.395E+02 -.391E+02   0.466E+01 0.401E+02 0.396E+02   0.945E-01 -.564E+00 -.413E+00   -.251E-03 -.188E-03 -.218E-03
   0.148E+02 -.175E+02 -.159E+02   -.140E+02 0.170E+02 0.153E+02   -.690E+00 0.471E+00 0.556E+00   0.296E-03 -.816E-04 -.115E-03
   0.102E+00 0.669E+00 -.194E+02   -.717E-01 -.680E+00 0.195E+02   -.199E-02 -.129E-01 -.738E-01   0.283E-03 -.128E-04 -.767E-04
   0.458E+01 -.186E+02 0.272E+00   -.473E+01 0.187E+02 -.368E-01   0.138E+00 -.584E-01 -.206E+00   0.121E-03 0.216E-04 -.109E-03
   -.182E+02 -.185E+02 -.166E+02   0.182E+02 0.185E+02 0.164E+02   -.103E+00 0.178E-01 0.199E+00   -.143E-03 -.747E-04 -.114E-03
   -.109E+01 -.129E+01 -.897E+02   0.109E+01 0.143E+01 0.909E+02   0.254E-01 -.113E+00 -.105E+01   -.324E-03 0.368E-04 -.882E-03
   0.176E+02 0.158E+02 -.137E+02   -.176E+02 -.155E+02 0.132E+02   -.438E-01 -.202E+00 0.421E+00   0.326E-04 0.220E-03 -.166E-03
   -.138E+01 0.674E+00 -.298E+01   0.158E+01 -.757E+00 0.301E+01   -.193E+00 0.641E-01 -.130E-02   0.177E-03 0.836E-04 -.477E-04
   -.186E+02 -.815E+02 0.208E+02   0.197E+02 0.817E+02 -.219E+02   -.104E+01 -.149E+00 0.952E+00   -.124E-03 -.442E-03 0.214E-03
   0.822E+02 0.165E+02 0.237E+02   -.825E+02 -.175E+02 -.251E+02   0.265E+00 0.941E+00 0.120E+01   0.546E-03 -.136E-03 0.105E-03
   -.240E+01 0.179E+02 0.198E+01   0.233E+01 -.180E+02 -.205E+01   0.840E-01 0.580E-01 0.838E-01   0.171E-03 0.110E-04 0.730E-04
   0.132E+02 -.161E+02 0.165E+02   -.127E+02 0.158E+02 -.165E+02   -.403E+00 0.303E+00 0.348E-02   -.420E-04 -.112E-03 0.153E-03
   0.357E+01 0.193E+01 0.177E+02   -.398E+01 -.201E+01 -.178E+02   0.355E+00 0.174E-01 0.126E+00   0.901E-04 0.231E-04 0.417E-05
   0.150E+01 0.194E+01 -.272E+01   -.159E+01 -.254E+01 0.307E+01   0.876E-01 0.523E+00 -.295E+00   0.143E-03 -.823E-04 -.506E-04
   -.165E+02 0.169E+02 -.180E+02   0.159E+02 -.163E+02 0.174E+02   0.530E+00 -.569E+00 0.514E+00   -.931E-04 -.389E-04 0.283E-04
   -.232E+01 -.990E+00 -.181E+02   0.249E+01 0.110E+01 0.182E+02   -.170E+00 -.113E+00 -.580E-01   -.127E-03 -.172E-03 -.114E-03
   -.786E+02 -.192E+02 0.187E+02   0.786E+02 0.204E+02 -.197E+02   0.317E-01 -.108E+01 0.835E+00   -.697E-03 0.928E-04 0.173E-04
   0.188E+02 0.799E+02 0.218E+02   -.200E+02 -.799E+02 -.230E+02   0.101E+01 -.178E-01 0.983E+00   -.221E-03 0.714E-03 0.178E-04
   0.170E+02 -.516E+01 0.388E+01   -.171E+02 0.535E+01 -.400E+01   0.637E-01 -.181E+00 0.794E-01   0.552E-04 0.303E-04 0.339E-04
   0.458E+00 -.974E+00 -.251E+01   -.225E+01 -.785E+00 0.445E+01   0.157E+01 0.151E+01 -.167E+01   -.479E-04 -.562E-04 0.104E-04
   0.352E+01 -.196E+01 0.726E+02   -.376E+01 0.206E+01 -.717E+02   0.160E+00 -.944E-01 -.831E+00   -.150E-03 -.141E-03 0.559E-03
   0.101E+01 0.940E+00 0.833E+00   0.591E+00 0.883E+00 0.723E+00   -.135E+01 -.160E+01 -.130E+01   0.186E-03 0.748E-04 0.876E-04
   0.507E+00 0.580E+00 -.309E+01   -.503E+00 -.657E+00 0.376E+01   -.139E-01 0.425E-01 -.560E+00   0.163E-03 -.307E-04 0.892E-04
   -.108E+01 -.180E+02 -.348E+01   0.987E+00 0.182E+02 0.368E+01   0.782E-01 -.166E+00 -.190E+00   -.130E-03 -.429E-04 -.970E-04
   0.193E+02 0.116E+01 0.316E+00   -.195E+02 -.114E+01 -.583E+00   0.207E+00 -.311E-01 0.180E+00   0.131E-04 0.294E-05 -.799E-04
   -.177E+01 0.181E+01 -.193E+01   0.202E+01 -.167E+01 0.213E+01   -.265E+00 -.178E+00 -.177E+00   0.159E-03 0.888E-04 -.827E-04
   -.195E+02 0.337E+01 0.855E+00   0.199E+02 -.340E+01 -.801E+00   -.306E+00 0.332E-01 -.357E-01   -.426E-04 0.242E-05 0.123E-03
   -.126E+02 0.152E+02 0.181E+02   0.120E+02 -.149E+02 -.181E+02   0.540E+00 -.322E+00 0.420E-01   -.127E-03 0.144E-03 0.115E-03
   -.378E+00 -.156E+01 0.173E+02   0.464E+00 0.172E+01 -.175E+02   -.124E+00 -.101E+00 0.228E+00   -.160E-03 0.145E-03 0.551E-04
   -.179E+02 0.161E+01 -.217E+01   0.180E+02 -.190E+01 0.231E+01   -.761E-01 0.230E+00 -.181E+00   -.715E-04 -.316E-04 0.346E-04
   0.494E+00 0.186E+02 -.196E+01   -.444E+00 -.187E+02 0.189E+01   -.556E-01 0.736E-01 0.581E-01   -.116E-03 0.113E-03 0.786E-04
   -.259E+01 -.181E+01 -.188E+01   0.323E+01 0.188E+01 0.202E+01   -.546E+00 -.590E-01 -.123E+00   0.731E-04 0.207E-04 -.101E-03
   -.199E+01 0.265E+01 -.315E+01   0.193E+01 -.299E+01 0.350E+01   0.787E-01 0.289E+00 -.347E+00   -.419E-04 0.366E-04 -.319E-04
 -----------------------------------------------------------------------------------------------
   -.747E+00 0.140E+01 0.590E+01   -.853E-13 -.337E-12 0.308E-12   0.525E+00 -.159E+01 -.367E+01   -.534E-03 0.125E-02 -.379E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37226      0.02402     -0.02401        -0.049085      0.010640      0.156378
      8.06570      2.73330     -0.02752        -0.060352     -0.010078      0.068599
      8.06620      0.02902      2.66341        -0.048734     -0.040064      0.027889
      0.01434      0.04611     10.72125        -0.044154     -0.060250      0.066087
      2.68536      2.71231     -0.01224         0.039035      0.054888      0.015445
      5.37733      5.40331     -0.00424         0.006554     -0.023460      0.014153
      8.06155      8.09100     10.72638         0.029190     -0.042752      0.114752
      2.68575      0.03016      2.66747         0.062852     -0.043497     -0.055634
      5.43285      2.64500      2.58258         0.049595      0.023195      0.069244
      8.05548      5.40455      2.66732        -0.044310      0.074460     -0.077487
      5.36854      0.03959      5.35191         0.126111     -0.030261     -0.024555
      8.04281      2.72362      5.34564        -0.055495     -0.144319      0.008564
      8.05105      0.04649      8.03113         0.000743      0.028210     -0.084956
      0.00388      5.40280     -0.00908        -0.008770      0.038175      0.006941
      2.70188      8.08932     -0.00429        -0.007312     -0.002737      0.073949
      0.00935      2.71041      2.66049        -0.019435      0.005770     -0.043508
      2.62916      5.45209      2.60733         0.040161      0.033704     -0.042591
      5.38140      8.07097      2.67554         0.060878      0.036239     -0.030365
     -0.00837      0.01770      5.34168        -0.117770     -0.042116      0.012833
      2.58511      2.61017      5.43828         0.058973      0.054175     -0.035197
      5.47530      5.49202      5.45167        -0.011676      0.076613     -0.076822
      8.07572      8.10748      5.34956        -0.047608      0.010054     -0.034756
      2.68828      0.01855      8.05628         0.035408     -0.045464      0.071595
      5.37261      2.71048      8.02984         0.050167      0.032199     -0.076062
      8.07481      5.41502      8.06250        -0.010078     -0.023533     -0.008830
      0.00738      8.08922      2.68209         0.002280     -0.021332     -0.094831
      0.00760      5.40312      5.36003         0.091764      0.097479     -0.020568
      2.69352      8.06986      5.36887        -0.009417     -0.072275     -0.045194
     -0.01704      2.73215      8.04706         0.027118     -0.016590      0.064454
      2.67704      5.41216      8.04374         0.051515     -0.003819     -0.068576
      5.37475      8.10387      8.06655        -0.050477     -0.060146     -0.082729
      0.01447      8.09646      8.04674        -0.032911     -0.095680     -0.033839
      9.38955      4.06596      4.00764         0.033691     -0.058312      0.029235
      1.30184      6.78725      4.05837        -0.042979      0.003027      0.006279
      1.33071      4.03767      6.73624        -0.021773     -0.023619     -0.004961
      6.75287      6.78670      4.04234         0.011514     -0.114848     -0.017582
      9.39655      9.42523      3.99939         0.032869      0.016131      0.075462
      1.30704      1.32063      4.03288         0.063438      0.084906     -0.020855
      6.73966      4.08116      6.75331         0.004790      0.046361     -0.062533
      9.42444      6.75209      6.69628        -0.038601     -0.028885      0.026070
      1.35303      9.40177      6.70309         0.007774      0.042071      0.001714
      9.39386      4.08311      9.36506         0.008239     -0.063228      0.047161
      1.35462      6.75171      9.36428         0.043484     -0.043746     -0.048949
      1.27813      4.02183      1.28055         0.000218     -0.023377      0.034940
      4.03072      9.41210      4.02653        -0.018926      0.015539     -0.007458
      6.77106      1.31419      4.03394        -0.013745      0.062705     -0.004833
      4.05995      6.75115      6.75141        -0.014420      0.007288      0.004967
      6.71108      9.44879      6.69148         0.026819      0.016143      0.068236
      9.36575      1.38366      6.67281         0.021166      0.070790      0.078553
      4.02346      4.05727      9.29285         0.026596     -0.018013     -0.054961
      6.71953      6.74984      9.39748         0.012896      0.012144     -0.007243
      9.39572      9.44327      9.36375        -0.002573      0.004264      0.035260
      1.35057      1.38973      9.38954        -0.025352     -0.037044     -0.037248
      6.77918      4.08849      1.28233        -0.005947      0.007749      0.007809
      9.38986      6.74110      1.33737        -0.057858     -0.019719      0.009422
      1.36302      9.44264      1.34443        -0.033094      0.044845     -0.024603
      3.99438      1.34001      6.73299        -0.003062      0.037448      0.011647
      4.02330      9.41537      9.38660         0.067912      0.063519     -0.026480
      6.71258      1.39157      9.33104        -0.020295     -0.041086      0.035918
      4.07686      6.80120      1.29573        -0.020612      0.010034     -0.023852
      6.72155      9.39006      1.33434        -0.044606      0.047298     -0.012612
      9.42231      1.38316      1.31376         0.035983      0.024463      0.058338
      4.00099      1.29973      1.27192        -0.034372      0.016385     -0.000937
      6.76758      1.31706      1.26584        -0.034322      0.074183     -0.011373
      9.39346      4.06147      1.32634         0.034288     -0.015841      0.057360
      9.40200      1.38247      3.99840         0.013950      0.035468      0.005270
      1.35885      1.37276      1.34628        -0.054581      0.015528      0.031007
      4.02376      4.05042      1.30820         0.038222      0.016686     -0.025716
      6.72415      6.72889      1.35386        -0.034098      0.029557     -0.012448
      9.40983      9.42958      1.31514        -0.011613     -0.001659      0.021110
      3.98287      1.48686      4.06023        -0.050093      0.009284     -0.007630
      6.59351      4.09764      4.07146         0.028368      0.062505     -0.029262
      9.39419      6.73997      4.01507         0.029294     -0.042411      0.041490
      6.68039      1.39474      6.67073         0.002855      0.071539      0.075387
      9.39826      4.07422      6.68918        -0.003320     -0.053119     -0.010774
      9.39915      1.39265      9.36088         0.009238     -0.004615      0.017836
      1.31342      6.78875      1.29183        -0.009794     -0.029061      0.024147
      4.04378      9.42022      1.34939        -0.017653     -0.008547     -0.020614
      1.45312      3.99733      4.06338        -0.003775     -0.020539     -0.010181
      4.08293      6.61144      4.08039         0.006549      0.022677     -0.041898
      6.70929      9.41960      4.01728         0.002169     -0.001041     -0.026357
      1.31035      1.34917      6.71946         0.005281     -0.029154      0.020334
      4.03950      4.04150      6.43565        -0.050507      0.008558     -0.016970
      6.74410      6.77732      6.72409         0.046379     -0.007698      0.055627
      9.40159      9.43655      6.68687        -0.007894     -0.020579      0.018226
      4.03842      1.37546      9.36849         0.005185     -0.027481     -0.016810
      6.70679      4.06256      9.38350        -0.003364     -0.003757     -0.057573
      9.40448      6.76765      9.38286        -0.041152     -0.060791      0.000390
      1.35376      9.41490      4.02284        -0.001388      0.030211      0.020600
      1.36843      6.72325      6.70508         0.003690     -0.026721     -0.017258
      4.03561      9.41002      6.70551        -0.048103      0.056804      0.010033
      1.34289      4.07560      9.37901         0.014855     -0.018162     -0.061648
      4.03121      6.73603      9.38609        -0.008513     -0.029029      0.004500
      6.71455      9.43307      9.37723         0.004513      0.005998     -0.000288
      1.34454      9.43695      9.39234         0.021400      0.002546     -0.046804
 -----------------------------------------------------------------------------------
    total drift:                               -0.073918     -0.364473     -0.058347


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.22716147 eV

  energy  without entropy=    -1021.22716147  energy(sigma->0) =    -1021.22716147

 d Force = 0.2559252E-01[-0.787E-02, 0.591E-01]  d Energy = 0.2569661E-01-0.104E-03
 d Force =-0.2553111E+00[-0.868E+00, 0.358E+00]  d Ewald  =-0.2554761E+00 0.165E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9706: real time      3.9725


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.025697  1 .order   -0.025593   -0.059051    0.007866
  (g-gl).g = 0.520E-01      g.g   = 0.518E-01  gl.gl    = 0.117E+00
 g(Force)  = 0.518E-01   g(Stress)= 0.000E+00 ortho     = 0.928E-04
 gamma     =   0.44357
 trial     =   1.14001
 opt step  =   1.00711  (harmonic =   1.00601) maximal distance =0.01397618
 next E    = -1021.227620   (d E  =  -0.02615)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0275: real time      0.1602
    FEWALD:  cpu time      0.0042: real time      0.0042

 real space projection operators:
  total allocation   :      64504.75 KBytes
  max/ min on nodes  :       4812.62       3672.00

    ORTHCH:  cpu time      0.2129: real time      0.2137
     LOOP+:  cpu time    566.8511: real time    567.5404


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2665: real time      0.2666
    SETDIJ:  cpu time      3.6990: real time      3.7010
     EDDAV:  cpu time     25.9278: real time     25.9452
       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     29.9723: real time     29.9916

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.6323869E-02  (-0.3867497E-01)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2517252 magnetization       0.0026025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.18904690
  -Hartree energ DENC   =    -10761.72308816
  -exchange      EXHF   =      2069.64717527
  -V(xc)+E(xc)   XCENC  =      1528.32548689
  PAW double counting   =     61015.42107952   -60407.54499850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.27040274
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22083662 eV

  energy without entropy =    -1021.22083662  energy(sigma->0) =    -1021.22083662
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2970
    SETDIJ:  cpu time      3.7140: real time      3.7161
     EDDAV:  cpu time     27.3860: real time     27.4067
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4599: real time     31.4994

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.6289538E-02  (-0.2953457E-02)
 number of electron     762.0000025 magnetization      -0.0000000
 augmentation part      -16.2519014 magnetization       0.0026366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.18904690
  -Hartree energ DENC   =    -10761.71549330
  -exchange      EXHF   =      2069.64627676
  -V(xc)+E(xc)   XCENC  =      1528.32511720
  PAW double counting   =     61015.67564844   -60407.79961679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.28296956
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22712616 eV

  energy without entropy =    -1021.22712616  energy(sigma->0) =    -1021.22712616
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2944
    SETDIJ:  cpu time      3.7179: real time      3.7201
     EDDAV:  cpu time     27.6878: real time     27.7079
       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     31.7661: real time     31.8016

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.4906297E-03  (-0.2781723E-03)
 number of electron     762.0000025 magnetization      -0.0000000
 augmentation part      -16.2517055 magnetization       0.0026172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.18904690
  -Hartree energ DENC   =    -10761.72851194
  -exchange      EXHF   =      2069.65174606
  -V(xc)+E(xc)   XCENC  =      1528.32615433
  PAW double counting   =     61015.82340465   -60407.94653183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.27778915
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22761679 eV

  energy without entropy =    -1021.22761679  energy(sigma->0) =    -1021.22761679
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2824: real time      0.2953
    SETDIJ:  cpu time      3.7179: real time      3.7200
     EDDAV:  cpu time     28.1714: real time     28.1914
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0835: real time      0.0835
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2575: real time     32.2925

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.2488116E-04  (-0.5636090E-04)
 number of electron     762.0000025 magnetization      -0.0000000
 augmentation part      -16.2515437 magnetization       0.0025766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.18904690
  -Hartree energ DENC   =    -10761.73275053
  -exchange      EXHF   =      2069.65017477
  -V(xc)+E(xc)   XCENC  =      1528.32640709
  PAW double counting   =     61015.88586684   -60408.00901186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.27218931
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22759191 eV

  energy without entropy =    -1021.22759191  energy(sigma->0) =    -1021.22759191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.3020
    SETDIJ:  cpu time      3.7241: real time      3.7259
     EDDAV:  cpu time     27.8868: real time     27.9051
       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     31.9725: real time     32.0123

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.8359755E-05  (-0.2460425E-04)
 number of electron     762.0000025 magnetization      -0.0000000
 augmentation part      -16.2516112 magnetization       0.0025623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.18904690
  -Hartree energ DENC   =    -10761.73283433
  -exchange      EXHF   =      2069.64919620
  -V(xc)+E(xc)   XCENC  =      1528.32630657
  PAW double counting   =     61015.92640282   -60408.05006031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.27052232
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22760027 eV

  energy without entropy =    -1021.22760027  energy(sigma->0) =    -1021.22760027
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2959
    SETDIJ:  cpu time      3.7183: real time      3.7195
     EDDAV:  cpu time     28.1493: real time     28.1685
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2430: real time     32.2646

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.3651954E-05  (-0.8549132E-05)
 number of electron     762.0000025 magnetization      -0.0000000
 augmentation part      -16.2515943 magnetization       0.0025510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.18904690
  -Hartree energ DENC   =    -10761.73622153
  -exchange      EXHF   =      2069.65055489
  -V(xc)+E(xc)   XCENC  =      1528.32654844
  PAW double counting   =     61015.94210141   -60408.06590645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.26859179
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22760392 eV

  energy without entropy =    -1021.22760392  energy(sigma->0) =    -1021.22760392
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2946
    SETDIJ:  cpu time      3.7205: real time      3.7219
     EDDAV:  cpu time     27.7267: real time     27.7463
       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     31.8048: real time     31.8413

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.2763659E-05  (-0.3672523E-05)
 number of electron     762.0000025 magnetization      -0.0000000
 augmentation part      -16.2515937 magnetization       0.0025503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.18904690
  -Hartree energ DENC   =    -10761.73723148
  -exchange      EXHF   =      2069.65004563
  -V(xc)+E(xc)   XCENC  =      1528.32654618
  PAW double counting   =     61015.94489718   -60408.06883493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.26694036
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22760668 eV

  energy without entropy =    -1021.22760668  energy(sigma->0) =    -1021.22760668
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2962
    SETDIJ:  cpu time      3.7180: real time      3.7195
     EDDAV:  cpu time     26.4699: real time     26.4898
       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     30.5477: real time     30.5839

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) :-0.1184500E-05  (-0.1338656E-05)
 number of electron     762.0000025 magnetization      -0.0000000
 augmentation part      -16.2515657 magnetization       0.0025507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.18904690
  -Hartree energ DENC   =    -10761.73857988
  -exchange      EXHF   =      2069.65025083
  -V(xc)+E(xc)   XCENC  =      1528.32661273
  PAW double counting   =     61015.94483585   -60408.06885746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.26578102
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22760787 eV

  energy without entropy =    -1021.22760787  energy(sigma->0) =    -1021.22760787
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2954
    SETDIJ:  cpu time      3.7660: real time      3.7681
     EDDAV:  cpu time     25.9284: real time     25.9456
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.9772: real time     30.0103

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.7777862E-06  (-0.7839500E-06)
 number of electron     762.0000025 magnetization      -0.0000000
 augmentation part      -16.2515657 magnetization       0.0025507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.18904690
  -Hartree energ DENC   =    -10761.73972449
  -exchange      EXHF   =      2069.65016520
  -V(xc)+E(xc)   XCENC  =      1528.32664001
  PAW double counting   =     61015.94167663   -60408.06580995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.26446715
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22760864 eV

  energy without entropy =    -1021.22760864  energy(sigma->0) =    -1021.22760864
  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 -73.5993       2 -73.5986       3 -73.6035       4 -73.6590       5 -73.6478
       6 -73.6441       7 -73.6599       8 -73.6523       9 -69.8208      10 -73.6500
      11 -73.7240      12 -73.7483      13 -73.6846      14 -73.5856      15 -73.5882
      16 -73.6651      17 -69.8295      18 -73.6350      19 -73.6531      20 -73.5519
      21 -73.5270      22 -73.6426      23 -73.6849      24 -73.7132      25 -73.6793
      26 -73.6023      27 -73.7354      28 -73.7314      29 -73.6908      30 -73.7038
      31 -73.6721      32 -73.6722      33 -61.3077      34 -61.1653      35 -61.3349
      36 -61.2841      37 -61.3765      38 -61.3270      39 -61.3277      40 -61.2431
      41 -61.2745      42 -61.3857      43 -61.2244      44 -61.1396      45 -61.2932
      46 -61.1495      47 -61.3206      48 -61.2432      49 -61.2518      50 -61.2886
      51 -61.2757      52 -61.2231      53 -61.2726      54 -61.1288      55 -61.2067
      56 -61.2110      57 -61.3439      58 -61.3807      59 -61.2359      60 -61.1330
      61 -61.2109      62 -61.2300      63 -61.1288      64 -61.2828      65 -61.1776
      66 -61.2110      67 -61.2565      68 -61.0032      69 -61.2224      70 -61.2640
      71 -61.1610      72 -61.1561      73 -61.2112      74 -61.3080      75 -61.2766
      76 -61.3045      77 -61.2734      78 -61.1619      79 -61.1584      80 -61.1345
      81 -61.1899      82 -61.5092      83 -61.2530      84 -61.4881      85 -61.3207
      86 -61.2252      87 -61.2015      88 -61.3023      89 -61.2132      90 -61.3117
      91 -61.2567      92 -61.2138      93 -61.2114      94 -61.3293      95 -61.3109



 E-fermi :   7.9639     XC(G=0):  -9.3667     alpha+bet :-16.8580

 Fermi energy:         7.9639139869

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5306      1.00000
      2     -30.3909      1.00000
      3     -30.3847      1.00000
      4     -30.3801      1.00000
      5     -30.3773      1.00000
      6     -30.3717      1.00000
      7     -30.3431      1.00000
      8     -30.3194      1.00000
      9     -30.3161      1.00000
     10     -30.3148      1.00000
     11     -30.3095      1.00000
     12     -30.3041      1.00000
     13     -30.2970      1.00000
     14     -30.2897      1.00000
     15     -30.2821      1.00000
     16     -30.2806      1.00000
     17     -30.2674      1.00000
     18     -30.2647      1.00000
     19     -30.2570      1.00000
     20     -30.2545      1.00000
     21     -30.2488      1.00000
     22     -30.2289      1.00000
     23     -30.2197      1.00000
     24     -30.2140      1.00000
     25     -30.2072      1.00000
     26     -30.1923      1.00000
     27     -30.1880      1.00000
     28     -30.1861      1.00000
     29     -30.1714      1.00000
     30     -30.1612      1.00000
     31     -28.3417      1.00000
     32     -27.9204      1.00000
     33     -16.1080      1.00000
     34     -16.0448      1.00000
     35     -16.0419      1.00000
     36     -15.7737      1.00000
     37     -15.6975      1.00000
     38     -15.6874      1.00000
     39     -15.6829      1.00000
     40     -15.4270      1.00000
     41     -15.3185      1.00000
     42     -15.3048      1.00000
     43     -15.2892      1.00000
     44     -15.2786      1.00000
     45     -15.2505      1.00000
     46     -15.2400      1.00000
     47     -15.2340      1.00000
     48     -15.2021      1.00000
     49     -15.1923      1.00000
     50     -15.1760      1.00000
     51     -15.1704      1.00000
     52     -15.1673      1.00000
     53     -15.1572      1.00000
     54     -15.1538      1.00000
     55     -15.1511      1.00000
     56     -15.1447      1.00000
     57     -15.1360      1.00000
     58     -15.1333      1.00000
     59     -15.1181      1.00000
     60     -15.1049      1.00000
     61     -15.0933      1.00000
     62     -15.0930      1.00000
     63     -15.0715      1.00000
     64     -15.0196      1.00000
     65     -14.9976      1.00000
     66     -14.9221      1.00000
     67     -14.8986      1.00000
     68     -14.8659      1.00000
     69     -14.5892      1.00000
     70     -14.4499      1.00000
     71     -14.4325      1.00000
     72     -14.4276      1.00000
     73     -14.3860      1.00000
     74     -14.3446      1.00000
     75     -14.3422      1.00000
     76     -14.3183      1.00000
     77     -14.2660      1.00000
     78     -14.2609      1.00000
     79     -14.2498      1.00000
     80     -14.2291      1.00000
     81     -13.8454      1.00000
     82     -13.2830      1.00000
     83     -13.1871      1.00000
     84     -13.1720      1.00000
     85     -13.1578      1.00000
     86     -13.1553      1.00000
     87     -13.1200      1.00000
     88     -13.1154      1.00000
     89     -12.9981      1.00000
     90     -12.7855      1.00000
     91     -12.7757      1.00000
     92     -12.7591      1.00000
     93     -12.7429      1.00000
     94     -12.7330      1.00000
     95     -12.3420      1.00000
     96     -12.0671      1.00000
     97     -12.0655      1.00000
     98     -12.0405      1.00000
     99     -12.0371      1.00000
    100     -12.0344      1.00000
    101     -12.0327      1.00000
    102     -12.0018      1.00000
    103     -11.9842      1.00000
    104     -11.9698      1.00000
    105     -11.9472      1.00000
    106     -11.8918      1.00000
    107     -11.8719      1.00000
    108     -11.7051      1.00000
    109     -11.7013      1.00000
    110     -11.6979      1.00000
    111     -11.6873      1.00000
    112     -11.6766      1.00000
    113     -11.6724      1.00000
    114     -11.6655      1.00000
    115     -11.6634      1.00000
    116     -11.6605      1.00000
    117     -11.6465      1.00000
    118     -11.6383      1.00000
    119     -11.6254      1.00000
    120     -11.6229      1.00000
    121     -11.6175      1.00000
    122     -11.6159      1.00000
    123     -11.6071      1.00000
    124     -11.6017      1.00000
    125     -11.6009      1.00000
    126     -11.5952      1.00000
    127     -11.5903      1.00000
    128     -11.5894      1.00000
    129     -11.5871      1.00000
    130     -11.5859      1.00000
    131     -11.5791      1.00000
    132     -11.5661      1.00000
    133     -11.5606      1.00000
    134     -11.3976      1.00000
    135     -11.3822      1.00000
    136     -11.3480      1.00000
    137     -11.3319      1.00000
    138     -11.0436      1.00000
    139     -11.0027      1.00000
    140     -10.9320      1.00000
    141     -10.9243      1.00000
    142     -10.6758      1.00000
    143     -10.3816      1.00000
    144     -10.0812      1.00000
    145     -10.0742      1.00000
    146     -10.0493      1.00000
    147     -10.0292      1.00000
    148     -10.0134      1.00000
    149      -9.9798      1.00000
    150      -9.9604      1.00000
    151      -9.9389      1.00000
    152      -9.9346      1.00000
    153      -9.9114      1.00000
    154      -9.8512      1.00000
    155      -9.6353      1.00000
    156      -9.6055      1.00000
    157      -9.5724      1.00000
    158      -9.5605      1.00000
    159      -9.5497      1.00000
    160      -9.5143      1.00000
    161      -9.5128      1.00000
    162      -9.5006      1.00000
    163      -9.4964      1.00000
    164      -9.4500      1.00000
    165      -9.4355      1.00000
    166      -9.4284      1.00000
    167      -9.4247      1.00000
    168      -9.3721      1.00000
    169      -9.3649      1.00000
    170      -9.3463      1.00000
    171      -9.2950      1.00000
    172      -9.2896      1.00000
    173      -9.2835      1.00000
    174      -9.2504      1.00000
    175      -9.2424      1.00000
    176      -9.2327      1.00000
    177      -9.2147      1.00000
    178      -9.1615      1.00000
    179      -9.0206      1.00000
    180      -9.0118      1.00000
    181      -9.0018      1.00000
    182      -8.8701      1.00000
    183      -8.8653      1.00000
    184      -8.7874      1.00000
    185      -8.6063      1.00000
    186      -8.4243      1.00000
    187      -8.4099      1.00000
    188      -8.4062      1.00000
    189      -7.7791      1.00000
    190      -7.6761      1.00000
    191      -7.6657      1.00000
    192       0.2601      1.00000
    193       0.2610      1.00000
    194       0.2677      1.00000
    195       0.2680      1.00000
    196       0.2748      1.00000
    197       0.2872      1.00000
    198       1.1667      1.00000
    199       1.1817      1.00000
    200       1.1909      1.00000
    201       1.2001      1.00000
    202       1.2173      1.00000
    203       1.2505      1.00000
    204       1.2525      1.00000
    205       1.2566      1.00000
    206       1.2571      1.00000
    207       1.2619      1.00000
    208       1.2859      1.00000
    209       1.3224      1.00000
    210       1.3249      1.00000
    211       1.3300      1.00000
    212       1.3428      1.00000
    213       1.3440      1.00000
    214       1.3481      1.00000
    215       1.3613      1.00000
    216       1.3723      1.00000
    217       1.3763      1.00000
    218       1.3890      1.00000
    219       1.4035      1.00000
    220       1.4249      1.00000
    221       1.4544      1.00000
    222       1.4601      1.00000
    223       1.4697      1.00000
    224       1.5848      1.00000
    225       1.5926      1.00000
    226       1.6027      1.00000
    227       1.6269      1.00000
    228       1.6302      1.00000
    229       1.6358      1.00000
    230       1.6401      1.00000
    231       1.6419      1.00000
    232       1.6715      1.00000
    233       1.6779      1.00000
    234       1.6806      1.00000
    235       1.6851      1.00000
    236       1.6936      1.00000
    237       1.6983      1.00000
    238       1.7153      1.00000
    239       1.7254      1.00000
    240       1.7263      1.00000
    241       1.7306      1.00000
    242       1.7448      1.00000
    243       1.7461      1.00000
    244       1.7975      1.00000
    245       1.8132      1.00000
    246       1.8252      1.00000
    247       1.8623      1.00000
    248       1.8723      1.00000
    249       1.9009      1.00000
    250       1.9108      1.00000
    251       1.9820      1.00000
    252       1.9884      1.00000
    253       2.0122      1.00000
    254       2.0154      1.00000
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    275       2.6634      1.00000
    276       2.6860      1.00000
    277       2.6988      1.00000
    278       2.8865      1.00000
    279       2.9638      1.00000
    280       2.9788      1.00000
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    282       3.0038      1.00000
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    298       3.2732      1.00000
    299       3.2801      1.00000
    300       3.2838      1.00000
    301       3.2963      1.00000
    302       3.3023      1.00000
    303       3.3075      1.00000
    304       3.3228      1.00000
    305       3.3286      1.00000
    306       3.3317      1.00000
    307       3.3406      1.00000
    308       3.3595      1.00000
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    336       3.8457      1.00000
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    340       3.8819      1.00000
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    450       8.9020      0.00000
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    463       8.9807      0.00000
    464       8.9889      0.00000
 Fermi energy:         7.9638715131

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5305      1.00000
      2     -30.3907      1.00000
      3     -30.3847      1.00000
      4     -30.3802      1.00000
      5     -30.3772      1.00000
      6     -30.3715      1.00000
      7     -30.3431      1.00000
      8     -30.3194      1.00000
      9     -30.3159      1.00000
     10     -30.3148      1.00000
     11     -30.3095      1.00000
     12     -30.3041      1.00000
     13     -30.2967      1.00000
     14     -30.2897      1.00000
     15     -30.2820      1.00000
     16     -30.2806      1.00000
     17     -30.2669      1.00000
     18     -30.2641      1.00000
     19     -30.2571      1.00000
     20     -30.2544      1.00000
     21     -30.2489      1.00000
     22     -30.2289      1.00000
     23     -30.2197      1.00000
     24     -30.2143      1.00000
     25     -30.2075      1.00000
     26     -30.1921      1.00000
     27     -30.1872      1.00000
     28     -30.1848      1.00000
     29     -30.1724      1.00000
     30     -30.1623      1.00000
     31     -28.3485      1.00000
     32     -27.9142      1.00000
     33     -16.1080      1.00000
     34     -16.0448      1.00000
     35     -16.0419      1.00000
     36     -15.7737      1.00000
     37     -15.6975      1.00000
     38     -15.6874      1.00000
     39     -15.6829      1.00000
     40     -15.4270      1.00000
     41     -15.3185      1.00000
     42     -15.3048      1.00000
     43     -15.2891      1.00000
     44     -15.2786      1.00000
     45     -15.2505      1.00000
     46     -15.2400      1.00000
     47     -15.2341      1.00000
     48     -15.2022      1.00000
     49     -15.1925      1.00000
     50     -15.1761      1.00000
     51     -15.1704      1.00000
     52     -15.1670      1.00000
     53     -15.1571      1.00000
     54     -15.1539      1.00000
     55     -15.1510      1.00000
     56     -15.1445      1.00000
     57     -15.1358      1.00000
     58     -15.1334      1.00000
     59     -15.1181      1.00000
     60     -15.1050      1.00000
     61     -15.0938      1.00000
     62     -15.0929      1.00000
     63     -15.0715      1.00000
     64     -15.0194      1.00000
     65     -14.9976      1.00000
     66     -14.9213      1.00000
     67     -14.8992      1.00000
     68     -14.8658      1.00000
     69     -14.5895      1.00000
     70     -14.4499      1.00000
     71     -14.4326      1.00000
     72     -14.4274      1.00000
     73     -14.3860      1.00000
     74     -14.3444      1.00000
     75     -14.3423      1.00000
     76     -14.3187      1.00000
     77     -14.2682      1.00000
     78     -14.2601      1.00000
     79     -14.2478      1.00000
     80     -14.2298      1.00000
     81     -13.8456      1.00000
     82     -13.2830      1.00000
     83     -13.1871      1.00000
     84     -13.1720      1.00000
     85     -13.1579      1.00000
     86     -13.1553      1.00000
     87     -13.1201      1.00000
     88     -13.1156      1.00000
     89     -12.9981      1.00000
     90     -12.7856      1.00000
     91     -12.7755      1.00000
     92     -12.7596      1.00000
     93     -12.7429      1.00000
     94     -12.7329      1.00000
     95     -12.3420      1.00000
     96     -12.0671      1.00000
     97     -12.0655      1.00000
     98     -12.0410      1.00000
     99     -12.0369      1.00000
    100     -12.0334      1.00000
    101     -12.0331      1.00000
    102     -12.0018      1.00000
    103     -11.9841      1.00000
    104     -11.9696      1.00000
    105     -11.9470      1.00000
    106     -11.8918      1.00000
    107     -11.8721      1.00000
    108     -11.7051      1.00000
    109     -11.7012      1.00000
    110     -11.6980      1.00000
    111     -11.6870      1.00000
    112     -11.6764      1.00000
    113     -11.6722      1.00000
    114     -11.6657      1.00000
    115     -11.6636      1.00000
    116     -11.6602      1.00000
    117     -11.6465      1.00000
    118     -11.6384      1.00000
    119     -11.6252      1.00000
    120     -11.6230      1.00000
    121     -11.6175      1.00000
    122     -11.6159      1.00000
    123     -11.6065      1.00000
    124     -11.6016      1.00000
    125     -11.6006      1.00000
    126     -11.5954      1.00000
    127     -11.5899      1.00000
    128     -11.5895      1.00000
    129     -11.5876      1.00000
    130     -11.5857      1.00000
    131     -11.5794      1.00000
    132     -11.5658      1.00000
    133     -11.5607      1.00000
    134     -11.3974      1.00000
    135     -11.3830      1.00000
    136     -11.3508      1.00000
    137     -11.3282      1.00000
    138     -11.0464      1.00000
    139     -10.9962      1.00000
    140     -10.9359      1.00000
    141     -10.9261      1.00000
    142     -10.6782      1.00000
    143     -10.3795      1.00000
    144     -10.0812      1.00000
    145     -10.0742      1.00000
    146     -10.0494      1.00000
    147     -10.0292      1.00000
    148     -10.0127      1.00000
    149      -9.9797      1.00000
    150      -9.9598      1.00000
    151      -9.9407      1.00000
    152      -9.9347      1.00000
    153      -9.9102      1.00000
    154      -9.8479      1.00000
    155      -9.6396      1.00000
    156      -9.6064      1.00000
    157      -9.5714      1.00000
    158      -9.5623      1.00000
    159      -9.5507      1.00000
    160      -9.5144      1.00000
    161      -9.5129      1.00000
    162      -9.5002      1.00000
    163      -9.4969      1.00000
    164      -9.4487      1.00000
    165      -9.4340      1.00000
    166      -9.4309      1.00000
    167      -9.4259      1.00000
    168      -9.3714      1.00000
    169      -9.3650      1.00000
    170      -9.3463      1.00000
    171      -9.2964      1.00000
    172      -9.2883      1.00000
    173      -9.2819      1.00000
    174      -9.2488      1.00000
    175      -9.2419      1.00000
    176      -9.2339      1.00000
    177      -9.2139      1.00000
    178      -9.1615      1.00000
    179      -9.0182      1.00000
    180      -9.0118      1.00000
    181      -9.0088      1.00000
    182      -8.8674      1.00000
    183      -8.8634      1.00000
    184      -8.7853      1.00000
    185      -8.6098      1.00000
    186      -8.4229      1.00000
    187      -8.4092      1.00000
    188      -8.4062      1.00000
    189      -7.7797      1.00000
    190      -7.6756      1.00000
    191      -7.6658      1.00000
    192       0.2600      1.00000
    193       0.2608      1.00000
    194       0.2677      1.00000
    195       0.2680      1.00000
    196       0.2749      1.00000
    197       0.2872      1.00000
    198       1.1667      1.00000
    199       1.1816      1.00000
    200       1.1910      1.00000
    201       1.2000      1.00000
    202       1.2173      1.00000
    203       1.2510      1.00000
    204       1.2524      1.00000
    205       1.2564      1.00000
    206       1.2568      1.00000
    207       1.2619      1.00000
    208       1.2858      1.00000
    209       1.3223      1.00000
    210       1.3249      1.00000
    211       1.3300      1.00000
    212       1.3429      1.00000
    213       1.3440      1.00000
    214       1.3478      1.00000
    215       1.3612      1.00000
    216       1.3723      1.00000
    217       1.3763      1.00000
    218       1.3889      1.00000
    219       1.4031      1.00000
    220       1.4248      1.00000
    221       1.4544      1.00000
    222       1.4610      1.00000
    223       1.4690      1.00000
    224       1.5847      1.00000
    225       1.5928      1.00000
    226       1.6026      1.00000
    227       1.6260      1.00000
    228       1.6303      1.00000
    229       1.6360      1.00000
    230       1.6401      1.00000
    231       1.6423      1.00000
    232       1.6714      1.00000
    233       1.6777      1.00000
    234       1.6809      1.00000
    235       1.6852      1.00000
    236       1.6937      1.00000
    237       1.6982      1.00000
    238       1.7152      1.00000
    239       1.7252      1.00000
    240       1.7264      1.00000
    241       1.7305      1.00000
    242       1.7446      1.00000
    243       1.7463      1.00000
    244       1.7975      1.00000
    245       1.8132      1.00000
    246       1.8249      1.00000
    247       1.8631      1.00000
    248       1.8715      1.00000
    249       1.9009      1.00000
    250       1.9108      1.00000
    251       1.9820      1.00000
    252       1.9882      1.00000
    253       2.0121      1.00000
    254       2.0155      1.00000
    255       2.0353      1.00000
    256       2.0377      1.00000
    257       2.0931      1.00000
    258       2.1070      1.00000
    259       2.1341      1.00000
    260       2.1536      1.00000
    261       2.1884      1.00000
    262       2.1937      1.00000
    263       2.2443      1.00000
    264       2.2502      1.00000
    265       2.2542      1.00000
    266       2.4902      1.00000
    267       2.4980      1.00000
    268       2.5058      1.00000
    269       2.5106      1.00000
    270       2.5179      1.00000
    271       2.5196      1.00000
    272       2.5416      1.00000
    273       2.5516      1.00000
    274       2.5675      1.00000
    275       2.6635      1.00000
    276       2.6850      1.00000
    277       2.6996      1.00000
    278       2.8865      1.00000
    279       2.9637      1.00000
    280       2.9787      1.00000
    281       2.9817      1.00000
    282       3.0038      1.00000
    283       3.0157      1.00000
    284       3.0338      1.00000
    285       3.0449      1.00000
    286       3.0738      1.00000
    287       3.0864      1.00000
    288       3.1119      1.00000
    289       3.1340      1.00000
    290       3.1371      1.00000
    291       3.1606      1.00000
    292       3.1806      1.00000
    293       3.1995      1.00000
    294       3.2049      1.00000
    295       3.2226      1.00000
    296       3.2344      1.00000
    297       3.2451      1.00000
    298       3.2740      1.00000
    299       3.2807      1.00000
    300       3.2831      1.00000
    301       3.2963      1.00000
    302       3.3024      1.00000
    303       3.3069      1.00000
    304       3.3223      1.00000
    305       3.3284      1.00000
    306       3.3316      1.00000
    307       3.3408      1.00000
    308       3.3588      1.00000
    309       3.3695      1.00000
    310       3.3750      1.00000
    311       3.3787      1.00000
    312       3.3985      1.00000
    313       3.4497      1.00000
    314       3.4553      1.00000
    315       3.4608      1.00000
    316       3.4612      1.00000
    317       3.4717      1.00000
    318       3.5191      1.00000
    319       3.5279      1.00000
    320       3.5324      1.00000
    321       3.5512      1.00000
    322       3.5844      1.00000
    323       3.6002      1.00000
    324       3.6080      1.00000
    325       3.6278      1.00000
    326       3.6328      1.00000
    327       3.6756      1.00000
    328       3.7095      1.00000
    329       3.7155      1.00000
    330       3.7326      1.00000
    331       3.7474      1.00000
    332       3.7882      1.00000
    333       3.7938      1.00000
    334       3.8072      1.00000
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    349       3.9547      1.00000
    350       3.9834      1.00000
    351       4.0024      1.00000
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    384       8.4814      0.00000
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    399       8.6536      0.00000
    400       8.6548      0.00000
    401       8.6552      0.00000
    402       8.6589      0.00000
    403       8.6747      0.00000
    404       8.6776      0.00000
    405       8.6798      0.00000
    406       8.6836      0.00000
    407       8.6955      0.00000
    408       8.7042      0.00000
    409       8.7112      0.00000
    410       8.7149      0.00000
    411       8.7380      0.00000
    412       8.7453      0.00000
    413       8.7501      0.00000
    414       8.7614      0.00000
    415       8.7700      0.00000
    416       8.7702      0.00000
    417       8.7724      0.00000
    418       8.7731      0.00000
    419       8.7769      0.00000
    420       8.7777      0.00000
    421       8.7782      0.00000
    422       8.7831      0.00000
    423       8.7849      0.00000
    424       8.7863      0.00000
    425       8.7879      0.00000
    426       8.7885      0.00000
    427       8.7925      0.00000
    428       8.7927      0.00000
    429       8.7956      0.00000
    430       8.8040      0.00000
    431       8.8084      0.00000
    432       8.8130      0.00000
    433       8.8203      0.00000
    434       8.8230      0.00000
    435       8.8248      0.00000
    436       8.8321      0.00000
    437       8.8407      0.00000
    438       8.8422      0.00000
    439       8.8566      0.00000
    440       8.8583      0.00000
    441       8.8648      0.00000
    442       8.8680      0.00000
    443       8.8738      0.00000
    444       8.8778      0.00000
    445       8.8805      0.00000
    446       8.8841      0.00000
    447       8.8860      0.00000
    448       8.8882      0.00000
    449       8.8946      0.00000
    450       8.9018      0.00000
    451       8.9038      0.00000
    452       8.9266      0.00000
    453       8.9354      0.00000
    454       8.9499      0.00000
    455       8.9502      0.00000
    456       8.9604      0.00000
    457       8.9632      0.00000
    458       8.9648      0.00000
    459       8.9720      0.00000
    460       8.9754      0.00000
    461       8.9778      0.00000
    462       8.9791      0.00000
    463       8.9811      0.00000
    464       8.9876      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 -16.325  -0.008  -0.011   0.011   0.005   0.007  -0.007
-16.325   8.071   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.008   0.004  10.585   0.005  -0.002  -5.313  -0.004   0.002
 -0.011   0.005   0.005  10.585  -0.001  -0.004  -5.314   0.002
  0.011  -0.005  -0.002  -0.001  10.586   0.002   0.002  -5.316
  0.005  -0.003  -5.313  -0.004   0.002  14.045   0.003  -0.002
  0.007  -0.004  -0.004  -5.314   0.002   0.003  14.045  -0.002
 -0.007   0.004   0.002   0.002  -5.316  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.003  -0.001  -0.003  -0.002   0.000   0.002   0.001  -0.000
 -0.000  -0.000   0.001  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000   0.005   0.003   0.000  -0.002
 -0.006   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.007   0.003   0.001  -0.004  -0.002
  0.002  -0.001  -0.000  -0.006   0.006   0.000   0.003  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.003
 -0.000   0.000   0.013   0.001  -0.001  -0.004  -0.000  -0.000
 -0.001   0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.002
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.000   0.001  -0.016   0.000  -0.001   0.005  -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
 -0.001   0.000   0.000   0.000  -0.011   0.000   0.000   0.003
 -0.000   0.000   0.013   0.001  -0.001  -0.004  -0.000  -0.000
 -0.001   0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.002
 -0.001   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  -0.000
  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
 -0.001   0.000   0.000   0.000  -0.010   0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.746 -16.320  -0.008  -0.011   0.011   0.005   0.007  -0.007
-16.320   8.067   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.008   0.004  10.581   0.004  -0.002  -5.311  -0.004   0.002
 -0.011   0.005   0.004  10.582  -0.001  -0.004  -5.311   0.002
  0.011  -0.005  -0.002  -0.001  10.581   0.002   0.002  -5.313
  0.005  -0.003  -5.311  -0.004   0.002  14.043   0.003  -0.002
  0.007  -0.004  -0.004  -5.311   0.002   0.003  14.043  -0.002
 -0.007   0.004   0.002   0.002  -5.313  -0.002  -0.002  14.046
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.003  -0.001  -0.003  -0.002   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.002  -0.004  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000   0.005   0.003   0.000  -0.003
 -0.006   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
 -0.000   0.000  -0.003   0.007   0.003   0.001  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.007   0.000   0.003  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.003
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.001  -0.000
 -0.001   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.000   0.001  -0.016   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   0.003   0.001  -0.000  -0.002  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.001  -0.000
 -0.001   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.003   0.001  -0.000  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.941  -0.007  -0.009   0.010   0.002   0.003  -0.003  -0.014   0.038  -0.002  -0.008   0.006  -0.002   0.008  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.001   0.000   0.005  -0.002   0.002  -0.003  -0.002  -0.000   0.000   0.000
 -0.001  -0.009   0.001   2.059  -0.000  -0.001  -0.082   0.000  -0.003  -0.002  -0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000  -0.000   2.061   0.000   0.000  -0.083  -0.007  -0.003  -0.001  -0.007   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003   0.001  -0.001   0.001   0.001  -0.000   0.000  -0.000
 -0.000   0.003  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.001   0.001  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.019   0.003   0.002   0.000   0.003  -0.001   0.001   0.000   0.000
  0.000  -0.014   0.005  -0.003  -0.007  -0.003   0.001   0.003   0.768  -0.005   0.002   0.045  -0.002   0.151  -0.001   0.000
  0.000   0.038  -0.002  -0.002  -0.003   0.001   0.001   0.002  -0.005   0.762  -0.005  -0.012   0.008  -0.001   0.149  -0.001
  0.000  -0.002   0.002  -0.001  -0.001  -0.001  -0.000   0.000   0.002  -0.005   0.265  -0.005  -0.003   0.000  -0.001   0.047
  0.000  -0.008  -0.003   0.006  -0.007   0.001  -0.003   0.003   0.045  -0.012  -0.005   0.769  -0.002   0.010  -0.002  -0.001
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.008  -0.003  -0.002   0.268  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.151  -0.001   0.000   0.010  -0.000   0.031  -0.000   0.000
  0.001   0.008   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.002   0.001  -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   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000   0.001   0.010  -0.002  -0.001   0.151  -0.000   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.062   0.263   0.021  -0.009  -0.165  -0.018   0.005   0.040  -0.051   0.022  -0.027  -0.036   0.007  -0.010   0.004
  0.001  -0.055  -0.001  -0.008   0.034   0.002   0.008  -0.040  -0.070   0.092  -0.004  -0.074  -0.004  -0.014   0.019  -0.001
 -0.003  -0.007   0.186  -0.005   0.002  -0.123  -0.007   0.002   0.026  -0.006  -0.009  -0.022  -0.004   0.005  -0.000  -0.001
 -0.001   0.052  -0.015  -0.318  -0.001   0.020   0.204   0.001   0.029   0.038  -0.018  -0.046   0.033   0.006   0.007  -0.003
 -0.000   0.038   0.001  -0.014   0.182   0.002   0.006  -0.123  -0.005  -0.022   0.028  -0.019   0.003  -0.000  -0.004   0.005
  0.006  -0.042   0.016   0.017  -0.006  -0.005  -0.005   0.001  -0.003  -0.026   0.006   0.009  -0.028  -0.001  -0.006   0.001
 -0.001  -0.041   0.009  -0.001  -0.232  -0.005  -0.000   0.157   0.013   0.021   0.007   0.001   0.020   0.002   0.004   0.001
 -0.004   0.070  -0.331  -0.028   0.012   0.188   0.021  -0.007  -0.046   0.058  -0.026   0.028   0.043  -0.008   0.011  -0.005
 -0.001   0.059   0.003   0.012  -0.047  -0.002  -0.010   0.044   0.079  -0.102   0.005   0.082   0.003   0.015  -0.021   0.001
  0.004   0.009  -0.236   0.004  -0.001   0.140   0.008  -0.002  -0.030   0.009   0.009   0.025   0.005  -0.005   0.000   0.002
  0.001  -0.060   0.021   0.402   0.000  -0.022  -0.233  -0.000  -0.031  -0.044   0.021   0.053  -0.038  -0.006  -0.008   0.004
  0.001  -0.043  -0.000   0.018  -0.232  -0.002  -0.008   0.141   0.008   0.024  -0.031   0.022  -0.005   0.000   0.005  -0.005
 -0.006   0.046  -0.019  -0.019   0.007   0.006   0.006  -0.001   0.003   0.029  -0.007  -0.010   0.033   0.001   0.006  -0.001
  0.000   0.047  -0.012   0.001   0.295   0.006   0.001  -0.179  -0.016  -0.023  -0.008  -0.004  -0.022  -0.003  -0.005  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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   0.000  -0.000  -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  -0.001   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   0.000   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   0.001  -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  -0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -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   0.001  -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   0.947   0.786   9.613
    2        2.032   5.847   0.947   0.786   9.612
    3        2.032   5.846   0.946   0.785   9.609
    4        2.031   5.846   0.942   0.780   9.600
    5        2.030   5.845   0.936   0.777   9.587
    6        2.030   5.845   0.935   0.776   9.586
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.815   0.737   1.177   9.801
   10        2.031   5.845   0.937   0.779   9.591
   11        2.030   5.844   0.930   0.774   9.579
   12        2.030   5.844   0.927   0.772   9.572
   13        2.031   5.846   0.941   0.779   9.598
   14        2.032   5.847   0.949   0.787   9.615
   15        2.032   5.847   0.949   0.786   9.614
   16        2.031   5.845   0.936   0.778   9.590
   17        2.072   5.814   0.737   1.177   9.800
   18        2.031   5.845   0.938   0.779   9.593
   19        2.033   5.847   0.953   0.787   9.620
   20        2.041   5.839   1.024   0.812   9.716
   21        2.042   5.840   1.024   0.812   9.717
   22        2.033   5.847   0.952   0.786   9.617
   23        2.032   5.847   0.950   0.784   9.613
   24        2.031   5.844   0.938   0.778   9.591
   25        2.032   5.847   0.950   0.784   9.613
   26        2.032   5.847   0.947   0.785   9.610
   27        2.030   5.844   0.930   0.774   9.578
   28        2.030   5.844   0.930   0.774   9.578
   29        2.032   5.847   0.948   0.784   9.610
   30        2.031   5.843   0.940   0.781   9.595
   31        2.032   5.847   0.951   0.784   9.615
   32        2.031   5.846   0.943   0.781   9.601
   33        1.576   3.502   0.000   0.000   5.078
   34        1.577   3.512   0.000   0.000   5.090
   35        1.578   3.508   0.000   0.000   5.086
   36        1.578   3.511   0.000   0.000   5.089
   37        1.578   3.516   0.000   0.000   5.094
   38        1.578   3.512   0.000   0.000   5.091
   39        1.578   3.508   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.080
   41        1.576   3.506   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   5.083
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.512   0.000   0.000   5.089
   47        1.578   3.509   0.000   0.000   5.086
   48        1.576   3.504   0.000   0.000   5.081
   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   3.506   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.092
   55        1.576   3.506   0.000   0.000   5.082
   56        1.577   3.507   0.000   0.000   5.083
   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   3.507   0.000   0.000   5.083
   60        1.578   3.515   0.000   0.000   5.093
   61        1.576   3.506   0.000   0.000   5.083
   62        1.577   3.507   0.000   0.000   5.084
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.098
   65        1.577   3.506   0.000   0.000   5.083
   66        1.576   3.504   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.508   0.000   0.000   5.085
   70        1.577   3.507   0.000   0.000   5.084
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.496   0.000   0.000   5.070
   73        1.576   3.505   0.000   0.000   5.081
   74        1.577   3.507   0.000   0.000   5.084
   75        1.577   3.504   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   3.506   0.000   0.000   5.082
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.496   0.000   0.000   5.071
   81        1.577   3.504   0.000   0.000   5.081
   82        1.579   3.522   0.000   0.000   5.101
   83        1.574   3.484   0.000   0.000   5.058
   84        1.579   3.522   0.000   0.000   5.100
   85        1.578   3.509   0.000   0.000   5.086
   86        1.577   3.505   0.000   0.000   5.082
   87        1.577   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.086
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.507   0.000   0.000   5.085
   91        1.577   3.504   0.000   0.000   5.080
   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   3.509   0.000   0.000   5.087
   95        1.578   3.509   0.000   0.000   5.086
--------------------------------------------------
tot        164.448 407.954  29.892  25.844 628.138



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.012   0.012
    2       -0.000  -0.000   0.001   0.011   0.012
    3       -0.000  -0.000   0.001   0.011   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.883   0.890
   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  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.891
   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  -0.001  -0.001
   21       -0.000  -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000   0.000   0.000
   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   0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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   0.000   0.000   0.000   0.000
   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   0.000   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  -0.001   0.003   0.001

    CHARGE:  cpu time      0.0752: real time      0.0752
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     55.6437: real time     55.6776
    FORNL :  cpu time      0.6476: real time      0.6476
    STRESS:  cpu time      1.9655: real time      1.9672
    FORCOR:  cpu time      0.2715: real time      0.2715
    FORHAR:  cpu time      0.0244: real time      0.0244
    MIXING:  cpu time      0.0008: real time      0.0008
    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  -18349.12209-18355.03362-18365.43400     3.83759     3.05761    -3.87232
  Hartree  3591.04846  3586.39252  3584.29962    -6.90889     1.18065    -2.07361
  E(xc)   -2770.22165 -2770.22809 -2770.24684     0.11446     0.00808    -0.00421
  Local   -1475.43175 -1464.88738 -1451.83971     5.06799    -4.15165     5.79292
  n-local   724.66862   724.74027   724.90117    -1.42769    -0.16644     0.05522
  augment  -572.53000  -572.50219  -572.84783    -1.51248    -0.04528    -0.00222
  Kinetic 15511.56736 15511.42512 15510.73565     1.11020     0.19398    -0.20567
  Fock     -982.48529  -982.49984  -981.61852     1.84120    -0.06257     0.07716
  -------------------------------------------------------------------------------------
  Total      37.66575    37.57888    38.12163     2.12239     0.01437    -0.23272
  in kB      48.83070    48.71807    49.42170     2.75152     0.01863    -0.30171
  external pressure =       48.99 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
 -----------------------------------------------------------------------------------------------
   -.573E+00 -.189E+02 -.186E+02   0.108E+00 0.192E+02 0.191E+02   0.318E+00 -.266E+00 -.308E+00   0.100E-03 -.300E-03 0.828E-03
   0.197E+02 0.236E+01 -.185E+02   -.200E+02 -.184E+01 0.189E+02   0.217E+00 -.409E+00 -.293E+00   0.320E-03 0.575E-03 0.727E-03
   0.195E+02 -.189E+02 -.179E+01   -.199E+02 0.193E+02 0.212E+01   0.274E+00 -.283E+00 -.240E+00   0.329E-03 -.515E-03 0.125E-03
   -.344E+01 -.533E+01 -.430E+01   0.341E+01 0.529E+01 0.453E+01   -.137E-01 -.113E-01 -.149E+00   -.106E-03 -.222E-03 0.818E-03
   -.391E+02 -.389E+02 -.419E+02   0.389E+02 0.388E+02 0.424E+02   0.153E+00 0.164E+00 -.367E+00   -.511E-03 -.141E-03 0.749E-03
   0.392E+02 0.389E+02 -.427E+02   -.390E+02 -.387E+02 0.432E+02   -.185E+00 -.165E+00 -.361E+00   0.865E-03 0.808E-03 0.464E-03
   0.591E+01 0.608E+01 -.541E+01   -.587E+01 -.604E+01 0.572E+01   -.121E-01 -.589E-01 -.176E+00   -.809E-04 -.107E-02 0.112E-02
   -.456E+02 -.455E+02 -.409E+02   0.452E+02 0.452E+02 0.398E+02   0.334E+00 0.253E+00 0.774E+00   -.127E-03 0.360E-03 -.465E-03
   0.111E+03 -.115E+03 -.116E+03   -.111E+03 0.116E+03 0.117E+03   -.127E+00 0.233E+00 0.391E+00   -.182E-03 0.320E-03 0.115E-02
   0.466E+02 0.431E+02 -.405E+02   -.464E+02 -.427E+02 0.395E+02   -.237E+00 -.273E+00 0.716E+00   0.195E-03 0.877E-03 -.205E-03
   0.379E+02 -.462E+02 0.410E+02   -.370E+02 0.459E+02 -.409E+02   -.585E+00 0.171E+00 -.996E-01   0.577E-03 -.150E-03 -.571E-03
   0.442E+02 -.367E+02 0.384E+02   -.441E+02 0.359E+02 -.384E+02   -.128E+00 0.496E+00 -.338E-01   0.324E-03 0.189E-04 -.177E-03
   0.629E+01 -.741E+01 0.744E+01   -.625E+01 0.742E+01 -.729E+01   -.233E-01 0.929E-02 -.160E+00   0.481E-03 -.319E-03 -.234E-03
   -.176E+02 0.884E+00 -.178E+02   0.180E+02 -.129E+01 0.182E+02   -.288E+00 0.328E+00 -.374E+00   -.760E-03 0.330E-03 0.108E-02
   -.116E+01 0.193E+02 -.192E+02   0.157E+01 -.196E+02 0.196E+02   -.318E+00 0.249E+00 -.285E+00   -.101E-03 -.157E-03 0.607E-03
   -.431E+02 -.431E+02 -.404E+02   0.429E+02 0.428E+02 0.395E+02   0.186E+00 0.243E+00 0.673E+00   0.866E-04 0.476E-03 0.438E-04
   -.115E+03 0.115E+03 -.115E+03   0.116E+03 -.115E+03 0.116E+03   0.201E+00 -.187E+00 0.296E+00   0.459E-04 -.335E-03 0.583E-03
   0.425E+02 0.441E+02 -.378E+02   -.421E+02 -.439E+02 0.369E+02   -.239E+00 -.159E+00 0.647E+00   0.472E-03 -.564E-03 -.625E-03
   -.998E+01 -.115E+02 -.108E+01   0.991E+01 0.115E+02 0.497E+00   -.120E-01 -.203E-01 0.458E+00   -.673E-03 -.343E-03 0.133E-03
   -.119E+03 -.122E+03 0.116E+03   0.118E+03 0.121E+03 -.115E+03   0.112E+01 0.111E+01 -.901E+00   -.225E-03 0.558E-03 -.540E-03
   0.116E+03 0.119E+03 0.116E+03   -.115E+03 -.117E+03 -.115E+03   -.100E+01 -.108E+01 -.858E+00   -.727E-04 0.619E-03 -.837E-03
   0.103E+02 0.125E+02 -.380E+00   -.103E+02 -.125E+02 -.203E+00   0.181E-01 -.452E-01 0.431E+00   0.292E-03 -.271E-03 -.519E-03
   -.259E+01 -.126E+02 0.124E+02   0.303E+01 0.125E+02 -.123E+02   -.319E+00 0.307E-02 -.402E-01   -.288E-03 -.493E-03 0.173E-03
   0.412E+02 -.421E+02 0.478E+02   -.404E+02 0.414E+02 -.469E+02   -.577E+00 0.559E+00 -.781E+00   0.578E-03 0.482E-03 -.491E-03
   0.138E+02 0.312E+01 0.156E+02   -.137E+02 -.352E+01 -.154E+02   -.736E-01 0.286E+00 -.189E+00   -.289E-04 0.959E-04 0.126E-03
   -.185E+02 0.207E+02 -.761E+00   0.188E+02 -.210E+02 0.105E+01   -.216E+00 0.189E+00 -.286E+00   -.666E-03 -.740E-03 -.535E-03
   -.484E+02 0.376E+02 0.415E+02   0.480E+02 -.369E+02 -.413E+02   0.335E+00 -.528E+00 -.161E+00   -.338E-04 0.590E-03 -.588E-03
   -.365E+02 0.474E+02 0.410E+02   0.359E+02 -.472E+02 -.409E+02   0.480E+00 -.231E+00 -.110E+00   -.232E-03 -.559E-03 -.337E-03
   -.131E+02 -.980E+00 0.145E+02   0.130E+02 0.140E+01 -.143E+02   0.111E+00 -.342E+00 -.110E+00   -.416E-03 -.399E-04 -.841E-04
   -.429E+02 0.443E+02 0.503E+02   0.421E+02 -.435E+02 -.493E+02   0.646E+00 -.657E+00 -.812E+00   -.444E-04 0.603E-03 -.828E-03
   0.219E+01 0.139E+02 0.136E+02   -.262E+01 -.138E+02 -.135E+02   0.300E+00 -.119E+00 -.123E+00   0.306E-04 -.454E-03 0.115E-04
   -.531E+01 0.745E+01 0.873E+01   0.529E+01 -.747E+01 -.853E+01   -.942E-02 -.505E-01 -.169E+00   -.239E-03 -.533E-03 0.272E-04
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   0.257E+02 0.116E+02 0.267E+02   -.255E+02 -.126E+02 -.267E+02   -.187E+00 0.912E+00 -.589E-01   0.129E-03 0.513E-03 -.971E-04
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   -.650E+01 -.919E+01 0.340E+01   0.637E+01 0.929E+01 -.391E+01   0.871E-01 -.118E+00 0.409E+00   -.389E-03 -.140E-03 0.294E-03
   0.401E+02 0.652E+01 -.416E+02   -.408E+02 -.657E+01 0.422E+02   0.621E+00 0.329E-01 -.523E+00   0.494E-03 0.706E-03 0.914E-04
   -.344E+01 0.695E+01 -.857E+01   0.374E+01 -.680E+01 0.852E+01   -.316E+00 -.157E+00 0.525E-01   -.348E-03 -.206E-03 0.195E-03
   -.450E+01 0.535E+01 -.572E+01   0.407E+01 -.581E+01 0.536E+01   0.346E+00 0.431E+00 0.294E+00   -.510E-03 -.163E-03 -.177E-03
   -.133E+02 -.297E+02 0.279E+02   0.145E+02 0.298E+02 -.281E+02   -.102E+01 -.904E-01 0.177E+00   -.965E-04 0.622E-04 -.396E-03
   0.611E+00 -.138E+01 -.186E+01   -.776E+00 0.146E+01 0.202E+01   0.197E+00 -.394E-01 -.158E+00   -.114E-03 -.374E-03 0.208E-03
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   0.709E+01 0.410E+02 -.396E+02   -.734E+01 -.419E+02 0.401E+02   0.178E+00 0.721E+00 -.447E+00   -.114E-03 0.125E-03 -.868E-04
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   0.773E+01 -.827E+01 -.843E+01   -.842E+01 0.824E+01 0.838E+01   0.616E+00 0.262E-01 0.968E-01   0.306E-03 -.316E-03 0.520E-03
   -.455E+01 -.396E+02 -.390E+02   0.440E+01 0.403E+02 0.395E+02   0.104E+00 -.572E+00 -.398E+00   -.263E-04 -.890E-04 0.265E-03
   0.145E+02 -.176E+02 -.158E+02   -.137E+02 0.171E+02 0.151E+02   -.693E+00 0.453E+00 0.580E+00   0.219E-03 -.223E-03 0.558E-03
   0.180E+00 0.498E+00 -.192E+02   -.148E+00 -.512E+00 0.193E+02   -.109E-01 -.369E-02 -.729E-01   -.238E-03 0.310E-03 0.183E-03
   0.455E+01 -.186E+02 0.564E-01   -.470E+01 0.187E+02 0.189E+00   0.123E+00 -.784E-01 -.206E+00   -.178E-03 -.457E-03 0.720E-03
   -.183E+02 -.185E+02 -.167E+02   0.184E+02 0.184E+02 0.165E+02   -.113E+00 0.141E-01 0.182E+00   0.369E-04 0.626E-04 0.261E-03
   -.109E+01 -.130E+01 -.897E+02   0.110E+01 0.143E+01 0.909E+02   0.126E-01 -.110E+00 -.105E+01   -.367E-03 0.512E-03 0.356E-03
   0.176E+02 0.158E+02 -.135E+02   -.176E+02 -.156E+02 0.130E+02   -.338E-01 -.209E+00 0.429E+00   0.374E-03 -.281E-03 0.307E-03
   -.133E+01 0.604E+00 -.316E+01   0.154E+01 -.682E+00 0.320E+01   -.199E+00 0.586E-01 -.345E-02   -.497E-03 -.583E-03 0.376E-03
   -.184E+02 -.814E+02 0.208E+02   0.195E+02 0.815E+02 -.219E+02   -.101E+01 -.148E+00 0.952E+00   -.152E-03 0.565E-03 -.325E-03
   0.822E+02 0.163E+02 0.240E+02   -.825E+02 -.173E+02 -.255E+02   0.258E+00 0.923E+00 0.122E+01   -.236E-03 0.558E-03 -.531E-03
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   0.357E+01 0.213E+01 0.179E+02   -.399E+01 -.222E+01 -.181E+02   0.357E+00 0.208E-01 0.140E+00   0.176E-03 -.212E-03 -.177E-03
   0.145E+01 0.188E+01 -.290E+01   -.155E+01 -.250E+01 0.326E+01   0.821E-01 0.534E+00 -.294E+00   -.101E-04 0.180E-03 0.615E-03
   -.164E+02 0.168E+02 -.181E+02   0.158E+02 -.162E+02 0.175E+02   0.529E+00 -.569E+00 0.505E+00   -.487E-03 0.433E-03 -.109E-03
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   -.782E+02 -.193E+02 0.189E+02   0.782E+02 0.206E+02 -.199E+02   0.578E-01 -.107E+01 0.840E+00   0.309E-04 0.468E-03 -.442E-03
   0.188E+02 0.798E+02 0.221E+02   -.200E+02 -.798E+02 -.233E+02   0.100E+01 -.363E-02 0.100E+01   0.333E-03 0.438E-03 -.698E-03
   0.169E+02 -.524E+01 0.389E+01   -.169E+02 0.543E+01 -.401E+01   0.546E-01 -.183E+00 0.742E-01   0.347E-03 0.111E-03 -.250E-03
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   0.354E+01 -.215E+01 0.723E+02   -.379E+01 0.226E+01 -.713E+02   0.173E+00 -.882E-01 -.852E+00   0.181E-03 0.503E-03 -.401E-03
   0.102E+01 0.971E+00 0.955E+00   0.587E+00 0.854E+00 0.593E+00   -.137E+01 -.160E+01 -.130E+01   -.187E-03 0.985E-04 -.343E-04
   0.286E+00 0.725E+00 -.315E+01   -.273E+00 -.811E+00 0.382E+01   -.213E-01 0.464E-01 -.565E+00   0.958E-04 -.150E-03 -.153E-03
   -.924E+00 -.181E+02 -.349E+01   0.827E+00 0.182E+02 0.369E+01   0.856E-01 -.161E+00 -.186E+00   -.290E-03 -.316E-03 -.270E-04
   0.191E+02 0.107E+01 0.827E-01   -.194E+02 -.104E+01 -.346E+00   0.214E+00 -.420E-01 0.184E+00   0.647E-03 0.191E-03 0.362E-03
   -.178E+01 0.178E+01 -.200E+01   0.203E+01 -.163E+01 0.219E+01   -.258E+00 -.182E+00 -.163E+00   -.206E-03 -.106E-03 0.632E-03
   -.196E+02 0.350E+01 0.702E+00   0.200E+02 -.352E+01 -.623E+00   -.318E+00 0.217E-01 -.605E-01   -.320E-03 -.459E-03 -.442E-03
   -.124E+02 0.153E+02 0.181E+02   0.117E+02 -.150E+02 -.182E+02   0.548E+00 -.309E+00 0.474E-01   -.136E-03 -.339E-03 -.607E-03
   -.481E+00 -.168E+01 0.174E+02   0.559E+00 0.186E+01 -.176E+02   -.102E+00 -.122E+00 0.219E+00   0.313E-03 -.469E-03 0.847E-05
   -.178E+02 0.183E+01 -.225E+01   0.179E+02 -.214E+01 0.239E+01   -.840E-01 0.254E+00 -.171E+00   -.301E-03 -.758E-05 0.144E-03
   0.307E+00 0.185E+02 -.203E+01   -.240E+00 -.187E+02 0.196E+01   -.714E-01 0.742E-01 0.590E-01   0.297E-03 0.297E-04 -.223E-03
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   -.190E+01 0.282E+01 -.313E+01   0.184E+01 -.316E+01 0.347E+01   0.751E-01 0.280E+00 -.334E+00   -.874E-04 -.417E-03 0.312E-04
 -----------------------------------------------------------------------------------------------
   -.770E+00 0.134E+01 0.581E+01   0.508E-12 0.813E-13 -.774E-12   0.551E+00 -.156E+01 -.361E+01   -.312E-03 -.127E-02 0.797E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37225      0.02354     -0.02338        -0.050223      0.013671      0.123216
      8.06527      2.73327     -0.02796        -0.048467     -0.007963      0.060310
      8.06525      0.02907      2.66303        -0.020104     -0.034964      0.020603
      0.01447      0.04610     10.72156        -0.040480     -0.051646      0.043089
      2.68543      2.71233     -0.01161         0.034504      0.051925     -0.002880
      5.37729      5.40348     -0.00361         0.004222     -0.027745      0.002113
      8.06209      8.09139     10.72676         0.023529     -0.040784      0.088306
      2.68628      0.02891      2.66693         0.043509     -0.022552     -0.038118
      5.43280      2.64345      2.58262         0.045744      0.050859      0.067555
      8.05527      5.40496      2.66657        -0.033790      0.057866     -0.057749
      5.36893      0.03934      5.35168         0.101635     -0.025270     -0.006237
      8.04169      2.72304      5.34526        -0.025550     -0.114892      0.013675
      8.05099      0.04661      8.02969         0.006121      0.027383     -0.054828
      0.00416      5.40362     -0.00928        -0.012808      0.017575      0.004336
      2.70199      8.08913     -0.00377        -0.004622      0.006377      0.059189
      0.00900      2.70998      2.65949        -0.011320      0.015592     -0.024365
      2.62939      5.45189      2.60724         0.034311      0.022467     -0.031718
      5.38180      8.07099      2.67635         0.054143      0.022167     -0.041969
     -0.00904      0.01790      5.34111        -0.087588     -0.028614      0.016007
      2.58574      2.61038      5.43765         0.037310      0.048324     -0.023262
      5.47524      5.49128      5.45212        -0.006254      0.068758     -0.076768
      8.07544      8.10793      5.34911        -0.036637     -0.012449     -0.022915
      2.68865      0.01884      8.05616         0.024688     -0.038012      0.074842
      5.37298      2.71036      8.03041         0.032245      0.031984     -0.073253
      8.07439      5.41531      8.06271        -0.000193     -0.027557     -0.016355
      0.00736      8.08923      2.68242         0.006773     -0.019779     -0.086459
      0.00779      5.40359      5.36021         0.077522      0.077204     -0.017767
      2.69417      8.06883      5.36947        -0.028029     -0.051247     -0.043811
     -0.01706      2.73248      8.04675         0.032279     -0.017597      0.061186
      2.67664      5.41309      8.04449         0.051072     -0.029211     -0.067408
      5.37452      8.10355      8.06592        -0.044461     -0.048775     -0.059350
      0.01448      8.09691      8.04596        -0.034578     -0.086625     -0.023830
      9.38948      4.06647      4.00788         0.030591     -0.059260      0.024756
      1.30091      6.78714      4.05986        -0.035582      0.002940     -0.008444
      1.33012      4.03845      6.73697        -0.016886     -0.018519     -0.009797
      6.75302      6.78517      4.04194         0.006234     -0.102764     -0.017570
      9.39683      9.42560      3.99944         0.023120      0.015731      0.068480
      1.30813      1.32036      4.03190         0.055073      0.086248     -0.019460
      6.73958      4.08030      6.75345         0.002564      0.052621     -0.064633
      9.42376      6.75244      6.69603        -0.031471     -0.022729      0.028027
      1.35361      9.40312      6.70322        -0.001103      0.030073     -0.001725
      9.39360      4.08321      9.36467         0.004716     -0.061402      0.056438
      1.35471      6.75233      9.36475         0.040767     -0.039916     -0.045578
      1.27824      4.02096      1.28077         0.005049     -0.013805      0.030793
      4.03049      9.41158      4.02680        -0.007932      0.013062     -0.009176
      6.77120      1.31385      4.03348        -0.014965      0.050565     -0.003165
      4.05939      6.75104      6.75288        -0.004672      0.008421     -0.008924
      6.71101      9.44800      6.69158         0.020484      0.020554      0.054729
      9.36604      1.38345      6.67191         0.013315      0.073889      0.072180
      4.02296      4.05738      9.29338         0.032142     -0.016402     -0.057385
      6.71935      6.75016      9.39699         0.011983      0.012305     -0.000945
      9.39592      9.44363      9.36317        -0.001091     -0.000925      0.039272
      1.35112      1.38974      9.38912        -0.029002     -0.033195     -0.033479
      6.77891      4.08839      1.28244        -0.002883      0.009564      0.005511
      9.38992      6.74175      1.33753        -0.056533     -0.019341      0.003788
      1.36383      9.44262      1.34502        -0.034276      0.035179     -0.026361
      3.99418      1.34004      6.73358         0.007738      0.034587      0.001989
      4.02336      9.41591      9.38632         0.069467      0.050700     -0.019552
      6.71234      1.39112      9.33088        -0.015724     -0.032029      0.040268
      4.07756      6.80077      1.29655        -0.024728      0.014400     -0.020376
      6.72178      9.39005      1.33390        -0.041059      0.051306      0.002157
      9.42213      1.38415      1.31292         0.023838      0.008169      0.055857
      4.00095      1.29915      1.27198        -0.035642      0.015271      0.004386
      6.76710      1.31717      1.26518        -0.027576      0.066046     -0.003165
      9.39393      4.06156      1.32659         0.024954     -0.007272      0.049656
      9.40234      1.38351      3.99656         0.001143      0.019693      0.014458
      1.35810      1.37257      1.34613        -0.047548      0.007928      0.027265
      4.02425      4.05008      1.30849         0.033637      0.015305     -0.021636
      6.72427      6.72957      1.35353        -0.032250      0.028731     -0.011010
      9.41097      9.42984      1.31449        -0.019517     -0.002023      0.032355
      3.98318      1.48678      4.06046        -0.040595      0.000500     -0.009035
      6.59372      4.09683      4.07221         0.021222      0.060601     -0.035040
      9.39350      6.74045      4.01546         0.036433     -0.038568      0.030874
      6.68033      1.39470      6.67146         0.003351      0.063847      0.057480
      9.39780      4.07506      6.68952        -0.006841     -0.057243     -0.012923
      9.39933      1.39230      9.35938         0.004956     -0.000999      0.025849
      1.31393      6.78781      1.29273        -0.014572     -0.020985      0.019227
      4.04437      9.41977      1.34936        -0.017781     -0.012906     -0.017322
      1.45355      3.99671      4.06406        -0.001840     -0.011011     -0.016320
      4.08252      6.61001      4.08166         0.007767      0.034364     -0.040515
      6.70890      9.41874      4.01726         0.001080      0.004811     -0.029123
      1.31025      1.34993      6.71870         0.003527     -0.028874      0.022068
      4.03899      4.04066      6.43528        -0.041350      0.019469     -0.014913
      6.74433      6.77703      6.72395         0.035782     -0.007774      0.050369
      9.40116      9.43706      6.68636        -0.006817     -0.025080      0.017608
      4.03895      1.37549      9.36886         0.006581     -0.024539     -0.011200
      6.70581      4.06305      9.38281         0.005695     -0.006931     -0.046661
      9.40451      6.76780      9.38232        -0.037950     -0.058426      0.006261
      1.35384      9.41522      4.02330        -0.003234      0.019568      0.015228
      1.36860      6.72397      6.70582         0.003380     -0.025384     -0.017226
      4.03486      9.41009      6.70577        -0.031318      0.050884      0.001749
      1.34275      4.07599      9.37902         0.011067     -0.013291     -0.053141
      4.03094      6.73629      9.38693        -0.009376     -0.027427      0.002624
      6.71500      9.43388      9.37692        -0.000093     -0.004193      0.001442
      1.34486      9.43784      9.39266         0.020051     -0.010587     -0.042731
 -----------------------------------------------------------------------------------
    total drift:                               -0.067066     -0.379349     -0.063098


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.22760864 eV

  energy  without entropy=    -1021.22760864  energy(sigma->0) =    -1021.22760864

 d Force = 0.4404836E-03[-0.360E-04, 0.917E-03]  d Energy = 0.4471736E-03-0.669E-05
 d Force = 0.9292030E-01[ 0.846E-01, 0.101E+00]  d Ewald  = 0.9291957E-01 0.724E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9703: real time      3.9722


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0549
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64500.25 KBytes
  max/ min on nodes  :       4810.75       3673.00

    ORTHCH:  cpu time      0.2108: real time      0.2117
     LOOP+:  cpu time    348.6123: real time    348.9947


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2658: real time      0.2659
    SETDIJ:  cpu time      3.6915: real time      3.6936
     EDDAV:  cpu time     26.0076: real time     26.0275
       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     30.0436: real time     30.0655

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1416091E+00  (-0.8333941E+00)
 number of electron     762.0000025 magnetization      -0.0000000
 augmentation part      -16.2550765 magnetization       0.0013771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.97317963
  -Hartree energ DENC   =    -10760.08154514
  -exchange      EXHF   =      2069.62577973
  -V(xc)+E(xc)   XCENC  =      1528.31870388
  PAW double counting   =     61015.94242630   -60408.06662724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.96451471
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.08599881 eV

  energy without entropy =    -1021.08599881  energy(sigma->0) =    -1021.08599881
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2966
    SETDIJ:  cpu time      3.7225: real time      3.7243
     EDDAV:  cpu time     27.3700: real time     27.3897
       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     31.4510: real time     31.4900

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.1427040E+00  (-0.7034032E-01)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2535069 magnetization       0.0015853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.97317963
  -Hartree energ DENC   =    -10759.91622129
  -exchange      EXHF   =      2069.61520509
  -V(xc)+E(xc)   XCENC  =      1528.30806164
  PAW double counting   =     61016.70732603   -60408.82237184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.26048077
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22870277 eV

  energy without entropy =    -1021.22870277  energy(sigma->0) =    -1021.22870277
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2941
    SETDIJ:  cpu time      3.7188: real time      3.7210
     EDDAV:  cpu time     27.7677: real time     27.7869
       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     31.8465: real time     31.8808

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.1243075E-01  (-0.6588643E-02)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2510444 magnetization       0.0016574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.97317963
  -Hartree energ DENC   =    -10760.04438636
  -exchange      EXHF   =      2069.66367722
  -V(xc)+E(xc)   XCENC  =      1528.31693648
  PAW double counting   =     61015.95514272   -60408.06716722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.20511473
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24113352 eV

  energy without entropy =    -1021.24113352  energy(sigma->0) =    -1021.24113352
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2959
    SETDIJ:  cpu time      3.7310: real time      3.7329
     EDDAV:  cpu time     28.2002: real time     28.2197
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2897: real time     32.3281

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) : 0.4703392E-03  (-0.1507383E-02)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2504533 magnetization       0.0016734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.97317963
  -Hartree energ DENC   =    -10760.07859200
  -exchange      EXHF   =      2069.64888271
  -V(xc)+E(xc)   XCENC  =      1528.31846633
  PAW double counting   =     61015.13569649   -60407.25202840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15286668
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24066318 eV

  energy without entropy =    -1021.24066318  energy(sigma->0) =    -1021.24066318
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2773: real time      0.2950
    SETDIJ:  cpu time      3.7336: real time      3.7349
     EDDAV:  cpu time     27.8319: real time     27.8507
       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     31.9224: real time     31.9602

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.3156208E-03  (-0.5868076E-03)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2510145 magnetization       0.0016588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.97317963
  -Hartree energ DENC   =    -10760.08014680
  -exchange      EXHF   =      2069.64324639
  -V(xc)+E(xc)   XCENC  =      1528.31778034
  PAW double counting   =     61014.62086024   -60406.74232768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14016966
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24097880 eV

  energy without entropy =    -1021.24097880  energy(sigma->0) =    -1021.24097880
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2958
    SETDIJ:  cpu time      3.7173: real time      3.7186
     EDDAV:  cpu time     28.2299: real time     28.2499
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.3219: real time     32.3438

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.8037560E-04  (-0.2196996E-03)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2511194 magnetization       0.0016920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.97317963
  -Hartree energ DENC   =    -10760.10189762
  -exchange      EXHF   =      2069.64971261
  -V(xc)+E(xc)   XCENC  =      1528.31886868
  PAW double counting   =     61014.20888527   -60406.33153624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12487025
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24105918 eV

  energy without entropy =    -1021.24105918  energy(sigma->0) =    -1021.24105918
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2941
    SETDIJ:  cpu time      3.7182: real time      3.7202
     EDDAV:  cpu time     28.1213: real time     28.1411
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0766
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.1973: real time     32.2339

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.6516404E-04  (-0.8297080E-04)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2513543 magnetization       0.0017066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.97317963
  -Hartree energ DENC   =    -10760.09966466
  -exchange      EXHF   =      2069.64493604
  -V(xc)+E(xc)   XCENC  =      1528.31855318
  PAW double counting   =     61013.96783355   -60406.09096918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12159163
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24112434 eV

  energy without entropy =    -1021.24112434  energy(sigma->0) =    -1021.24112434
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2853: real time      0.2955
    SETDIJ:  cpu time      3.7195: real time      3.7214
     EDDAV:  cpu time     28.1938: real time     28.2136
       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     32.2778: real time     32.3098

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.2034604E-04  (-0.3269832E-04)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2514003 magnetization       0.0017204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.97317963
  -Hartree energ DENC   =    -10760.10260568
  -exchange      EXHF   =      2069.64636362
  -V(xc)+E(xc)   XCENC  =      1528.31880755
  PAW double counting   =     61013.81059821   -60405.93335916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12072759
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24114469 eV

  energy without entropy =    -1021.24114469  energy(sigma->0) =    -1021.24114469
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2950
    SETDIJ:  cpu time      3.7222: real time      3.7241
     EDDAV:  cpu time     28.1137: real time     28.1323
       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     32.1933: real time     32.2307

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) :-0.1074488E-04  (-0.1396444E-04)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2515301 magnetization       0.0017504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.97317963
  -Hartree energ DENC   =    -10760.09738765
  -exchange      EXHF   =      2069.64455475
  -V(xc)+E(xc)   XCENC  =      1528.31854972
  PAW double counting   =     61013.71519935   -60405.83778511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12406485
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24115543 eV

  energy without entropy =    -1021.24115543  energy(sigma->0) =    -1021.24115543
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2951
    SETDIJ:  cpu time      3.7491: real time      3.7505
     EDDAV:  cpu time     27.4639: real time     27.4831
       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     31.5709: real time     31.6082

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.4042087E-05  (-0.5806503E-05)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2514842 magnetization       0.0017682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.97317963
  -Hartree energ DENC   =    -10760.09962366
  -exchange      EXHF   =      2069.64649952
  -V(xc)+E(xc)   XCENC  =      1528.31879009
  PAW double counting   =     61013.66075982   -60405.78300857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12435505
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24115947 eV

  energy without entropy =    -1021.24115947  energy(sigma->0) =    -1021.24115947
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2949
    SETDIJ:  cpu time      3.7082: real time      3.7102
     EDDAV:  cpu time     26.7765: real time     26.7960
       DOS:  cpu time      0.0013: 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     30.8589: real time     30.8805

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.2350178E-05  (-0.2721757E-05)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2514808 magnetization       0.0017740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.97317963
  -Hartree energ DENC   =    -10760.09777500
  -exchange      EXHF   =      2069.64540377
  -V(xc)+E(xc)   XCENC  =      1528.31865339
  PAW double counting   =     61013.62459891   -60405.74676305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12505820
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24116182 eV

  energy without entropy =    -1021.24116182  energy(sigma->0) =    -1021.24116182
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2951
    SETDIJ:  cpu time      3.7125: real time      3.7144
     EDDAV:  cpu time     26.4897: real time     26.5075
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0849: real time      0.0858
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.5674: real time     30.6051

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.1319473E-05  (-0.1349509E-05)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2515267 magnetization       0.0017827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.97317963
  -Hartree energ DENC   =    -10760.09608823
  -exchange      EXHF   =      2069.64534444
  -V(xc)+E(xc)   XCENC  =      1528.31855033
  PAW double counting   =     61013.61173581   -60405.73388690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12659697
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24116314 eV

  energy without entropy =    -1021.24116314  energy(sigma->0) =    -1021.24116314
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2965: real time      0.2967
    SETDIJ:  cpu time      3.7226: real time      3.7243
     EDDAV:  cpu time     25.7352: real time     25.7529
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.7554: real time     29.7750

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8913753E-06  (-0.6976367E-06)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2515267 magnetization       0.0017827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.97317963
  -Hartree energ DENC   =    -10760.09604103
  -exchange      EXHF   =      2069.64569350
  -V(xc)+E(xc)   XCENC  =      1528.31856478
  PAW double counting   =     61013.60007367   -60405.72207916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12715418
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24116403 eV

  energy without entropy =    -1021.24116403  energy(sigma->0) =    -1021.24116403
  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 -73.5949       2 -73.5858       3 -73.6067       4 -73.6562       5 -73.6567
       6 -73.6548       7 -73.6659       8 -73.6511       9 -69.8230      10 -73.6576
      11 -73.7213      12 -73.7337      13 -73.6850      14 -73.5919      15 -73.5956
      16 -73.6494      17 -69.8350      18 -73.6486      19 -73.6506      20 -73.5386
      21 -73.5318      22 -73.6668      23 -73.6701      24 -73.7110      25 -73.6766
      26 -73.6184      27 -73.7337      28 -73.7350      29 -73.6702      30 -73.7059
      31 -73.6661      32 -73.6724      33 -61.2857      34 -61.1826      35 -61.3310
      36 -61.3156      37 -61.3838      38 -61.3031      39 -61.3195      40 -61.2560
      41 -61.2562      42 -61.3749      43 -61.2110      44 -61.1396      45 -61.2804
      46 -61.1512      47 -61.3286      48 -61.2482      49 -61.2513      50 -61.3030
      51 -61.2668      52 -61.2178      53 -61.2625      54 -61.1456      55 -61.2382
      56 -61.2257      57 -61.3193      58 -61.3755      59 -61.2123      60 -61.1455
      61 -61.2239      62 -61.2210      63 -61.1314      64 -61.2762      65 -61.1792
      66 -61.2054      67 -61.2385      68 -61.0201      69 -61.2523      70 -61.2862
      71 -61.1427      72 -61.1549      73 -61.2218      74 -61.3196      75 -61.2510
      76 -61.2915      77 -61.2962      78 -61.1788      79 -61.1515      80 -61.1508
      81 -61.2069      82 -61.4767      83 -61.2603      84 -61.4949      85 -61.3237
      86 -61.2137      87 -61.1966      88 -61.3112      89 -61.2106      90 -61.3202
      91 -61.2385      92 -61.2141      93 -61.2050      94 -61.2966      95 -61.3077



 E-fermi :   7.9412     XC(G=0):  -9.3668     alpha+bet :-16.8580

 Fermi energy:         7.9629290739

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5285      1.00000
      2     -30.3845      1.00000
      3     -30.3831      1.00000
      4     -30.3782      1.00000
      5     -30.3764      1.00000
      6     -30.3717      1.00000
      7     -30.3425      1.00000
      8     -30.3164      1.00000
      9     -30.3127      1.00000
     10     -30.3102      1.00000
     11     -30.3086      1.00000
     12     -30.2976      1.00000
     13     -30.2948      1.00000
     14     -30.2875      1.00000
     15     -30.2842      1.00000
     16     -30.2781      1.00000
     17     -30.2717      1.00000
     18     -30.2658      1.00000
     19     -30.2628      1.00000
     20     -30.2584      1.00000
     21     -30.2527      1.00000
     22     -30.2248      1.00000
     23     -30.2188      1.00000
     24     -30.2136      1.00000
     25     -30.2103      1.00000
     26     -30.1929      1.00000
     27     -30.1900      1.00000
     28     -30.1840      1.00000
     29     -30.1773      1.00000
     30     -30.1637      1.00000
     31     -28.3449      1.00000
     32     -27.9283      1.00000
     33     -16.1052      1.00000
     34     -16.0437      1.00000
     35     -16.0400      1.00000
     36     -15.7726      1.00000
     37     -15.6964      1.00000
     38     -15.6850      1.00000
     39     -15.6796      1.00000
     40     -15.4138      1.00000
     41     -15.3117      1.00000
     42     -15.3004      1.00000
     43     -15.2893      1.00000
     44     -15.2823      1.00000
     45     -15.2508      1.00000
     46     -15.2398      1.00000
     47     -15.2354      1.00000
     48     -15.2076      1.00000
     49     -15.1880      1.00000
     50     -15.1729      1.00000
     51     -15.1662      1.00000
     52     -15.1640      1.00000
     53     -15.1539      1.00000
     54     -15.1476      1.00000
     55     -15.1450      1.00000
     56     -15.1422      1.00000
     57     -15.1382      1.00000
     58     -15.1350      1.00000
     59     -15.1162      1.00000
     60     -15.1044      1.00000
     61     -15.0986      1.00000
     62     -15.0971      1.00000
     63     -15.0766      1.00000
     64     -15.0221      1.00000
     65     -15.0045      1.00000
     66     -14.9220      1.00000
     67     -14.8936      1.00000
     68     -14.8723      1.00000
     69     -14.5886      1.00000
     70     -14.4472      1.00000
     71     -14.4402      1.00000
     72     -14.4289      1.00000
     73     -14.3773      1.00000
     74     -14.3499      1.00000
     75     -14.3428      1.00000
     76     -14.3143      1.00000
     77     -14.2664      1.00000
     78     -14.2606      1.00000
     79     -14.2546      1.00000
     80     -14.2298      1.00000
     81     -13.8424      1.00000
     82     -13.2827      1.00000
     83     -13.1859      1.00000
     84     -13.1722      1.00000
     85     -13.1570      1.00000
     86     -13.1557      1.00000
     87     -13.1171      1.00000
     88     -13.1154      1.00000
     89     -12.9971      1.00000
     90     -12.7847      1.00000
     91     -12.7759      1.00000
     92     -12.7593      1.00000
     93     -12.7371      1.00000
     94     -12.7349      1.00000
     95     -12.3399      1.00000
     96     -12.0655      1.00000
     97     -12.0615      1.00000
     98     -12.0397      1.00000
     99     -12.0381      1.00000
    100     -12.0345      1.00000
    101     -12.0316      1.00000
    102     -12.0030      1.00000
    103     -11.9799      1.00000
    104     -11.9666      1.00000
    105     -11.9481      1.00000
    106     -11.8933      1.00000
    107     -11.8770      1.00000
    108     -11.7066      1.00000
    109     -11.6996      1.00000
    110     -11.6956      1.00000
    111     -11.6880      1.00000
    112     -11.6768      1.00000
    113     -11.6726      1.00000
    114     -11.6636      1.00000
    115     -11.6616      1.00000
    116     -11.6587      1.00000
    117     -11.6460      1.00000
    118     -11.6380      1.00000
    119     -11.6278      1.00000
    120     -11.6191      1.00000
    121     -11.6158      1.00000
    122     -11.6125      1.00000
    123     -11.6064      1.00000
    124     -11.6023      1.00000
    125     -11.6007      1.00000
    126     -11.5930      1.00000
    127     -11.5929      1.00000
    128     -11.5903      1.00000
    129     -11.5891      1.00000
    130     -11.5868      1.00000
    131     -11.5813      1.00000
    132     -11.5676      1.00000
    133     -11.5624      1.00000
    134     -11.3980      1.00000
    135     -11.3825      1.00000
    136     -11.3475      1.00000
    137     -11.3300      1.00000
    138     -11.0427      1.00000
    139     -11.0023      1.00000
    140     -10.9303      1.00000
    141     -10.9270      1.00000
    142     -10.6809      1.00000
    143     -10.3818      1.00000
    144     -10.0805      1.00000
    145     -10.0774      1.00000
    146     -10.0498      1.00000
    147     -10.0274      1.00000
    148     -10.0152      1.00000
    149      -9.9781      1.00000
    150      -9.9595      1.00000
    151      -9.9374      1.00000
    152      -9.9346      1.00000
    153      -9.9118      1.00000
    154      -9.8485      1.00000
    155      -9.6407      1.00000
    156      -9.6043      1.00000
    157      -9.5729      1.00000
    158      -9.5583      1.00000
    159      -9.5548      1.00000
    160      -9.5134      1.00000
    161      -9.5077      1.00000
    162      -9.5013      1.00000
    163      -9.4968      1.00000
    164      -9.4491      1.00000
    165      -9.4360      1.00000
    166      -9.4270      1.00000
    167      -9.4260      1.00000
    168      -9.3705      1.00000
    169      -9.3674      1.00000
    170      -9.3492      1.00000
    171      -9.2937      1.00000
    172      -9.2906      1.00000
    173      -9.2842      1.00000
    174      -9.2490      1.00000
    175      -9.2406      1.00000
    176      -9.2331      1.00000
    177      -9.2137      1.00000
    178      -9.1630      1.00000
    179      -9.0225      1.00000
    180      -9.0153      1.00000
    181      -9.0065      1.00000
    182      -8.8700      1.00000
    183      -8.8666      1.00000
    184      -8.7900      1.00000
    185      -8.6083      1.00000
    186      -8.4281      1.00000
    187      -8.4112      1.00000
    188      -8.4090      1.00000
    189      -7.7802      1.00000
    190      -7.6762      1.00000
    191      -7.6665      1.00000
    192       0.2611      1.00000
    193       0.2625      1.00000
    194       0.2678      1.00000
    195       0.2690      1.00000
    196       0.2755      1.00000
    197       0.2871      1.00000
    198       1.1688      1.00000
    199       1.1873      1.00000
    200       1.1915      1.00000
    201       1.2003      1.00000
    202       1.2187      1.00000
    203       1.2505      1.00000
    204       1.2533      1.00000
    205       1.2575      1.00000
    206       1.2608      1.00000
    207       1.2638      1.00000
    208       1.2898      1.00000
    209       1.3224      1.00000
    210       1.3261      1.00000
    211       1.3341      1.00000
    212       1.3428      1.00000
    213       1.3435      1.00000
    214       1.3527      1.00000
    215       1.3601      1.00000
    216       1.3736      1.00000
    217       1.3753      1.00000
    218       1.3863      1.00000
    219       1.4044      1.00000
    220       1.4264      1.00000
    221       1.4600      1.00000
    222       1.4605      1.00000
    223       1.4683      1.00000
    224       1.5874      1.00000
    225       1.5940      1.00000
    226       1.6013      1.00000
    227       1.6274      1.00000
    228       1.6304      1.00000
    229       1.6391      1.00000
    230       1.6396      1.00000
    231       1.6464      1.00000
    232       1.6724      1.00000
    233       1.6788      1.00000
    234       1.6803      1.00000
    235       1.6853      1.00000
    236       1.6955      1.00000
    237       1.6969      1.00000
    238       1.7200      1.00000
    239       1.7231      1.00000
    240       1.7251      1.00000
    241       1.7293      1.00000
    242       1.7442      1.00000
    243       1.7482      1.00000
    244       1.7932      1.00000
    245       1.8142      1.00000
    246       1.8207      1.00000
    247       1.8626      1.00000
    248       1.8704      1.00000
    249       1.8970      1.00000
    250       1.9143      1.00000
    251       1.9825      1.00000
    252       1.9863      1.00000
    253       2.0134      1.00000
    254       2.0155      1.00000
    255       2.0334      1.00000
    256       2.0398      1.00000
    257       2.0963      1.00000
    258       2.1056      1.00000
    259       2.1317      1.00000
    260       2.1531      1.00000
    261       2.1880      1.00000
    262       2.1909      1.00000
    263       2.2432      1.00000
    264       2.2500      1.00000
    265       2.2533      1.00000
    266       2.4896      1.00000
    267       2.4995      1.00000
    268       2.5080      1.00000
    269       2.5109      1.00000
    270       2.5166      1.00000
    271       2.5203      1.00000
    272       2.5418      1.00000
    273       2.5539      1.00000
    274       2.5671      1.00000
    275       2.6636      1.00000
    276       2.6851      1.00000
    277       2.6961      1.00000
    278       2.8867      1.00000
    279       2.9659      1.00000
    280       2.9768      1.00000
    281       2.9777      1.00000
    282       3.0037      1.00000
    283       3.0206      1.00000
    284       3.0344      1.00000
    285       3.0469      1.00000
    286       3.0748      1.00000
    287       3.0861      1.00000
    288       3.1162      1.00000
    289       3.1333      1.00000
    290       3.1353      1.00000
    291       3.1652      1.00000
    292       3.1827      1.00000
    293       3.1996      1.00000
    294       3.2029      1.00000
    295       3.2241      1.00000
    296       3.2365      1.00000
    297       3.2407      1.00000
    298       3.2739      1.00000
    299       3.2813      1.00000
    300       3.2845      1.00000
    301       3.2980      1.00000
    302       3.3030      1.00000
    303       3.3107      1.00000
    304       3.3226      1.00000
    305       3.3296      1.00000
    306       3.3339      1.00000
    307       3.3393      1.00000
    308       3.3619      1.00000
    309       3.3691      1.00000
    310       3.3767      1.00000
    311       3.3794      1.00000
    312       3.3965      1.00000
    313       3.4486      1.00000
    314       3.4532      1.00000
    315       3.4619      1.00000
    316       3.4634      1.00000
    317       3.4731      1.00000
    318       3.5205      1.00000
    319       3.5259      1.00000
    320       3.5326      1.00000
    321       3.5528      1.00000
    322       3.5808      1.00000
    323       3.6022      1.00000
    324       3.6120      1.00000
    325       3.6255      1.00000
    326       3.6275      1.00000
    327       3.6715      1.00000
    328       3.7145      1.00000
    329       3.7190      1.00000
    330       3.7353      1.00000
    331       3.7484      1.00000
    332       3.7890      1.00000
    333       3.7974      1.00000
    334       3.8019      1.00000
    335       3.8406      1.00000
    336       3.8471      1.00000
    337       3.8503      1.00000
    338       3.8726      1.00000
    339       3.8780      1.00000
    340       3.8815      1.00000
    341       3.8855      1.00000
    342       3.9057      1.00000
    343       3.9062      1.00000
    344       3.9094      1.00000
    345       3.9165      1.00000
    346       3.9181      1.00000
    347       3.9367      1.00000
    348       3.9446      1.00000
    349       3.9533      1.00000
    350       3.9831      1.00000
    351       4.0012      1.00000
    352       4.0043      1.00000
    353       4.0145      1.00000
    354       4.0949      1.00000
    355       4.1048      1.00000
    356       4.1123      1.00000
    357       4.3167      1.00000
    358       4.3625      1.00000
    359       4.3928      1.00000
    360       4.4038      1.00000
    361       4.4073      1.00000
    362       4.4246      1.00000
    363       4.4426      1.00000
    364       4.4517      1.00000
    365       4.4652      1.00000
    366       4.4688      1.00000
    367       4.4700      1.00000
    368       4.4863      1.00000
    369       4.6417      1.00000
    370       4.6461      1.00000
    371       4.6536      1.00000
    372       4.7052      1.00000
    373       4.7267      1.00000
    374       4.7283      1.00000
    375       4.7308      1.00000
    376       4.7429      1.00000
    377       4.7619      1.00000
    378       4.7780      1.00000
    379       4.7815      1.00000
    380       4.7910      1.00000
    381       7.7205      1.00000
    382       8.4648      0.00000
    383       8.4682      0.00000
    384       8.4826      0.00000
    385       8.4959      0.00000
    386       8.5519      0.00000
    387       8.5654      0.00000
    388       8.5680      0.00000
    389       8.5718      0.00000
    390       8.5738      0.00000
    391       8.5890      0.00000
    392       8.6227      0.00000
    393       8.6312      0.00000
    394       8.6403      0.00000
    395       8.6435      0.00000
    396       8.6442      0.00000
    397       8.6492      0.00000
    398       8.6528      0.00000
    399       8.6536      0.00000
    400       8.6543      0.00000
    401       8.6556      0.00000
    402       8.6614      0.00000
    403       8.6737      0.00000
    404       8.6780      0.00000
    405       8.6806      0.00000
    406       8.6831      0.00000
    407       8.6978      0.00000
    408       8.7030      0.00000
    409       8.7118      0.00000
    410       8.7143      0.00000
    411       8.7390      0.00000
    412       8.7440      0.00000
    413       8.7513      0.00000
    414       8.7643      0.00000
    415       8.7702      0.00000
    416       8.7706      0.00000
    417       8.7720      0.00000
    418       8.7760      0.00000
    419       8.7778      0.00000
    420       8.7783      0.00000
    421       8.7800      0.00000
    422       8.7850      0.00000
    423       8.7851      0.00000
    424       8.7871      0.00000
    425       8.7883      0.00000
    426       8.7897      0.00000
    427       8.7919      0.00000
    428       8.7921      0.00000
    429       8.7959      0.00000
    430       8.8023      0.00000
    431       8.8112      0.00000
    432       8.8144      0.00000
    433       8.8191      0.00000
    434       8.8234      0.00000
    435       8.8263      0.00000
    436       8.8318      0.00000
    437       8.8404      0.00000
    438       8.8438      0.00000
    439       8.8568      0.00000
    440       8.8577      0.00000
    441       8.8646      0.00000
    442       8.8666      0.00000
    443       8.8734      0.00000
    444       8.8776      0.00000
    445       8.8800      0.00000
    446       8.8844      0.00000
    447       8.8850      0.00000
    448       8.8864      0.00000
    449       8.8938      0.00000
    450       8.9014      0.00000
    451       8.9038      0.00000
    452       8.9277      0.00000
    453       8.9389      0.00000
    454       8.9506      0.00000
    455       8.9532      0.00000
    456       8.9631      0.00000
    457       8.9658      0.00000
    458       8.9661      0.00000
    459       8.9724      0.00000
    460       8.9759      0.00000
    461       8.9781      0.00000
    462       8.9798      0.00000
    463       8.9830      0.00000
    464       8.9878      0.00000
 Fermi energy:         7.9411842308

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5285      1.00000
      2     -30.3845      1.00000
      3     -30.3832      1.00000
      4     -30.3782      1.00000
      5     -30.3764      1.00000
      6     -30.3718      1.00000
      7     -30.3425      1.00000
      8     -30.3164      1.00000
      9     -30.3129      1.00000
     10     -30.3103      1.00000
     11     -30.3084      1.00000
     12     -30.2975      1.00000
     13     -30.2946      1.00000
     14     -30.2875      1.00000
     15     -30.2842      1.00000
     16     -30.2783      1.00000
     17     -30.2722      1.00000
     18     -30.2665      1.00000
     19     -30.2627      1.00000
     20     -30.2581      1.00000
     21     -30.2518      1.00000
     22     -30.2249      1.00000
     23     -30.2189      1.00000
     24     -30.2136      1.00000
     25     -30.2099      1.00000
     26     -30.1928      1.00000
     27     -30.1907      1.00000
     28     -30.1843      1.00000
     29     -30.1761      1.00000
     30     -30.1632      1.00000
     31     -28.3566      1.00000
     32     -27.9169      1.00000
     33     -16.1052      1.00000
     34     -16.0438      1.00000
     35     -16.0400      1.00000
     36     -15.7726      1.00000
     37     -15.6963      1.00000
     38     -15.6851      1.00000
     39     -15.6796      1.00000
     40     -15.4138      1.00000
     41     -15.3119      1.00000
     42     -15.3005      1.00000
     43     -15.2894      1.00000
     44     -15.2824      1.00000
     45     -15.2507      1.00000
     46     -15.2398      1.00000
     47     -15.2354      1.00000
     48     -15.2077      1.00000
     49     -15.1882      1.00000
     50     -15.1729      1.00000
     51     -15.1663      1.00000
     52     -15.1641      1.00000
     53     -15.1539      1.00000
     54     -15.1474      1.00000
     55     -15.1449      1.00000
     56     -15.1421      1.00000
     57     -15.1381      1.00000
     58     -15.1351      1.00000
     59     -15.1163      1.00000
     60     -15.1045      1.00000
     61     -15.0987      1.00000
     62     -15.0969      1.00000
     63     -15.0770      1.00000
     64     -15.0220      1.00000
     65     -15.0046      1.00000
     66     -14.9226      1.00000
     67     -14.8930      1.00000
     68     -14.8721      1.00000
     69     -14.5889      1.00000
     70     -14.4472      1.00000
     71     -14.4402      1.00000
     72     -14.4289      1.00000
     73     -14.3773      1.00000
     74     -14.3498      1.00000
     75     -14.3428      1.00000
     76     -14.3146      1.00000
     77     -14.2679      1.00000
     78     -14.2611      1.00000
     79     -14.2526      1.00000
     80     -14.2295      1.00000
     81     -13.8423      1.00000
     82     -13.2828      1.00000
     83     -13.1858      1.00000
     84     -13.1722      1.00000
     85     -13.1571      1.00000
     86     -13.1556      1.00000
     87     -13.1172      1.00000
     88     -13.1155      1.00000
     89     -12.9970      1.00000
     90     -12.7848      1.00000
     91     -12.7755      1.00000
     92     -12.7599      1.00000
     93     -12.7370      1.00000
     94     -12.7350      1.00000
     95     -12.3400      1.00000
     96     -12.0655      1.00000
     97     -12.0615      1.00000
     98     -12.0407      1.00000
     99     -12.0384      1.00000
    100     -12.0342      1.00000
    101     -12.0306      1.00000
    102     -12.0030      1.00000
    103     -11.9801      1.00000
    104     -11.9665      1.00000
    105     -11.9477      1.00000
    106     -11.8932      1.00000
    107     -11.8773      1.00000
    108     -11.7066      1.00000
    109     -11.6996      1.00000
    110     -11.6958      1.00000
    111     -11.6878      1.00000
    112     -11.6767      1.00000
    113     -11.6724      1.00000
    114     -11.6641      1.00000
    115     -11.6615      1.00000
    116     -11.6583      1.00000
    117     -11.6460      1.00000
    118     -11.6380      1.00000
    119     -11.6276      1.00000
    120     -11.6191      1.00000
    121     -11.6159      1.00000
    122     -11.6125      1.00000
    123     -11.6065      1.00000
    124     -11.6025      1.00000
    125     -11.6006      1.00000
    126     -11.5933      1.00000
    127     -11.5926      1.00000
    128     -11.5901      1.00000
    129     -11.5891      1.00000
    130     -11.5868      1.00000
    131     -11.5810      1.00000
    132     -11.5671      1.00000
    133     -11.5625      1.00000
    134     -11.3979      1.00000
    135     -11.3831      1.00000
    136     -11.3503      1.00000
    137     -11.3267      1.00000
    138     -11.0467      1.00000
    139     -10.9982      1.00000
    140     -10.9338      1.00000
    141     -10.9260      1.00000
    142     -10.6840      1.00000
    143     -10.3797      1.00000
    144     -10.0805      1.00000
    145     -10.0774      1.00000
    146     -10.0499      1.00000
    147     -10.0273      1.00000
    148     -10.0151      1.00000
    149      -9.9784      1.00000
    150      -9.9592      1.00000
    151      -9.9382      1.00000
    152      -9.9363      1.00000
    153      -9.9094      1.00000
    154      -9.8460      1.00000
    155      -9.6433      1.00000
    156      -9.6050      1.00000
    157      -9.5721      1.00000
    158      -9.5603      1.00000
    159      -9.5550      1.00000
    160      -9.5131      1.00000
    161      -9.5074      1.00000
    162      -9.5011      1.00000
    163      -9.4972      1.00000
    164      -9.4477      1.00000
    165      -9.4359      1.00000
    166      -9.4285      1.00000
    167      -9.4267      1.00000
    168      -9.3700      1.00000
    169      -9.3674      1.00000
    170      -9.3491      1.00000
    171      -9.2954      1.00000
    172      -9.2893      1.00000
    173      -9.2825      1.00000
    174      -9.2489      1.00000
    175      -9.2403      1.00000
    176      -9.2330      1.00000
    177      -9.2131      1.00000
    178      -9.1629      1.00000
    179      -9.0215      1.00000
    180      -9.0140      1.00000
    181      -9.0106      1.00000
    182      -8.8708      1.00000
    183      -8.8657      1.00000
    184      -8.7886      1.00000
    185      -8.6106      1.00000
    186      -8.4266      1.00000
    187      -8.4107      1.00000
    188      -8.4070      1.00000
    189      -7.7805      1.00000
    190      -7.6756      1.00000
    191      -7.6664      1.00000
    192       0.2609      1.00000
    193       0.2624      1.00000
    194       0.2678      1.00000
    195       0.2691      1.00000
    196       0.2756      1.00000
    197       0.2871      1.00000
    198       1.1688      1.00000
    199       1.1875      1.00000
    200       1.1913      1.00000
    201       1.2005      1.00000
    202       1.2186      1.00000
    203       1.2505      1.00000
    204       1.2536      1.00000
    205       1.2574      1.00000
    206       1.2607      1.00000
    207       1.2635      1.00000
    208       1.2897      1.00000
    209       1.3224      1.00000
    210       1.3261      1.00000
    211       1.3340      1.00000
    212       1.3428      1.00000
    213       1.3435      1.00000
    214       1.3528      1.00000
    215       1.3600      1.00000
    216       1.3736      1.00000
    217       1.3754      1.00000
    218       1.3863      1.00000
    219       1.4042      1.00000
    220       1.4262      1.00000
    221       1.4601      1.00000
    222       1.4609      1.00000
    223       1.4679      1.00000
    224       1.5874      1.00000
    225       1.5940      1.00000
    226       1.6013      1.00000
    227       1.6266      1.00000
    228       1.6305      1.00000
    229       1.6387      1.00000
    230       1.6404      1.00000
    231       1.6464      1.00000
    232       1.6724      1.00000
    233       1.6789      1.00000
    234       1.6802      1.00000
    235       1.6853      1.00000
    236       1.6955      1.00000
    237       1.6970      1.00000
    238       1.7199      1.00000
    239       1.7230      1.00000
    240       1.7249      1.00000
    241       1.7293      1.00000
    242       1.7443      1.00000
    243       1.7482      1.00000
    244       1.7932      1.00000
    245       1.8141      1.00000
    246       1.8204      1.00000
    247       1.8625      1.00000
    248       1.8703      1.00000
    249       1.8969      1.00000
    250       1.9143      1.00000
    251       1.9826      1.00000
    252       1.9861      1.00000
    253       2.0134      1.00000
    254       2.0155      1.00000
    255       2.0333      1.00000
    256       2.0397      1.00000
    257       2.0958      1.00000
    258       2.1054      1.00000
    259       2.1318      1.00000
    260       2.1533      1.00000
    261       2.1882      1.00000
    262       2.1909      1.00000
    263       2.2434      1.00000
    264       2.2502      1.00000
    265       2.2532      1.00000
    266       2.4896      1.00000
    267       2.4995      1.00000
    268       2.5072      1.00000
    269       2.5113      1.00000
    270       2.5168      1.00000
    271       2.5202      1.00000
    272       2.5418      1.00000
    273       2.5539      1.00000
    274       2.5671      1.00000
    275       2.6635      1.00000
    276       2.6840      1.00000
    277       2.6972      1.00000
    278       2.8867      1.00000
    279       2.9659      1.00000
    280       2.9768      1.00000
    281       2.9778      1.00000
    282       3.0038      1.00000
    283       3.0206      1.00000
    284       3.0343      1.00000
    285       3.0468      1.00000
    286       3.0748      1.00000
    287       3.0860      1.00000
    288       3.1143      1.00000
    289       3.1339      1.00000
    290       3.1365      1.00000
    291       3.1652      1.00000
    292       3.1829      1.00000
    293       3.2001      1.00000
    294       3.2027      1.00000
    295       3.2232      1.00000
    296       3.2342      1.00000
    297       3.2429      1.00000
    298       3.2745      1.00000
    299       3.2815      1.00000
    300       3.2842      1.00000
    301       3.2982      1.00000
    302       3.3030      1.00000
    303       3.3101      1.00000
    304       3.3219      1.00000
    305       3.3295      1.00000
    306       3.3339      1.00000
    307       3.3394      1.00000
    308       3.3614      1.00000
    309       3.3693      1.00000
    310       3.3766      1.00000
    311       3.3796      1.00000
    312       3.3968      1.00000
    313       3.4486      1.00000
    314       3.4526      1.00000
    315       3.4623      1.00000
    316       3.4630      1.00000
    317       3.4732      1.00000
    318       3.5207      1.00000
    319       3.5263      1.00000
    320       3.5331      1.00000
    321       3.5526      1.00000
    322       3.5810      1.00000
    323       3.6032      1.00000
    324       3.6116      1.00000
    325       3.6244      1.00000
    326       3.6273      1.00000
    327       3.6712      1.00000
    328       3.7145      1.00000
    329       3.7181      1.00000
    330       3.7360      1.00000
    331       3.7485      1.00000
    332       3.7888      1.00000
    333       3.7978      1.00000
    334       3.8021      1.00000
    335       3.8405      1.00000
    336       3.8474      1.00000
    337       3.8502      1.00000
    338       3.8718      1.00000
    339       3.8789      1.00000
    340       3.8810      1.00000
    341       3.8854      1.00000
    342       3.9061      1.00000
    343       3.9065      1.00000
    344       3.9095      1.00000
    345       3.9158      1.00000
    346       3.9175      1.00000
    347       3.9368      1.00000
    348       3.9446      1.00000
    349       3.9533      1.00000
    350       3.9829      1.00000
    351       4.0002      1.00000
    352       4.0058      1.00000
    353       4.0145      1.00000
    354       4.0949      1.00000
    355       4.1048      1.00000
    356       4.1123      1.00000
    357       4.3167      1.00000
    358       4.3625      1.00000
    359       4.3925      1.00000
    360       4.4038      1.00000
    361       4.4073      1.00000
    362       4.4243      1.00000
    363       4.4425      1.00000
    364       4.4502      1.00000
    365       4.4654      1.00000
    366       4.4700      1.00000
    367       4.4705      1.00000
    368       4.4863      1.00000
    369       4.6417      1.00000
    370       4.6460      1.00000
    371       4.6537      1.00000
    372       4.7056      1.00000
    373       4.7273      1.00000
    374       4.7286      1.00000
    375       4.7298      1.00000
    376       4.7430      1.00000
    377       4.7620      1.00000
    378       4.7756      1.00000
    379       4.7839      1.00000
    380       4.7910      1.00000
    381       7.7071      1.00000
    382       8.4647      0.00000
    383       8.4682      0.00000
    384       8.4829      0.00000
    385       8.4955      0.00000
    386       8.5520      0.00000
    387       8.5656      0.00000
    388       8.5683      0.00000
    389       8.5717      0.00000
    390       8.5733      0.00000
    391       8.5889      0.00000
    392       8.6227      0.00000
    393       8.6312      0.00000
    394       8.6403      0.00000
    395       8.6436      0.00000
    396       8.6443      0.00000
    397       8.6493      0.00000
    398       8.6527      0.00000
    399       8.6541      0.00000
    400       8.6550      0.00000
    401       8.6562      0.00000
    402       8.6611      0.00000
    403       8.6749      0.00000
    404       8.6772      0.00000
    405       8.6806      0.00000
    406       8.6830      0.00000
    407       8.6978      0.00000
    408       8.7029      0.00000
    409       8.7108      0.00000
    410       8.7154      0.00000
    411       8.7388      0.00000
    412       8.7444      0.00000
    413       8.7509      0.00000
    414       8.7645      0.00000
    415       8.7698      0.00000
    416       8.7709      0.00000
    417       8.7726      0.00000
    418       8.7754      0.00000
    419       8.7779      0.00000
    420       8.7784      0.00000
    421       8.7801      0.00000
    422       8.7851      0.00000
    423       8.7852      0.00000
    424       8.7877      0.00000
    425       8.7882      0.00000
    426       8.7894      0.00000
    427       8.7919      0.00000
    428       8.7924      0.00000
    429       8.7957      0.00000
    430       8.8021      0.00000
    431       8.8113      0.00000
    432       8.8145      0.00000
    433       8.8195      0.00000
    434       8.8229      0.00000
    435       8.8264      0.00000
    436       8.8322      0.00000
    437       8.8402      0.00000
    438       8.8437      0.00000
    439       8.8567      0.00000
    440       8.8577      0.00000
    441       8.8646      0.00000
    442       8.8672      0.00000
    443       8.8734      0.00000
    444       8.8776      0.00000
    445       8.8800      0.00000
    446       8.8845      0.00000
    447       8.8854      0.00000
    448       8.8864      0.00000
    449       8.8938      0.00000
    450       8.9014      0.00000
    451       8.9040      0.00000
    452       8.9276      0.00000
    453       8.9387      0.00000
    454       8.9507      0.00000
    455       8.9535      0.00000
    456       8.9631      0.00000
    457       8.9656      0.00000
    458       8.9663      0.00000
    459       8.9727      0.00000
    460       8.9763      0.00000
    461       8.9774      0.00000
    462       8.9801      0.00000
    463       8.9834      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
 21.750 -16.324  -0.009  -0.011   0.012   0.006   0.007  -0.008
-16.324   8.070   0.004   0.005  -0.006  -0.003  -0.004   0.004
 -0.009   0.004  10.583   0.005  -0.002  -5.313  -0.004   0.002
 -0.011   0.005   0.005  10.584  -0.001  -0.004  -5.313   0.002
  0.012  -0.006  -0.002  -0.001  10.584   0.002   0.002  -5.315
  0.006  -0.003  -5.313  -0.004   0.002  14.045   0.003  -0.002
  0.007  -0.004  -0.004  -5.313   0.002   0.003  14.045  -0.002
 -0.008   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.004   0.000  -0.003  -0.002  -0.000   0.001
  0.003  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000  -0.000   0.002  -0.004  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.004  -0.003  -0.000  -0.002   0.002
  0.000  -0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.006   0.002   0.006   0.005  -0.000  -0.004  -0.003   0.000
  0.000  -0.000  -0.003   0.007   0.004   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.007   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.001   0.013   0.001  -0.001  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.002
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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   0.002   0.001  -0.001  -0.002  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000   0.000   0.003
 -0.000   0.001   0.013   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
 -0.001   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   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -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
 21.745 -16.319  -0.009  -0.011   0.012   0.006   0.007  -0.008
-16.319   8.067   0.004   0.005  -0.006  -0.003  -0.004   0.005
 -0.009   0.004  10.580   0.004  -0.002  -5.310  -0.004   0.002
 -0.011   0.005   0.004  10.581  -0.001  -0.004  -5.311   0.002
  0.012  -0.006  -0.002  -0.001  10.580   0.002   0.002  -5.312
  0.006  -0.003  -5.310  -0.004   0.002  14.043   0.003  -0.002
  0.007  -0.004  -0.004  -5.311   0.002   0.003  14.043  -0.002
 -0.008   0.005   0.002   0.002  -5.312  -0.002  -0.002  14.046
 -0.001   0.000   0.004   0.000  -0.003  -0.002  -0.000   0.001
  0.003  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.002  -0.004  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.004  -0.003  -0.000  -0.002   0.002
  0.000   0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.005   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.007   0.004   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.007   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.001  -0.000
 -0.001   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.001  -0.000
 -0.001   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.941  -0.007  -0.010   0.011   0.002   0.003  -0.004  -0.014   0.037  -0.002  -0.008   0.006  -0.002   0.008  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.001   0.000   0.006  -0.003   0.002  -0.002  -0.002  -0.000   0.000   0.000
 -0.001  -0.010   0.001   2.059   0.000  -0.001  -0.082   0.000  -0.002  -0.002   0.000   0.007  -0.003  -0.000   0.000   0.000
  0.001   0.011  -0.000   0.000   2.061   0.000   0.000  -0.083  -0.007  -0.002  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003   0.002  -0.001   0.001   0.001  -0.001   0.000  -0.000
 -0.000   0.003  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.001   0.001  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.004   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.001   0.000   0.004  -0.001   0.001   0.000  -0.000
  0.000  -0.014   0.006  -0.002  -0.007  -0.003   0.001   0.003   0.768  -0.005   0.002   0.044  -0.002   0.151  -0.001   0.000
  0.000   0.037  -0.003  -0.002  -0.002   0.002   0.001   0.001  -0.005   0.762  -0.006  -0.012   0.007  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.000  -0.001  -0.001  -0.000   0.000   0.002  -0.006   0.265  -0.004  -0.003   0.000  -0.001   0.047
  0.000  -0.008  -0.002   0.007  -0.008   0.001  -0.003   0.004   0.044  -0.012  -0.004   0.769  -0.002   0.010  -0.002  -0.001
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.007  -0.003  -0.002   0.268  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.001   0.151  -0.001   0.000   0.010  -0.000   0.031  -0.000   0.000
  0.001   0.008   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.002   0.001  -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   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.010  -0.002  -0.001   0.151  -0.000   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.068   0.263   0.020  -0.009  -0.165  -0.018   0.005   0.045  -0.059   0.024  -0.021  -0.039   0.008  -0.011   0.004
  0.001  -0.041  -0.001  -0.007   0.033   0.001   0.008  -0.038  -0.095   0.109  -0.003  -0.079  -0.004  -0.020   0.022  -0.000
 -0.003  -0.007   0.186  -0.005   0.002  -0.122  -0.006   0.002   0.031  -0.007  -0.010  -0.017  -0.005   0.006  -0.000  -0.002
 -0.001   0.067  -0.015  -0.318  -0.001   0.019   0.204   0.000   0.021   0.039  -0.025  -0.052   0.033   0.004   0.007  -0.004
 -0.000   0.044   0.001  -0.013   0.183   0.002   0.006  -0.123  -0.005  -0.016   0.033  -0.020   0.004  -0.000  -0.003   0.006
  0.006  -0.043   0.015   0.016  -0.006  -0.005  -0.005   0.001  -0.003  -0.031   0.006   0.010  -0.036  -0.001  -0.007   0.001
 -0.001  -0.047   0.009  -0.002  -0.232  -0.004  -0.000   0.157   0.012   0.015   0.008   0.009   0.024   0.002   0.003   0.001
 -0.005   0.077  -0.330  -0.026   0.012   0.188   0.020  -0.006  -0.052   0.067  -0.028   0.021   0.046  -0.009   0.013  -0.005
 -0.001   0.045   0.003   0.011  -0.045  -0.002  -0.009   0.043   0.105  -0.120   0.004   0.088   0.003   0.021  -0.025   0.001
  0.003   0.010  -0.236   0.004  -0.001   0.140   0.007  -0.002  -0.035   0.009   0.011   0.019   0.006  -0.006   0.000   0.002
  0.001  -0.077   0.021   0.401  -0.001  -0.022  -0.232   0.000  -0.023  -0.045   0.029   0.060  -0.038  -0.005  -0.008   0.005
  0.001  -0.050  -0.000   0.017  -0.232  -0.002  -0.007   0.140   0.008   0.018  -0.036   0.022  -0.005   0.001   0.003  -0.007
 -0.006   0.046  -0.017  -0.018   0.007   0.006   0.006  -0.002   0.003   0.034  -0.007  -0.011   0.041   0.001   0.007  -0.001
  0.000   0.054  -0.011   0.001   0.296   0.005   0.001  -0.179  -0.014  -0.016  -0.009  -0.013  -0.026  -0.002  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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   0.000  -0.000  -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  -0.001   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  -0.000   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  -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -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   0.001  -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   5.846   0.947   0.786   9.612
    2        2.032   5.847   0.949   0.787   9.614
    3        2.032   5.847   0.946   0.785   9.610
    4        2.031   5.846   0.942   0.780   9.600
    5        2.030   5.845   0.934   0.776   9.584
    6        2.030   5.845   0.935   0.776   9.586
    7        2.031   5.846   0.942   0.780   9.599
    8        2.031   5.845   0.937   0.778   9.592
    9        2.072   5.815   0.736   1.177   9.801
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.930   0.774   9.578
   12        2.030   5.844   0.929   0.773   9.575
   13        2.031   5.846   0.940   0.779   9.595
   14        2.032   5.847   0.949   0.787   9.615
   15        2.032   5.847   0.948   0.786   9.614
   16        2.031   5.845   0.937   0.779   9.592
   17        2.073   5.814   0.737   1.178   9.801
   18        2.031   5.845   0.939   0.779   9.594
   19        2.033   5.847   0.952   0.786   9.618
   20        2.041   5.839   1.023   0.812   9.715
   21        2.042   5.840   1.024   0.813   9.718
   22        2.032   5.847   0.950   0.785   9.614
   23        2.032   5.847   0.949   0.784   9.612
   24        2.031   5.844   0.937   0.778   9.590
   25        2.032   5.847   0.949   0.784   9.612
   26        2.032   5.847   0.947   0.785   9.610
   27        2.030   5.844   0.930   0.774   9.578
   28        2.030   5.844   0.929   0.774   9.577
   29        2.032   5.847   0.950   0.784   9.613
   30        2.031   5.843   0.939   0.780   9.594
   31        2.032   5.847   0.950   0.784   9.614
   32        2.031   5.846   0.943   0.780   9.601
   33        1.576   3.501   0.000   0.000   5.077
   34        1.578   3.513   0.000   0.000   5.091
   35        1.578   3.509   0.000   0.000   5.087
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.511   0.000   0.000   5.090
   39        1.578   3.508   0.000   0.000   5.086
   40        1.576   3.505   0.000   0.000   5.081
   41        1.576   3.505   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.501   0.000   0.000   5.077
   46        1.577   3.512   0.000   0.000   5.089
   47        1.578   3.509   0.000   0.000   5.087
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.079
   51        1.577   3.506   0.000   0.000   5.082
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.516   0.000   0.000   5.094
   55        1.577   3.508   0.000   0.000   5.084
   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   3.515   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   5.093
   61        1.576   3.507   0.000   0.000   5.083
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.092
   64        1.578   3.520   0.000   0.000   5.098
   65        1.577   3.507   0.000   0.000   5.084
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.508   0.000   0.000   5.085
   68        1.575   3.508   0.000   0.000   5.083
   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   3.496   0.000   0.000   5.070
   72        1.575   3.496   0.000   0.000   5.070
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.085
   75        1.577   3.503   0.000   0.000   5.080
   76        1.577   3.508   0.000   0.000   5.085
   77        1.578   3.522   0.000   0.000   5.100
   78        1.577   3.506   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.071
   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   3.484   0.000   0.000   5.059
   84        1.579   3.522   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   87        1.576   3.504   0.000   0.000   5.081
   88        1.578   3.509   0.000   0.000   5.086
   89        1.576   3.505   0.000   0.000   5.081
   90        1.577   3.508   0.000   0.000   5.085
   91        1.576   3.503   0.000   0.000   5.079
   92        1.577   3.505   0.000   0.000   5.082
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.578   3.509   0.000   0.000   5.086
--------------------------------------------------
tot        164.447 407.953  29.888  25.843 628.130



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.012
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.011   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.883   0.891
   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  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.891
   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  -0.000
   21       -0.000  -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000   0.000
   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   0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   29       -0.000  -0.000   0.000  -0.000  -0.000
   30        0.000   0.000  -0.000  -0.002  -0.001
   31        0.000  -0.000   0.000  -0.000  -0.000
   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  -0.000   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   0.000   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  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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   0.000   0.000   0.000   0.000
   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   0.000   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  -0.001   0.002   0.001

    CHARGE:  cpu time      0.0747: real time      0.0747
    FORLOC:  cpu time      0.0147: real time      0.0147
    FORHF :  cpu time     54.5315: real time     54.5625
    FORNL :  cpu time      0.6475: real time      0.6482
    STRESS:  cpu time      1.9474: real time      1.9489
    FORCOR:  cpu time      0.2719: real time      0.2723
    FORHAR:  cpu time      0.0246: real time      0.0246
    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  -18353.07314-18354.12481-18364.17582     5.22784     4.80747     3.26176
  Hartree  3587.94531  3587.39206  3584.75815    -6.41571     2.28881     1.18714
  E(xc)   -2770.21620 -2770.21963 -2770.23380     0.11770     0.01048     0.00907
  Local   -1468.40622 -1466.79367 -1453.55262     3.18326    -7.02206    -4.49121
  n-local   724.70286   724.79237   724.89562    -1.44299    -0.18287    -0.12820
  augment  -572.51015  -572.51007  -572.85775    -1.52453    -0.04361    -0.02184
  Kinetic 15511.47369 15511.33307 15510.65692     1.14867     0.23674     0.01627
  Fock     -982.49935  -982.49542  -981.66219     1.86423    -0.09049    -0.02914
  -------------------------------------------------------------------------------------
  Total      37.58889    37.54600    38.00062     2.15848     0.00448    -0.19616
  in kB      48.73105    48.67545    49.26482     2.79830     0.00581    -0.25430
  external pressure =       48.89 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
 -----------------------------------------------------------------------------------------------
   -.161E+01 -.195E+02 -.171E+02   0.117E+01 0.198E+02 0.176E+02   0.347E+00 -.280E+00 -.333E+00   0.236E-03 -.749E-03 -.601E-03
   0.196E+02 0.380E+01 -.178E+02   -.199E+02 -.332E+01 0.181E+02   0.248E+00 -.405E+00 -.292E+00   -.790E-04 -.276E-03 -.386E-03
   0.204E+02 -.203E+02 -.171E+01   -.208E+02 0.207E+02 0.203E+01   0.223E+00 -.239E+00 -.232E+00   -.288E-03 -.508E-03 0.144E-03
   -.442E+01 -.576E+01 -.348E+01   0.439E+01 0.578E+01 0.369E+01   0.101E-01 -.740E-02 -.143E+00   0.409E-03 -.550E-03 -.140E-03
   -.384E+02 -.378E+02 -.419E+02   0.382E+02 0.376E+02 0.423E+02   0.130E+00 0.152E+00 -.358E+00   -.192E-03 -.411E-03 0.111E-03
   0.400E+02 0.383E+02 -.417E+02   -.398E+02 -.382E+02 0.421E+02   -.188E+00 -.144E+00 -.333E+00   -.234E-03 0.906E-03 -.191E-03
   0.659E+01 0.378E+01 -.362E+01   -.659E+01 -.373E+01 0.381E+01   -.207E-01 -.218E-01 -.158E+00   -.865E-04 0.567E-03 -.592E-03
   -.443E+02 -.450E+02 -.417E+02   0.440E+02 0.447E+02 0.407E+02   0.284E+00 0.193E+00 0.755E+00   -.110E-03 -.871E-03 0.197E-03
   0.113E+03 -.112E+03 -.116E+03   -.114E+03 0.113E+03 0.116E+03   -.182E+00 0.176E+00 0.346E+00   0.566E-03 -.748E-03 0.512E-03
   0.451E+02 0.434E+02 -.422E+02   -.448E+02 -.430E+02 0.412E+02   -.212E+00 -.274E+00 0.729E+00   0.225E-03 0.570E-03 0.268E-03
   0.397E+02 -.459E+02 0.408E+02   -.389E+02 0.457E+02 -.406E+02   -.610E+00 0.201E+00 -.117E+00   -.364E-03 -.775E-03 -.234E-04
   0.458E+02 -.387E+02 0.389E+02   -.456E+02 0.379E+02 -.388E+02   -.207E+00 0.579E+00 -.703E-01   -.415E-03 0.113E-03 -.231E-03
   0.641E+01 -.634E+01 0.649E+01   -.642E+01 0.635E+01 -.626E+01   -.804E-02 -.200E-02 -.156E+00   -.318E-03 -.109E-02 -.558E-04
   -.197E+02 0.636E+00 -.162E+02   0.201E+02 -.111E+01 0.166E+02   -.254E+00 0.349E+00 -.374E+00   0.506E-03 0.882E-03 -.216E-03
   -.906E+00 0.192E+02 -.163E+02   0.134E+01 -.195E+02 0.167E+02   -.329E+00 0.244E+00 -.341E+00   -.875E-04 -.469E-04 -.412E-03
   -.432E+02 -.410E+02 -.396E+02   0.429E+02 0.407E+02 0.387E+02   0.165E+00 0.202E+00 0.651E+00   0.109E-03 -.434E-03 -.260E-03
   -.116E+03 0.116E+03 -.115E+03   0.116E+03 -.116E+03 0.115E+03   0.204E+00 -.191E+00 0.288E+00   -.800E-03 0.699E-03 -.314E-03
   0.429E+02 0.427E+02 -.390E+02   -.426E+02 -.424E+02 0.382E+02   -.247E+00 -.165E+00 0.689E+00   -.226E-03 0.328E-03 0.524E-03
   -.119E+02 -.120E+02 -.130E+01   0.119E+02 0.120E+02 0.734E+00   0.175E-01 0.160E-01 0.452E+00   0.251E-03 -.885E-03 -.249E-03
   -.120E+03 -.120E+03 0.116E+03   0.118E+03 0.119E+03 -.115E+03   0.112E+01 0.112E+01 -.911E+00   0.241E-03 -.629E-03 -.170E-04
   0.117E+03 0.120E+03 0.115E+03   -.115E+03 -.118E+03 -.114E+03   -.102E+01 -.111E+01 -.830E+00   0.225E-04 0.415E-03 0.653E-03
   0.102E+02 0.120E+02 -.789E+00   -.102E+02 -.119E+02 0.245E+00   0.296E-01 -.409E-01 0.426E+00   0.808E-04 0.608E-03 0.181E-04
   -.310E+01 -.123E+02 0.143E+02   0.353E+01 0.123E+02 -.142E+02   -.313E+00 0.193E-01 -.107E+00   0.148E-03 -.582E-03 -.390E-03
   0.404E+02 -.405E+02 0.466E+02   -.396E+02 0.397E+02 -.457E+02   -.554E+00 0.549E+00 -.716E+00   -.388E-04 -.475E-03 0.404E-03
   0.133E+02 0.370E+01 0.157E+02   -.132E+02 -.414E+01 -.155E+02   -.572E-01 0.292E+00 -.155E+00   -.128E-03 0.839E-03 0.114E-03
   -.178E+02 0.191E+02 -.284E+01   0.182E+02 -.193E+02 0.312E+01   -.262E+00 0.205E+00 -.219E+00   0.451E-04 0.342E-03 0.606E-03
   -.467E+02 0.386E+02 0.401E+02   0.463E+02 -.379E+02 -.399E+02   0.291E+00 -.576E+00 -.146E+00   -.344E-03 0.703E-03 0.110E-03
   -.377E+02 0.457E+02 0.388E+02   0.371E+02 -.453E+02 -.387E+02   0.538E+00 -.250E+00 -.740E-01   0.296E-03 0.434E-03 0.387E-03
   -.132E+02 -.174E+01 0.153E+02   0.131E+02 0.211E+01 -.150E+02   0.961E-01 -.307E+00 -.147E+00   0.425E-04 0.923E-04 -.158E-03
   -.417E+02 0.420E+02 0.489E+02   0.410E+02 -.412E+02 -.480E+02   0.609E+00 -.612E+00 -.786E+00   -.263E-03 0.124E-02 0.632E-03
   0.242E+01 0.130E+02 0.138E+02   -.285E+01 -.128E+02 -.136E+02   0.320E+00 -.114E+00 -.134E+00   0.798E-04 0.414E-03 0.314E-04
   -.594E+01 0.626E+01 0.822E+01   0.596E+01 -.627E+01 -.803E+01   -.346E-02 -.171E-01 -.168E+00   0.246E-03 0.577E-03 -.133E-04
   -.108E+01 0.625E+00 0.183E+01   0.128E+01 -.644E+00 -.182E+01   -.167E+00 -.686E-02 -.375E-02   -.891E-04 0.360E-03 0.833E-06
   -.394E+02 0.393E+02 0.894E+01   0.401E+02 -.399E+02 -.928E+01   -.637E+00 0.544E+00 0.297E+00   -.120E-04 0.247E-03 0.150E-03
   -.302E+02 -.120E+02 0.287E+02   0.303E+02 0.130E+02 -.290E+02   -.980E-01 -.886E+00 0.226E+00   0.120E-04 0.348E-03 0.176E-03
   0.273E+02 0.305E+02 0.137E+02   -.272E+02 -.307E+02 -.148E+02   0.166E-01 0.106E+00 0.903E+00   0.101E-03 0.496E-03 0.818E-04
   0.618E+00 0.409E+00 0.397E+01   -.653E+00 -.441E+00 -.434E+01   0.331E-01 -.403E-03 0.358E+00   -.437E-04 -.197E-03 -.511E-04
   -.289E+02 -.293E+02 0.155E+02   0.290E+02 0.294E+02 -.168E+02   0.411E-02 -.105E+00 0.110E+01   0.702E-04 -.599E-03 -.106E-03
   0.259E+02 0.118E+02 0.273E+02   -.257E+02 -.128E+02 -.274E+02   -.183E+00 0.879E+00 0.321E-01   -.408E-04 -.930E-04 0.182E-03
   0.170E+01 0.712E+01 0.786E+01   -.209E+01 -.704E+01 -.791E+01   0.295E+00 -.891E-01 0.488E-01   0.152E-04 0.400E-03 -.112E-03
   -.806E+01 -.281E+01 0.963E+01   0.801E+01 0.336E+01 -.990E+01   0.380E-01 -.493E+00 0.240E+00   0.915E-04 -.138E-03 0.520E-05
   -.104E+01 0.781E+00 -.279E+01   0.120E+01 -.839E+00 0.318E+01   -.135E+00 0.243E-01 -.308E+00   0.349E-04 0.374E-03 -.210E-03
   -.799E+01 0.731E+01 -.607E+01   0.787E+01 -.718E+01 0.672E+01   0.120E+00 -.142E+00 -.584E+00   -.570E-04 0.391E-03 0.162E-03
   -.415E+02 -.539E+01 -.384E+02   0.424E+02 0.545E+01 0.389E+02   -.772E+00 -.508E-01 -.393E+00   0.122E-03 0.175E-03 -.289E-04
   0.506E+00 -.119E+00 0.375E+01   -.550E+00 0.861E-01 -.392E+01   0.308E-01 0.114E-01 0.129E+00   0.306E-04 -.175E-03 0.146E-03
   0.399E+02 -.391E+02 0.885E+01   -.407E+02 0.398E+02 -.902E+01   0.632E+00 -.513E+00 0.132E+00   -.807E-04 -.343E-03 -.477E-04
   0.115E+02 0.284E+02 0.275E+02   -.124E+02 -.284E+02 -.277E+02   0.729E+00 -.579E-01 0.134E+00   -.903E-04 0.324E-03 0.228E-03
   0.778E+01 0.232E+01 0.654E+01   -.788E+01 -.287E+01 -.652E+01   0.108E+00 0.475E+00 -.376E-02   -.732E-04 -.282E-03 -.184E-03
   -.301E+01 -.784E+01 0.697E+01   0.369E+01 0.780E+01 -.699E+01   -.596E+00 0.210E-01 0.774E-01   -.442E-04 -.562E-03 -.275E-03
   -.136E+01 -.774E-01 -.411E+01   0.151E+01 0.145E+00 0.522E+01   -.121E+00 -.809E-01 -.997E+00   -.134E-03 0.208E-03 0.154E-03
   0.894E+01 0.789E+01 -.412E+00   -.906E+01 -.793E+01 0.287E+00   0.108E+00 0.185E-01 0.107E+00   -.127E-03 0.304E-03 -.130E-03
   0.207E+01 -.111E+01 -.101E+01   -.220E+01 0.112E+01 0.113E+01   0.107E+00 -.298E-01 -.812E-01   0.279E-04 -.203E-03 -.198E-03
   -.735E+01 -.850E+01 0.219E+01   0.726E+01 0.857E+01 -.263E+01   0.915E-01 -.940E-01 0.390E+00   0.240E-03 -.210E-03 0.876E-04
   0.403E+02 0.653E+01 -.408E+02   -.411E+02 -.655E+01 0.414E+02   0.597E+00 0.318E-01 -.505E+00   -.740E-04 0.489E-04 0.423E-04
   -.417E+01 0.667E+01 -.865E+01   0.452E+01 -.657E+01 0.860E+01   -.347E+00 -.988E-01 0.621E-01   0.246E-03 0.409E-03 0.427E-04
   -.556E+01 0.451E+01 -.631E+01   0.524E+01 -.490E+01 0.602E+01   0.269E+00 0.337E+00 0.251E+00   0.155E-03 -.255E-03 0.126E-03
   -.125E+02 -.282E+02 0.278E+02   0.135E+02 0.282E+02 -.280E+02   -.914E+00 0.384E-01 0.168E+00   0.394E-04 -.366E-03 0.546E-04
   0.405E+00 -.837E+00 -.179E+01   -.485E+00 0.885E+00 0.197E+01   0.866E-01 -.438E-01 -.153E+00   -.159E-03 -.229E-03 -.718E-04
   0.813E+01 -.681E+01 -.870E+01   -.809E+01 0.670E+01 0.963E+01   -.494E-01 0.606E-01 -.794E+00   -.783E-04 -.295E-03 -.142E-03
   0.645E+01 0.413E+02 -.389E+02   -.662E+01 -.421E+02 0.394E+02   0.141E+00 0.752E+00 -.431E+00   0.261E-04 0.176E-03 0.652E-04
   0.100E+02 -.666E+01 -.787E+01   -.102E+02 0.723E+01 0.782E+01   0.167E+00 -.492E+00 0.548E-01   0.119E-03 -.220E-03 -.863E-05
   0.756E+01 -.842E+01 -.822E+01   -.822E+01 0.845E+01 0.814E+01   0.570E+00 -.217E-01 0.116E+00   -.497E-04 -.218E-03 -.138E-03
   -.495E+01 -.404E+02 -.395E+02   0.483E+01 0.412E+02 0.400E+02   0.983E-01 -.654E+00 -.467E+00   -.306E-04 -.397E-03 -.461E-04
   0.151E+02 -.166E+02 -.163E+02   -.143E+02 0.160E+02 0.157E+02   -.674E+00 0.496E+00 0.543E+00   0.194E-04 -.407E-03 -.767E-06
   -.689E-01 0.955E+00 -.193E+02   0.101E+00 -.988E+00 0.194E+02   -.203E-01 0.221E-01 -.937E-01   0.128E-03 0.188E-03 -.549E-04
   0.369E+01 -.183E+02 0.100E+01   -.374E+01 0.184E+02 -.878E+00   0.372E-01 -.145E+00 -.106E+00   -.624E-04 -.313E-03 -.255E-03
   -.184E+02 -.186E+02 -.157E+02   0.185E+02 0.186E+02 0.155E+02   -.652E-01 -.845E-02 0.220E+00   0.504E-04 -.286E-03 -.105E-03
   -.603E+00 -.587E+00 -.895E+02   0.594E+00 0.678E+00 0.907E+02   0.401E-01 -.628E-01 -.109E+01   -.161E-03 0.115E-03 -.185E-03
   0.184E+02 0.158E+02 -.131E+02   -.184E+02 -.157E+02 0.125E+02   0.949E-02 -.132E+00 0.480E+00   0.278E-04 0.360E-03 -.265E-04
   -.131E+01 0.288E+00 -.263E+01   0.150E+01 -.313E+00 0.261E+01   -.165E+00 -.181E-01 0.413E-01   0.168E-03 -.155E-03 -.640E-04
   -.192E+02 -.807E+02 0.204E+02   0.203E+02 0.808E+02 -.214E+02   -.100E+01 -.117E+00 0.914E+00   0.270E-03 -.275E-03 0.141E-03
   0.810E+02 0.175E+02 0.217E+02   -.812E+02 -.185E+02 -.230E+02   0.132E+00 0.966E+00 0.107E+01   -.337E-04 -.241E-03 0.152E-03
   -.202E+01 0.172E+02 0.166E+01   0.195E+01 -.173E+02 -.173E+01   0.476E-01 0.763E-01 0.763E-01   -.126E-03 0.509E-03 0.350E-04
   0.137E+02 -.152E+02 0.160E+02   -.132E+02 0.149E+02 -.159E+02   -.360E+00 0.317E+00 -.469E-01   -.129E-03 -.454E-03 -.638E-04
   0.283E+01 0.943E+00 0.177E+02   -.316E+01 -.102E+01 -.179E+02   0.275E+00 0.567E-01 0.208E+00   -.740E-04 0.470E-03 0.107E-03
   0.196E+01 0.245E+01 -.277E+01   -.208E+01 -.302E+01 0.312E+01   0.997E-01 0.462E+00 -.295E+00   -.458E-05 -.380E-03 -.183E-03
   -.168E+02 0.173E+02 -.169E+02   0.162E+02 -.168E+02 0.163E+02   0.486E+00 -.484E+00 0.549E+00   0.616E-04 0.184E-03 -.136E-05
   -.190E+01 -.107E+01 -.183E+02   0.206E+01 0.116E+01 0.183E+02   -.156E+00 -.105E+00 -.745E-01   0.304E-04 -.176E-03 0.877E-04
   -.790E+02 -.190E+02 0.184E+02   0.790E+02 0.202E+02 -.194E+02   0.611E-01 -.991E+00 0.838E+00   0.135E-03 0.284E-03 0.198E-05
   0.192E+02 0.792E+02 0.213E+02   -.204E+02 -.791E+02 -.225E+02   0.101E+01 -.632E-01 0.101E+01   -.177E-03 0.314E-03 0.194E-03
   0.174E+02 -.453E+01 0.314E+01   -.175E+02 0.467E+01 -.327E+01   0.102E+00 -.169E+00 0.106E+00   -.109E-04 -.231E-03 0.197E-03
   -.254E+00 -.442E+00 -.154E+01   -.147E+01 -.131E+01 0.342E+01   0.152E+01 0.151E+01 -.164E+01   0.942E-04 -.232E-03 -.927E-04
   0.238E+01 -.168E+01 0.735E+02   -.254E+01 0.179E+01 -.726E+02   0.112E+00 -.849E-01 -.785E+00   0.994E-04 -.484E-04 0.403E-04
   0.101E+01 0.695E+00 0.621E+00   0.586E+00 0.105E+01 0.997E+00   -.136E+01 -.151E+01 -.141E+01   -.492E-04 0.384E-03 -.880E-04
   0.703E+00 0.679E+00 -.372E+01   -.706E+00 -.793E+00 0.444E+01   -.339E-01 0.788E-01 -.614E+00   -.947E-04 -.105E-03 -.150E-03
   -.175E+01 -.184E+02 -.313E+01   0.175E+01 0.186E+02 0.327E+01   -.123E-01 -.173E+00 -.110E+00   0.253E-04 -.186E-03 0.166E-04
   0.194E+02 0.157E+01 0.681E+00   -.196E+02 -.160E+01 -.958E+00   0.178E+00 0.147E-01 0.192E+00   -.187E-03 0.211E-03 -.103E-03
   -.192E+01 0.124E+01 -.153E+01   0.211E+01 -.109E+01 0.172E+01   -.176E+00 -.169E+00 -.167E+00   0.197E-03 0.453E-03 -.122E-03
   -.192E+02 0.218E+01 0.980E+00   0.195E+02 -.213E+01 -.948E+00   -.271E+00 -.472E-01 -.405E-01   0.853E-05 -.155E-03 0.318E-04
   -.132E+02 0.142E+02 0.170E+02   0.126E+02 -.138E+02 -.169E+02   0.482E+00 -.356E+00 -.700E-01   0.125E-04 0.467E-03 0.165E-03
   0.237E+00 -.162E+01 0.179E+02   -.216E+00 0.181E+01 -.182E+02   -.543E-01 -.161E+00 0.262E+00   0.172E-04 -.248E-03 -.287E-04
   -.180E+02 0.608E+00 -.267E+01   0.181E+02 -.788E+00 0.281E+01   -.442E-01 0.141E+00 -.152E+00   0.227E-04 0.294E-03 0.155E-03
   0.124E+01 0.179E+02 -.207E+01   -.126E+01 -.180E+02 0.205E+01   0.119E-01 0.642E-01 0.155E-01   -.737E-04 0.326E-03 0.272E-04
   -.261E+01 -.225E+01 -.185E+01   0.321E+01 0.234E+01 0.200E+01   -.503E+00 -.793E-01 -.126E+00   0.756E-04 -.542E-04 -.124E-03
   -.144E+01 0.298E+01 -.295E+01   0.129E+01 -.332E+01 0.328E+01   0.150E+00 0.273E+00 -.296E+00   0.675E-05 -.131E-03 0.976E-04
 -----------------------------------------------------------------------------------------------
   -.365E+00 0.112E+01 0.564E+01   0.206E-12 -.298E-12 -.765E-12   0.246E+00 -.141E+01 -.344E+01   -.571E-04 0.651E-03 0.217E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36958      0.02571     -0.01867         0.005784      0.016435      0.023002
      8.06396      2.73293     -0.02339        -0.021511     -0.043614     -0.001993
      8.06705      0.02704      2.66527        -0.043917      0.037859      0.020519
      0.01190      0.04335     10.72295        -0.018810      0.016368      0.021369
      2.68708      2.71506     -0.01365        -0.011336     -0.013202      0.007927
      5.37764      5.40147     -0.00538         0.003035      0.002337     -0.046912
      8.06171      8.08801     10.73034        -0.029313      0.020125     -0.020090
      2.68703      0.03149      2.66651         0.015991      0.020084      0.010792
      5.43540      2.65086      2.58614        -0.002832     -0.040513      0.052883
      8.05409      5.40681      2.66574         0.012737     -0.031631     -0.001369
      5.37320      0.03874      5.35205        -0.005312      0.002897     -0.004417
      8.04372      2.71864      5.34714         0.003416     -0.018108     -0.000231
      8.05151      0.04770      8.03109        -0.019825      0.012333      0.021606
      0.00262      5.40209     -0.00843         0.016421     -0.017586     -0.045066
      2.70141      8.09005     -0.00218        -0.000559     -0.014558     -0.035266
      0.00946      2.71213      2.66119        -0.001723     -0.020707     -0.002293
      2.63052      5.45370      2.60579         0.013125     -0.000405     -0.038541
      5.38351      8.07211      2.67163        -0.012966      0.058447      0.006572
     -0.01171      0.01574      5.34369        -0.004976      0.019467      0.023407
      2.58583      2.61233      5.43832         0.006377     -0.042329     -0.027005
      5.47509      5.49721      5.44663         0.015131      0.003682     -0.010467
      8.07431      8.10589      5.34926         0.008750      0.024920      0.011035
      2.68885      0.01593      8.06055         0.022104      0.004309     -0.019713
      5.37358      2.71242      8.02475         0.044262     -0.012905     -0.022815
      8.07567      5.41297      8.06121        -0.011988     -0.059241      0.001325
      0.00777      8.08815      2.67677         0.003986      0.015047      0.004617
      0.01139      5.40632      5.35871         0.021243     -0.032253     -0.014463
      2.69070      8.06918      5.36530         0.015610      0.023053     -0.007483
     -0.01526      2.73055      8.05099         0.013280     -0.024631      0.016553
      2.68058      5.40871      8.03862         0.010463      0.014687     -0.029000
      5.37281      8.10189      8.06466        -0.013056      0.004659     -0.009298
      0.01258      8.09090      8.04702         0.013090     -0.027752     -0.024481
      9.39133      4.06174      4.00846         0.007089     -0.015506      0.010076
      1.30181      6.78763      4.05491        -0.026277      0.008128      0.008567
      1.33102      4.03508      6.73422        -0.002590      0.008797     -0.002008
      6.75290      6.78428      4.04220         0.028515     -0.049571     -0.026036
      9.39723      9.42534      4.00298         0.008409     -0.022229      0.047468
      1.30779      1.32581      4.03381         0.041618      0.030224     -0.013106
      6.73996      4.08572      6.74955        -0.006786      0.033909     -0.059975
      9.42414      6.75017      6.69827        -0.038297     -0.012904      0.003255
      1.35180      9.40066      6.70274         0.001017      0.000941     -0.004396
      9.39463      4.07960      9.36889         0.010847     -0.024607      0.042462
      1.35661      6.74830      9.36088         0.014266     -0.027125     -0.016691
      1.27817      4.02287      1.28176         0.017895     -0.001076     -0.001992
      4.03077      9.41384      4.02550        -0.001372     -0.002725     -0.018361
      6.76997      1.31758      4.03471        -0.009159      0.038633     -0.006517
      4.06082      6.75182      6.74796        -0.024828      0.003238     -0.005184
      6.71230      9.45151      6.69421         0.027910     -0.004433      0.009438
      9.36589      1.38803      6.67850         0.003988     -0.006466      0.057871
      4.02621      4.05616      9.28871         0.014746     -0.013190     -0.030169
      6.72055      6.74984      9.39844         0.001041     -0.012250      0.003767
      9.39526      9.44248      9.36704        -0.001101     -0.013415      0.039554
      1.34789      1.38793      9.38860         0.007755     -0.036300      0.012670
      6.77958      4.08923      1.28241        -0.015914      0.032081      0.003590
      9.38671      6.73876      1.33725        -0.042535      0.003079      0.015231
      1.35952      9.44457      1.34182        -0.018980      0.009694     -0.008390
      3.99519      1.34181      6.73189         0.023498      0.042747      0.008078
      4.02693      9.41699      9.38611         0.025585      0.017127      0.008455
      6.71223      1.39076      9.33354        -0.021758     -0.035205      0.021907
      4.07411      6.80284      1.29296         0.004249      0.001833     -0.007287
      6.71888      9.39284      1.33535        -0.024463      0.015626      0.004462
      9.42396      1.38158      1.31845        -0.000946      0.004885      0.053563
      3.99914      1.30174      1.27201        -0.014770      0.030502      0.008163
      6.76707      1.32039      1.26701        -0.032244      0.052476      0.020747
      9.39386      4.06089      1.32851         0.015258      0.005460      0.046349
      9.40139      1.38142      4.00292        -0.005918     -0.001275      0.007942
      1.35783      1.37357      1.34805        -0.031045      0.013455      0.003200
      4.02457      4.05192      1.30646         0.042856      0.027728     -0.026520
      6.72216      6.72904      1.35392        -0.027365      0.041235     -0.003377
      9.40649      9.42895      1.31819         0.004064     -0.036543      0.027567
      3.98005      1.48704      4.05929        -0.001138      0.009865     -0.016491
      6.59421      4.10255      4.06805         0.009653      0.058275     -0.029116
      9.39754      6.73693      4.01592        -0.008106     -0.006267      0.024963
      6.68069      1.39825      6.67235         0.018350      0.042149      0.059100
      9.39883      4.06944      6.68781        -0.002909     -0.004666      0.014176
      9.39906      1.39330      9.36531        -0.001801     -0.037647      0.015347
      1.31162      6.78953      1.29104        -0.012243     -0.021235      0.023058
      4.04163      9.42045      1.34852        -0.015644     -0.019127     -0.011609
      1.45216      3.99802      4.06112         0.026581      0.023142     -0.006838
      4.08418      6.61619      4.07564        -0.001077      0.011367     -0.029917
      6.71014      9.42160      4.01575         0.010373     -0.030557     -0.004510
      1.31075      1.34608      6.72218         0.007987     -0.013919     -0.005872
      4.03832      4.04423      6.43560        -0.022743      0.025258     -0.031001
      6.74557      6.77747      6.72707         0.031323      0.016375     -0.001785
      9.40208      9.43418      6.68884        -0.037924     -0.014831      0.005736
      4.03771      1.37409      9.36714        -0.000553      0.004287      0.011091
      6.70907      4.06120      9.38240        -0.022525      0.006143     -0.051952
      9.40239      6.76422      9.38430        -0.003817     -0.042144      0.004684
      1.35344      9.41530      4.02273        -0.009805      0.018846     -0.008132
      1.36827      6.72044      6.70267         0.004468     -0.009236     -0.029827
      4.03544      9.41261      6.70509        -0.034170      0.016840     -0.004231
      1.34378      4.07409      9.37615         0.034032     -0.010442     -0.029002
      4.03123      6.73404      9.38452        -0.004188     -0.019151      0.003066
      6.71364      9.43121      9.37792         0.019087      0.010606      0.012136
      1.34498      9.43459      9.38938         0.015851     -0.018182     -0.008154
 -----------------------------------------------------------------------------------
    total drift:                               -0.044732     -0.413572     -0.038583


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.24116403 eV

  energy  without entropy=    -1021.24116403  energy(sigma->0) =    -1021.24116403

 d Force = 0.1360770E-01[ 0.586E-02, 0.214E-01]  d Energy = 0.1355539E-01 0.523E-04
 d Force = 0.1784119E+01[ 0.160E+01, 0.197E+01]  d Ewald  = 0.1784133E+01-0.138E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9606: real time      3.9626


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.013555  1 .order   -0.013608   -0.021360   -0.005856
  (g-gl).g = 0.187E-01      g.g   = 0.191E-01  gl.gl    = 0.518E-01
 g(Force)  = 0.191E-01   g(Stress)= 0.000E+00 ortho     = 0.271E-03
 gamma     =   0.36138
 trial     =   1.11343
 opt step  =   1.54613  (harmonic =   1.53397) maximal distance =0.01029599
 next E    = -1021.242299   (d E  =  -0.01469)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0276: real time      0.0861
    FEWALD:  cpu time      0.0042: real time      0.0042

 real space projection operators:
  total allocation   :      64509.88 KBytes
  max/ min on nodes  :       4812.12       3674.56

    ORTHCH:  cpu time      0.2128: real time      0.2128
     LOOP+:  cpu time    474.8007: real time    475.3139


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2662: real time      0.2662
    SETDIJ:  cpu time      3.6852: real time      3.6870
     EDDAV:  cpu time     26.0366: real time     26.0545
       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     30.0671: real time     30.0868

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.2231541E-01  (-0.1258939E+00)
 number of electron     762.0000024 magnetization       0.0000000
 augmentation part      -16.2522001 magnetization       0.0014045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55071.56612135
  -Hartree energ DENC   =    -10759.53981043
  -exchange      EXHF   =      2069.64172995
  -V(xc)+E(xc)   XCENC  =      1528.31664677
  PAW double counting   =     61013.59155225   -60405.71351074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.06229218
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.21884773 eV

  energy without entropy =    -1021.21884773  energy(sigma->0) =    -1021.21884773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2959
    SETDIJ:  cpu time      3.7219: real time      3.7238
     EDDAV:  cpu time     27.3884: real time     27.4069
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0772
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.4684: real time     31.5057

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.2153444E-01  (-0.1058326E-01)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2519540 magnetization       0.0014506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55071.56612135
  -Hartree energ DENC   =    -10759.52480727
  -exchange      EXHF   =      2069.64064361
  -V(xc)+E(xc)   XCENC  =      1528.31507721
  PAW double counting   =     61013.64230153   -60405.76235221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09808170
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24038217 eV

  energy without entropy =    -1021.24038217  energy(sigma->0) =    -1021.24038217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2767: real time      0.2944
    SETDIJ:  cpu time      3.7162: real time      3.7179
     EDDAV:  cpu time     27.7538: real time     27.7716
       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     31.8258: real time     31.8630

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.1879076E-02  (-0.1005679E-02)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2513906 magnetization       0.0014822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55071.56612135
  -Hartree energ DENC   =    -10759.54224043
  -exchange      EXHF   =      2069.64730137
  -V(xc)+E(xc)   XCENC  =      1528.31644027
  PAW double counting   =     61013.47537652   -60405.59467882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09129680
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24226124 eV

  energy without entropy =    -1021.24226124  energy(sigma->0) =    -1021.24226124
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2963
    SETDIJ:  cpu time      3.7166: real time      3.7180
     EDDAV:  cpu time     28.2234: real time     28.2436
       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     32.2988: real time     32.3376

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) : 0.6384217E-04  (-0.2327497E-03)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2512119 magnetization       0.0014845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55071.56612135
  -Hartree energ DENC   =    -10759.54409402
  -exchange      EXHF   =      2069.64496749
  -V(xc)+E(xc)   XCENC  =      1528.31653914
  PAW double counting   =     61013.32385694   -60405.44416616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.08613745
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24219740 eV

  energy without entropy =    -1021.24219740  energy(sigma->0) =    -1021.24219740
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2775: real time      0.2958
    SETDIJ:  cpu time      3.7177: real time      3.7198
     EDDAV:  cpu time     27.8365: real time     27.8558
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9100: real time     31.9498

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5054628E-04  (-0.9006782E-04)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2513184 magnetization       0.0014756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55071.56612135
  -Hartree energ DENC   =    -10759.54517451
  -exchange      EXHF   =      2069.64478518
  -V(xc)+E(xc)   XCENC  =      1528.31644499
  PAW double counting   =     61013.22343332   -60405.34489106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.08368252
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24224795 eV

  energy without entropy =    -1021.24224795  energy(sigma->0) =    -1021.24224795
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2944: real time      0.2945
    SETDIJ:  cpu time      3.7149: real time      3.7171
     EDDAV:  cpu time     28.1753: real time     28.1952
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2639: real time     32.2861

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.1363984E-04  (-0.3441290E-04)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2513827 magnetization       0.0014908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55071.56612135
  -Hartree energ DENC   =    -10759.54914941
  -exchange      EXHF   =      2069.64556596
  -V(xc)+E(xc)   XCENC  =      1528.31656500
  PAW double counting   =     61013.14194695   -60405.26368434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.08034241
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24226159 eV

  energy without entropy =    -1021.24226159  energy(sigma->0) =    -1021.24226159
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2942
    SETDIJ:  cpu time      3.7139: real time      3.7158
     EDDAV:  cpu time     28.2300: real time     28.2500
       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     32.3019: real time     32.3386

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.1077461E-04  (-0.1312511E-04)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2514412 magnetization       0.0015054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55071.56612135
  -Hartree energ DENC   =    -10759.54916195
  -exchange      EXHF   =      2069.64474208
  -V(xc)+E(xc)   XCENC  =      1528.31650685
  PAW double counting   =     61013.09201085   -60405.21371540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.07949144
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24227236 eV

  energy without entropy =    -1021.24227236  energy(sigma->0) =    -1021.24227236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2770: real time      0.2955
    SETDIJ:  cpu time      3.7154: real time      3.7167
     EDDAV:  cpu time     28.0004: real time     28.0204
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1001: real time      0.1001
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0951: real time     32.1350

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.3771900E-05  (-0.5350841E-05)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2514700 magnetization       0.0015147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55071.56612135
  -Hartree energ DENC   =    -10759.54877661
  -exchange      EXHF   =      2069.64465974
  -V(xc)+E(xc)   XCENC  =      1528.31649339
  PAW double counting   =     61013.06145560   -60405.18295319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.07999171
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24227614 eV

  energy without entropy =    -1021.24227614  energy(sigma->0) =    -1021.24227614
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2952
    SETDIJ:  cpu time      3.7146: real time      3.7159
     EDDAV:  cpu time     26.5518: real time     26.5717
       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     30.6259: real time     30.6629

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.2096091E-05  (-0.2276415E-05)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2514727 magnetization       0.0015244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55071.56612135
  -Hartree energ DENC   =    -10759.54762328
  -exchange      EXHF   =      2069.64454317
  -V(xc)+E(xc)   XCENC  =      1528.31646961
  PAW double counting   =     61013.04310217   -60405.16445188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.08115467
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24227823 eV

  energy without entropy =    -1021.24227823  energy(sigma->0) =    -1021.24227823
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2945
    SETDIJ:  cpu time      3.7159: real time      3.7178
     EDDAV:  cpu time     26.4099: real time     26.4285
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0763: real time      0.0764
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.4837: real time     30.5192

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.1203769E-05  (-0.1173056E-05)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2514718 magnetization       0.0015317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55071.56612135
  -Hartree energ DENC   =    -10759.54697851
  -exchange      EXHF   =      2069.64461828
  -V(xc)+E(xc)   XCENC  =      1528.31645709
  PAW double counting   =     61013.03234610   -60405.15361117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.08194788
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24227944 eV

  energy without entropy =    -1021.24227944  energy(sigma->0) =    -1021.24227944
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2951
    SETDIJ:  cpu time      3.7149: real time      3.7168
     EDDAV:  cpu time     25.3943: real time     25.4106
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.4053: real time     29.4236

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.7619165E-06  (-0.5511355E-06)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -16.2514718 magnetization       0.0015317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55071.56612135
  -Hartree energ DENC   =    -10759.54674047
  -exchange      EXHF   =      2069.64467189
  -V(xc)+E(xc)   XCENC  =      1528.31646056
  PAW double counting   =     61013.02586934   -60405.14710096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.08227720
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24228020 eV

  energy without entropy =    -1021.24228020  energy(sigma->0) =    -1021.24228020
  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 -73.5932       2 -73.5809       3 -73.6080       4 -73.6550       5 -73.6602
       6 -73.6589       7 -73.6681       8 -73.6505       9 -69.8241      10 -73.6605
      11 -73.7204      12 -73.7280      13 -73.6851      14 -73.5943      15 -73.5985
      16 -73.6432      17 -69.8375      18 -73.6538      19 -73.6495      20 -73.5334
      21 -73.5336      22 -73.6763      23 -73.6643      24 -73.7101      25 -73.6756
      26 -73.6247      27 -73.7330      28 -73.7364      29 -73.6621      30 -73.7067
      31 -73.6639      32 -73.6724      33 -61.2774      34 -61.1894      35 -61.3295
      36 -61.3277      37 -61.3865      38 -61.2940      39 -61.3161      40 -61.2610
      41 -61.2492      42 -61.3708      43 -61.2056      44 -61.1394      45 -61.2756
      46 -61.1519      47 -61.3315      48 -61.2502      49 -61.2511      50 -61.3085
      51 -61.2636      52 -61.2156      53 -61.2586      54 -61.1523      55 -61.2502
      56 -61.2313      57 -61.3099      58 -61.3737      59 -61.2031      60 -61.1503
      61 -61.2289      62 -61.2175      63 -61.1324      64 -61.2736      65 -61.1800
      66 -61.2036      67 -61.2315      68 -61.0266      69 -61.2637      70 -61.2947
      71 -61.1357      72 -61.1548      73 -61.2255      74 -61.3241      75 -61.2411
      76 -61.2865      77 -61.3050      78 -61.1854      79 -61.1490      80 -61.1571
      81 -61.2134      82 -61.4641      83 -61.2632      84 -61.4975      85 -61.3247
      86 -61.2093      87 -61.1946      88 -61.3148      89 -61.2096      90 -61.3234
      91 -61.2317      92 -61.2140      93 -61.2025      94 -61.2842      95 -61.3066



 E-fermi :   7.9405     XC(G=0):  -9.3668     alpha+bet :-16.8580

 Fermi energy:         7.9621953847

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5280      1.00000
      2     -30.3835      1.00000
      3     -30.3819      1.00000
      4     -30.3792      1.00000
      5     -30.3754      1.00000
      6     -30.3716      1.00000
      7     -30.3428      1.00000
      8     -30.3172      1.00000
      9     -30.3115      1.00000
     10     -30.3097      1.00000
     11     -30.3068      1.00000
     12     -30.2948      1.00000
     13     -30.2937      1.00000
     14     -30.2874      1.00000
     15     -30.2836      1.00000
     16     -30.2779      1.00000
     17     -30.2732      1.00000
     18     -30.2670      1.00000
     19     -30.2646      1.00000
     20     -30.2596      1.00000
     21     -30.2534      1.00000
     22     -30.2243      1.00000
     23     -30.2175      1.00000
     24     -30.2149      1.00000
     25     -30.2099      1.00000
     26     -30.1935      1.00000
     27     -30.1895      1.00000
     28     -30.1828      1.00000
     29     -30.1786      1.00000
     30     -30.1639      1.00000
     31     -28.3463      1.00000
     32     -27.9316      1.00000
     33     -16.1044      1.00000
     34     -16.0437      1.00000
     35     -16.0395      1.00000
     36     -15.7724      1.00000
     37     -15.6963      1.00000
     38     -15.6845      1.00000
     39     -15.6784      1.00000
     40     -15.4094      1.00000
     41     -15.3102      1.00000
     42     -15.2992      1.00000
     43     -15.2898      1.00000
     44     -15.2830      1.00000
     45     -15.2512      1.00000
     46     -15.2429      1.00000
     47     -15.2342      1.00000
     48     -15.2097      1.00000
     49     -15.1877      1.00000
     50     -15.1729      1.00000
     51     -15.1666      1.00000
     52     -15.1631      1.00000
     53     -15.1548      1.00000
     54     -15.1459      1.00000
     55     -15.1452      1.00000
     56     -15.1402      1.00000
     57     -15.1356      1.00000
     58     -15.1340      1.00000
     59     -15.1145      1.00000
     60     -15.1041      1.00000
     61     -15.0996      1.00000
     62     -15.0972      1.00000
     63     -15.0779      1.00000
     64     -15.0230      1.00000
     65     -15.0071      1.00000
     66     -14.9219      1.00000
     67     -14.8913      1.00000
     68     -14.8744      1.00000
     69     -14.5883      1.00000
     70     -14.4470      1.00000
     71     -14.4432      1.00000
     72     -14.4289      1.00000
     73     -14.3742      1.00000
     74     -14.3521      1.00000
     75     -14.3430      1.00000
     76     -14.3126      1.00000
     77     -14.2670      1.00000
     78     -14.2600      1.00000
     79     -14.2565      1.00000
     80     -14.2295      1.00000
     81     -13.8412      1.00000
     82     -13.2826      1.00000
     83     -13.1855      1.00000
     84     -13.1723      1.00000
     85     -13.1568      1.00000
     86     -13.1557      1.00000
     87     -13.1161      1.00000
     88     -13.1156      1.00000
     89     -12.9968      1.00000
     90     -12.7853      1.00000
     91     -12.7756      1.00000
     92     -12.7594      1.00000
     93     -12.7370      1.00000
     94     -12.7331      1.00000
     95     -12.3391      1.00000
     96     -12.0655      1.00000
     97     -12.0598      1.00000
     98     -12.0415      1.00000
     99     -12.0381      1.00000
    100     -12.0342      1.00000
    101     -12.0300      1.00000
    102     -12.0035      1.00000
    103     -11.9782      1.00000
    104     -11.9655      1.00000
    105     -11.9482      1.00000
    106     -11.8938      1.00000
    107     -11.8790      1.00000
    108     -11.7073      1.00000
    109     -11.6991      1.00000
    110     -11.6948      1.00000
    111     -11.6885      1.00000
    112     -11.6770      1.00000
    113     -11.6726      1.00000
    114     -11.6637      1.00000
    115     -11.6609      1.00000
    116     -11.6576      1.00000
    117     -11.6459      1.00000
    118     -11.6379      1.00000
    119     -11.6291      1.00000
    120     -11.6177      1.00000
    121     -11.6150      1.00000
    122     -11.6105      1.00000
    123     -11.6079      1.00000
    124     -11.6018      1.00000
    125     -11.6003      1.00000
    126     -11.5943      1.00000
    127     -11.5936      1.00000
    128     -11.5902      1.00000
    129     -11.5889      1.00000
    130     -11.5862      1.00000
    131     -11.5811      1.00000
    132     -11.5681      1.00000
    133     -11.5629      1.00000
    134     -11.3981      1.00000
    135     -11.3826      1.00000
    136     -11.3472      1.00000
    137     -11.3290      1.00000
    138     -11.0424      1.00000
    139     -11.0022      1.00000
    140     -10.9297      1.00000
    141     -10.9281      1.00000
    142     -10.6828      1.00000
    143     -10.3819      1.00000
    144     -10.0804      1.00000
    145     -10.0786      1.00000
    146     -10.0501      1.00000
    147     -10.0266      1.00000
    148     -10.0160      1.00000
    149      -9.9774      1.00000
    150      -9.9592      1.00000
    151      -9.9369      1.00000
    152      -9.9344      1.00000
    153      -9.9119      1.00000
    154      -9.8474      1.00000
    155      -9.6428      1.00000
    156      -9.6039      1.00000
    157      -9.5732      1.00000
    158      -9.5573      1.00000
    159      -9.5566      1.00000
    160      -9.5139      1.00000
    161      -9.5064      1.00000
    162      -9.5007      1.00000
    163      -9.4965      1.00000
    164      -9.4488      1.00000
    165      -9.4364      1.00000
    166      -9.4269      1.00000
    167      -9.4255      1.00000
    168      -9.3699      1.00000
    169      -9.3683      1.00000
    170      -9.3501      1.00000
    171      -9.2933      1.00000
    172      -9.2906      1.00000
    173      -9.2845      1.00000
    174      -9.2485      1.00000
    175      -9.2398      1.00000
    176      -9.2329      1.00000
    177      -9.2132      1.00000
    178      -9.1634      1.00000
    179      -9.0231      1.00000
    180      -9.0166      1.00000
    181      -9.0083      1.00000
    182      -8.8702      1.00000
    183      -8.8670      1.00000
    184      -8.7909      1.00000
    185      -8.6089      1.00000
    186      -8.4296      1.00000
    187      -8.4125      1.00000
    188      -8.4093      1.00000
    189      -7.7806      1.00000
    190      -7.6762      1.00000
    191      -7.6668      1.00000
    192       0.2614      1.00000
    193       0.2631      1.00000
    194       0.2678      1.00000
    195       0.2693      1.00000
    196       0.2757      1.00000
    197       0.2870      1.00000
    198       1.1692      1.00000
    199       1.1881      1.00000
    200       1.1918      1.00000
    201       1.2011      1.00000
    202       1.2190      1.00000
    203       1.2491      1.00000
    204       1.2534      1.00000
    205       1.2579      1.00000
    206       1.2618      1.00000
    207       1.2652      1.00000
    208       1.2911      1.00000
    209       1.3221      1.00000
    210       1.3266      1.00000
    211       1.3354      1.00000
    212       1.3423      1.00000
    213       1.3434      1.00000
    214       1.3544      1.00000
    215       1.3599      1.00000
    216       1.3735      1.00000
    217       1.3756      1.00000
    218       1.3852      1.00000
    219       1.4049      1.00000
    220       1.4270      1.00000
    221       1.4599      1.00000
    222       1.4626      1.00000
    223       1.4681      1.00000
    224       1.5885      1.00000
    225       1.5942      1.00000
    226       1.6008      1.00000
    227       1.6269      1.00000
    228       1.6307      1.00000
    229       1.6385      1.00000
    230       1.6405      1.00000
    231       1.6486      1.00000
    232       1.6723      1.00000
    233       1.6783      1.00000
    234       1.6812      1.00000
    235       1.6854      1.00000
    236       1.6941      1.00000
    237       1.6980      1.00000
    238       1.7214      1.00000
    239       1.7223      1.00000
    240       1.7234      1.00000
    241       1.7305      1.00000
    242       1.7438      1.00000
    243       1.7493      1.00000
    244       1.7918      1.00000
    245       1.8145      1.00000
    246       1.8190      1.00000
    247       1.8629      1.00000
    248       1.8697      1.00000
    249       1.8953      1.00000
    250       1.9157      1.00000
    251       1.9827      1.00000
    252       1.9856      1.00000
    253       2.0137      1.00000
    254       2.0158      1.00000
    255       2.0321      1.00000
    256       2.0412      1.00000
    257       2.0974      1.00000
    258       2.1052      1.00000
    259       2.1309      1.00000
    260       2.1530      1.00000
    261       2.1879      1.00000
    262       2.1899      1.00000
    263       2.2428      1.00000
    264       2.2500      1.00000
    265       2.2528      1.00000
    266       2.4890      1.00000
    267       2.5000      1.00000
    268       2.5085      1.00000
    269       2.5113      1.00000
    270       2.5156      1.00000
    271       2.5211      1.00000
    272       2.5416      1.00000
    273       2.5550      1.00000
    274       2.5670      1.00000
    275       2.6635      1.00000
    276       2.6848      1.00000
    277       2.6952      1.00000
    278       2.8867      1.00000
    279       2.9665      1.00000
    280       2.9759      1.00000
    281       2.9761      1.00000
    282       3.0035      1.00000
    283       3.0223      1.00000
    284       3.0344      1.00000
    285       3.0475      1.00000
    286       3.0749      1.00000
    287       3.0859      1.00000
    288       3.1169      1.00000
    289       3.1332      1.00000
    290       3.1353      1.00000
    291       3.1669      1.00000
    292       3.1836      1.00000
    293       3.1990      1.00000
    294       3.2026      1.00000
    295       3.2242      1.00000
    296       3.2364      1.00000
    297       3.2399      1.00000
    298       3.2739      1.00000
    299       3.2813      1.00000
    300       3.2848      1.00000
    301       3.2986      1.00000
    302       3.3035      1.00000
    303       3.3120      1.00000
    304       3.3225      1.00000
    305       3.3301      1.00000
    306       3.3347      1.00000
    307       3.3386      1.00000
    308       3.3631      1.00000
    309       3.3689      1.00000
    310       3.3774      1.00000
    311       3.3802      1.00000
    312       3.3958      1.00000
    313       3.4479      1.00000
    314       3.4520      1.00000
    315       3.4627      1.00000
    316       3.4645      1.00000
    317       3.4737      1.00000
    318       3.5211      1.00000
    319       3.5252      1.00000
    320       3.5333      1.00000
    321       3.5534      1.00000
    322       3.5794      1.00000
    323       3.6031      1.00000
    324       3.6133      1.00000
    325       3.6243      1.00000
    326       3.6254      1.00000
    327       3.6696      1.00000
    328       3.7157      1.00000
    329       3.7198      1.00000
    330       3.7365      1.00000
    331       3.7488      1.00000
    332       3.7891      1.00000
    333       3.7948      1.00000
    334       3.8039      1.00000
    335       3.8409      1.00000
    336       3.8472      1.00000
    337       3.8508      1.00000
    338       3.8728      1.00000
    339       3.8782      1.00000
    340       3.8824      1.00000
    341       3.8862      1.00000
    342       3.9041      1.00000
    343       3.9061      1.00000
    344       3.9102      1.00000
    345       3.9162      1.00000
    346       3.9175      1.00000
    347       3.9360      1.00000
    348       3.9452      1.00000
    349       3.9533      1.00000
    350       3.9827      1.00000
    351       4.0010      1.00000
    352       4.0030      1.00000
    353       4.0153      1.00000
    354       4.0954      1.00000
    355       4.1047      1.00000
    356       4.1131      1.00000
    357       4.3177      1.00000
    358       4.3623      1.00000
    359       4.3921      1.00000
    360       4.4044      1.00000
    361       4.4086      1.00000
    362       4.4244      1.00000
    363       4.4425      1.00000
    364       4.4522      1.00000
    365       4.4661      1.00000
    366       4.4677      1.00000
    367       4.4693      1.00000
    368       4.4860      1.00000
    369       4.6420      1.00000
    370       4.6470      1.00000
    371       4.6541      1.00000
    372       4.7047      1.00000
    373       4.7253      1.00000
    374       4.7287      1.00000
    375       4.7310      1.00000
    376       4.7430      1.00000
    377       4.7622      1.00000
    378       4.7776      1.00000
    379       4.7808      1.00000
    380       4.7908      1.00000
    381       7.7178      1.00000
    382       8.4650      0.00000
    383       8.4688      0.00000
    384       8.4829      0.00000
    385       8.4961      0.00000
    386       8.5516      0.00000
    387       8.5659      0.00000
    388       8.5686      0.00000
    389       8.5725      0.00000
    390       8.5742      0.00000
    391       8.5898      0.00000
    392       8.6232      0.00000
    393       8.6315      0.00000
    394       8.6401      0.00000
    395       8.6436      0.00000
    396       8.6441      0.00000
    397       8.6488      0.00000
    398       8.6522      0.00000
    399       8.6540      0.00000
    400       8.6547      0.00000
    401       8.6559      0.00000
    402       8.6624      0.00000
    403       8.6735      0.00000
    404       8.6778      0.00000
    405       8.6806      0.00000
    406       8.6836      0.00000
    407       8.6988      0.00000
    408       8.7026      0.00000
    409       8.7119      0.00000
    410       8.7142      0.00000
    411       8.7392      0.00000
    412       8.7431      0.00000
    413       8.7520      0.00000
    414       8.7653      0.00000
    415       8.7695      0.00000
    416       8.7702      0.00000
    417       8.7721      0.00000
    418       8.7769      0.00000
    419       8.7781      0.00000
    420       8.7782      0.00000
    421       8.7806      0.00000
    422       8.7849      0.00000
    423       8.7858      0.00000
    424       8.7877      0.00000
    425       8.7886      0.00000
    426       8.7899      0.00000
    427       8.7916      0.00000
    428       8.7923      0.00000
    429       8.7961      0.00000
    430       8.8018      0.00000
    431       8.8125      0.00000
    432       8.8151      0.00000
    433       8.8183      0.00000
    434       8.8237      0.00000
    435       8.8273      0.00000
    436       8.8318      0.00000
    437       8.8402      0.00000
    438       8.8446      0.00000
    439       8.8567      0.00000
    440       8.8581      0.00000
    441       8.8645      0.00000
    442       8.8661      0.00000
    443       8.8731      0.00000
    444       8.8775      0.00000
    445       8.8799      0.00000
    446       8.8842      0.00000
    447       8.8852      0.00000
    448       8.8858      0.00000
    449       8.8936      0.00000
    450       8.9013      0.00000
    451       8.9041      0.00000
    452       8.9282      0.00000
    453       8.9404      0.00000
    454       8.9507      0.00000
    455       8.9542      0.00000
    456       8.9636      0.00000
    457       8.9659      0.00000
    458       8.9676      0.00000
    459       8.9720      0.00000
    460       8.9756      0.00000
    461       8.9782      0.00000
    462       8.9799      0.00000
    463       8.9843      0.00000
    464       8.9871      0.00000
 Fermi energy:         7.9404936670

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5280      1.00000
      2     -30.3836      1.00000
      3     -30.3819      1.00000
      4     -30.3792      1.00000
      5     -30.3755      1.00000
      6     -30.3718      1.00000
      7     -30.3427      1.00000
      8     -30.3172      1.00000
      9     -30.3116      1.00000
     10     -30.3098      1.00000
     11     -30.3066      1.00000
     12     -30.2946      1.00000
     13     -30.2936      1.00000
     14     -30.2874      1.00000
     15     -30.2835      1.00000
     16     -30.2783      1.00000
     17     -30.2739      1.00000
     18     -30.2680      1.00000
     19     -30.2643      1.00000
     20     -30.2592      1.00000
     21     -30.2523      1.00000
     22     -30.2244      1.00000
     23     -30.2175      1.00000
     24     -30.2149      1.00000
     25     -30.2094      1.00000
     26     -30.1942      1.00000
     27     -30.1901      1.00000
     28     -30.1837      1.00000
     29     -30.1767      1.00000
     30     -30.1626      1.00000
     31     -28.3599      1.00000
     32     -27.9182      1.00000
     33     -16.1044      1.00000
     34     -16.0437      1.00000
     35     -16.0395      1.00000
     36     -15.7724      1.00000
     37     -15.6962      1.00000
     38     -15.6847      1.00000
     39     -15.6784      1.00000
     40     -15.4094      1.00000
     41     -15.3106      1.00000
     42     -15.2992      1.00000
     43     -15.2898      1.00000
     44     -15.2832      1.00000
     45     -15.2511      1.00000
     46     -15.2429      1.00000
     47     -15.2341      1.00000
     48     -15.2097      1.00000
     49     -15.1878      1.00000
     50     -15.1729      1.00000
     51     -15.1668      1.00000
     52     -15.1633      1.00000
     53     -15.1547      1.00000
     54     -15.1456      1.00000
     55     -15.1452      1.00000
     56     -15.1398      1.00000
     57     -15.1354      1.00000
     58     -15.1341      1.00000
     59     -15.1146      1.00000
     60     -15.1041      1.00000
     61     -15.0997      1.00000
     62     -15.0969      1.00000
     63     -15.0784      1.00000
     64     -15.0229      1.00000
     65     -15.0072      1.00000
     66     -14.9229      1.00000
     67     -14.8905      1.00000
     68     -14.8742      1.00000
     69     -14.5885      1.00000
     70     -14.4470      1.00000
     71     -14.4431      1.00000
     72     -14.4290      1.00000
     73     -14.3742      1.00000
     74     -14.3520      1.00000
     75     -14.3430      1.00000
     76     -14.3129      1.00000
     77     -14.2683      1.00000
     78     -14.2609      1.00000
     79     -14.2543      1.00000
     80     -14.2290      1.00000
     81     -13.8410      1.00000
     82     -13.2826      1.00000
     83     -13.1855      1.00000
     84     -13.1724      1.00000
     85     -13.1569      1.00000
     86     -13.1557      1.00000
     87     -13.1162      1.00000
     88     -13.1156      1.00000
     89     -12.9967      1.00000
     90     -12.7853      1.00000
     91     -12.7752      1.00000
     92     -12.7600      1.00000
     93     -12.7370      1.00000
     94     -12.7331      1.00000
     95     -12.3392      1.00000
     96     -12.0655      1.00000
     97     -12.0597      1.00000
     98     -12.0427      1.00000
     99     -12.0378      1.00000
    100     -12.0344      1.00000
    101     -12.0290      1.00000
    102     -12.0036      1.00000
    103     -11.9786      1.00000
    104     -11.9655      1.00000
    105     -11.9477      1.00000
    106     -11.8937      1.00000
    107     -11.8794      1.00000
    108     -11.7072      1.00000
    109     -11.6990      1.00000
    110     -11.6950      1.00000
    111     -11.6883      1.00000
    112     -11.6769      1.00000
    113     -11.6725      1.00000
    114     -11.6641      1.00000
    115     -11.6608      1.00000
    116     -11.6573      1.00000
    117     -11.6460      1.00000
    118     -11.6379      1.00000
    119     -11.6290      1.00000
    120     -11.6177      1.00000
    121     -11.6151      1.00000
    122     -11.6106      1.00000
    123     -11.6083      1.00000
    124     -11.6023      1.00000
    125     -11.6001      1.00000
    126     -11.5946      1.00000
    127     -11.5930      1.00000
    128     -11.5898      1.00000
    129     -11.5894      1.00000
    130     -11.5862      1.00000
    131     -11.5806      1.00000
    132     -11.5675      1.00000
    133     -11.5629      1.00000
    134     -11.3981      1.00000
    135     -11.3831      1.00000
    136     -11.3500      1.00000
    137     -11.3259      1.00000
    138     -11.0469      1.00000
    139     -10.9989      1.00000
    140     -10.9331      1.00000
    141     -10.9259      1.00000
    142     -10.6862      1.00000
    143     -10.3798      1.00000
    144     -10.0804      1.00000
    145     -10.0786      1.00000
    146     -10.0501      1.00000
    147     -10.0265      1.00000
    148     -10.0161      1.00000
    149      -9.9779      1.00000
    150      -9.9589      1.00000
    151      -9.9372      1.00000
    152      -9.9369      1.00000
    153      -9.9090      1.00000
    154      -9.8453      1.00000
    155      -9.6447      1.00000
    156      -9.6044      1.00000
    157      -9.5724      1.00000
    158      -9.5602      1.00000
    159      -9.5558      1.00000
    160      -9.5135      1.00000
    161      -9.5057      1.00000
    162      -9.5007      1.00000
    163      -9.4968      1.00000
    164      -9.4474      1.00000
    165      -9.4368      1.00000
    166      -9.4274      1.00000
    167      -9.4268      1.00000
    168      -9.3695      1.00000
    169      -9.3683      1.00000
    170      -9.3501      1.00000
    171      -9.2951      1.00000
    172      -9.2895      1.00000
    173      -9.2826      1.00000
    174      -9.2488      1.00000
    175      -9.2396      1.00000
    176      -9.2323      1.00000
    177      -9.2126      1.00000
    178      -9.1633      1.00000
    179      -9.0228      1.00000
    180      -9.0148      1.00000
    181      -9.0113      1.00000
    182      -8.8721      1.00000
    183      -8.8666      1.00000
    184      -8.7899      1.00000
    185      -8.6108      1.00000
    186      -8.4279      1.00000
    187      -8.4116      1.00000
    188      -8.4070      1.00000
    189      -7.7807      1.00000
    190      -7.6756      1.00000
    191      -7.6666      1.00000
    192       0.2611      1.00000
    193       0.2630      1.00000
    194       0.2678      1.00000
    195       0.2695      1.00000
    196       0.2758      1.00000
    197       0.2870      1.00000
    198       1.1692      1.00000
    199       1.1884      1.00000
    200       1.1916      1.00000
    201       1.2013      1.00000
    202       1.2189      1.00000
    203       1.2490      1.00000
    204       1.2538      1.00000
    205       1.2578      1.00000
    206       1.2619      1.00000
    207       1.2647      1.00000
    208       1.2910      1.00000
    209       1.3221      1.00000
    210       1.3265      1.00000
    211       1.3353      1.00000
    212       1.3423      1.00000
    213       1.3434      1.00000
    214       1.3545      1.00000
    215       1.3598      1.00000
    216       1.3735      1.00000
    217       1.3756      1.00000
    218       1.3852      1.00000
    219       1.4047      1.00000
    220       1.4268      1.00000
    221       1.4602      1.00000
    222       1.4626      1.00000
    223       1.4678      1.00000
    224       1.5885      1.00000
    225       1.5941      1.00000
    226       1.6009      1.00000
    227       1.6262      1.00000
    228       1.6309      1.00000
    229       1.6383      1.00000
    230       1.6410      1.00000
    231       1.6485      1.00000
    232       1.6723      1.00000
    233       1.6785      1.00000
    234       1.6810      1.00000
    235       1.6855      1.00000
    236       1.6942      1.00000
    237       1.6981      1.00000
    238       1.7213      1.00000
    239       1.7223      1.00000
    240       1.7231      1.00000
    241       1.7305      1.00000
    242       1.7440      1.00000
    243       1.7492      1.00000
    244       1.7917      1.00000
    245       1.8145      1.00000
    246       1.8187      1.00000
    247       1.8623      1.00000
    248       1.8700      1.00000
    249       1.8952      1.00000
    250       1.9156      1.00000
    251       1.9828      1.00000
    252       1.9854      1.00000
    253       2.0137      1.00000
    254       2.0158      1.00000
    255       2.0320      1.00000
    256       2.0411      1.00000
    257       2.0969      1.00000
    258       2.1049      1.00000
    259       2.1310      1.00000
    260       2.1533      1.00000
    261       2.1881      1.00000
    262       2.1899      1.00000
    263       2.2430      1.00000
    264       2.2502      1.00000
    265       2.2527      1.00000
    266       2.4890      1.00000
    267       2.4999      1.00000
    268       2.5077      1.00000
    269       2.5116      1.00000
    270       2.5160      1.00000
    271       2.5211      1.00000
    272       2.5416      1.00000
    273       2.5550      1.00000
    274       2.5670      1.00000
    275       2.6635      1.00000
    276       2.6836      1.00000
    277       2.6964      1.00000
    278       2.8867      1.00000
    279       2.9665      1.00000
    280       2.9760      1.00000
    281       2.9761      1.00000
    282       3.0035      1.00000
    283       3.0223      1.00000
    284       3.0343      1.00000
    285       3.0475      1.00000
    286       3.0749      1.00000
    287       3.0858      1.00000
    288       3.1151      1.00000
    289       3.1338      1.00000
    290       3.1363      1.00000
    291       3.1669      1.00000
    292       3.1837      1.00000
    293       3.1996      1.00000
    294       3.2024      1.00000
    295       3.2233      1.00000
    296       3.2341      1.00000
    297       3.2421      1.00000
    298       3.2744      1.00000
    299       3.2813      1.00000
    300       3.2848      1.00000
    301       3.2988      1.00000
    302       3.3035      1.00000
    303       3.3115      1.00000
    304       3.3218      1.00000
    305       3.3300      1.00000
    306       3.3348      1.00000
    307       3.3387      1.00000
    308       3.3625      1.00000
    309       3.3690      1.00000
    310       3.3772      1.00000
    311       3.3804      1.00000
    312       3.3962      1.00000
    313       3.4478      1.00000
    314       3.4515      1.00000
    315       3.4633      1.00000
    316       3.4639      1.00000
    317       3.4739      1.00000
    318       3.5212      1.00000
    319       3.5256      1.00000
    320       3.5336      1.00000
    321       3.5533      1.00000
    322       3.5797      1.00000
    323       3.6044      1.00000
    324       3.6131      1.00000
    325       3.6232      1.00000
    326       3.6252      1.00000
    327       3.6693      1.00000
    328       3.7157      1.00000
    329       3.7191      1.00000
    330       3.7373      1.00000
    331       3.7488      1.00000
    332       3.7889      1.00000
    333       3.7951      1.00000
    334       3.8041      1.00000
    335       3.8411      1.00000
    336       3.8472      1.00000
    337       3.8508      1.00000
    338       3.8718      1.00000
    339       3.8789      1.00000
    340       3.8821      1.00000
    341       3.8861      1.00000
    342       3.9045      1.00000
    343       3.9066      1.00000
    344       3.9103      1.00000
    345       3.9156      1.00000
    346       3.9169      1.00000
    347       3.9360      1.00000
    348       3.9452      1.00000
    349       3.9533      1.00000
    350       3.9824      1.00000
    351       3.9999      1.00000
    352       4.0048      1.00000
    353       4.0153      1.00000
    354       4.0954      1.00000
    355       4.1047      1.00000
    356       4.1129      1.00000
    357       4.3177      1.00000
    358       4.3622      1.00000
    359       4.3919      1.00000
    360       4.4044      1.00000
    361       4.4086      1.00000
    362       4.4241      1.00000
    363       4.4424      1.00000
    364       4.4504      1.00000
    365       4.4665      1.00000
    366       4.4691      1.00000
    367       4.4697      1.00000
    368       4.4860      1.00000
    369       4.6419      1.00000
    370       4.6470      1.00000
    371       4.6542      1.00000
    372       4.7053      1.00000
    373       4.7256      1.00000
    374       4.7291      1.00000
    375       4.7301      1.00000
    376       4.7430      1.00000
    377       4.7623      1.00000
    378       4.7753      1.00000
    379       4.7831      1.00000
    380       4.7909      1.00000
    381       7.7036      1.00000
    382       8.4647      0.00000
    383       8.4687      0.00000
    384       8.4832      0.00000
    385       8.4956      0.00000
    386       8.5515      0.00000
    387       8.5660      0.00000
    388       8.5689      0.00000
    389       8.5721      0.00000
    390       8.5737      0.00000
    391       8.5896      0.00000
    392       8.6233      0.00000
    393       8.6315      0.00000
    394       8.6400      0.00000
    395       8.6436      0.00000
    396       8.6441      0.00000
    397       8.6485      0.00000
    398       8.6523      0.00000
    399       8.6545      0.00000
    400       8.6553      0.00000
    401       8.6567      0.00000
    402       8.6619      0.00000
    403       8.6748      0.00000
    404       8.6767      0.00000
    405       8.6807      0.00000
    406       8.6834      0.00000
    407       8.6987      0.00000
    408       8.7024      0.00000
    409       8.7106      0.00000
    410       8.7156      0.00000
    411       8.7389      0.00000
    412       8.7435      0.00000
    413       8.7515      0.00000
    414       8.7654      0.00000
    415       8.7689      0.00000
    416       8.7705      0.00000
    417       8.7727      0.00000
    418       8.7761      0.00000
    419       8.7780      0.00000
    420       8.7785      0.00000
    421       8.7806      0.00000
    422       8.7850      0.00000
    423       8.7858      0.00000
    424       8.7884      0.00000
    425       8.7884      0.00000
    426       8.7896      0.00000
    427       8.7918      0.00000
    428       8.7922      0.00000
    429       8.7958      0.00000
    430       8.8016      0.00000
    431       8.8125      0.00000
    432       8.8151      0.00000
    433       8.8187      0.00000
    434       8.8229      0.00000
    435       8.8275      0.00000
    436       8.8323      0.00000
    437       8.8399      0.00000
    438       8.8445      0.00000
    439       8.8565      0.00000
    440       8.8576      0.00000
    441       8.8645      0.00000
    442       8.8669      0.00000
    443       8.8732      0.00000
    444       8.8774      0.00000
    445       8.8800      0.00000
    446       8.8849      0.00000
    447       8.8852      0.00000
    448       8.8857      0.00000
    449       8.8936      0.00000
    450       8.9014      0.00000
    451       8.9043      0.00000
    452       8.9280      0.00000
    453       8.9400      0.00000
    454       8.9508      0.00000
    455       8.9545      0.00000
    456       8.9636      0.00000
    457       8.9657      0.00000
    458       8.9677      0.00000
    459       8.9724      0.00000
    460       8.9754      0.00000
    461       8.9780      0.00000
    462       8.9797      0.00000
    463       8.9848      0.00000
    464       8.9862      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
 21.749 -16.323  -0.009  -0.011   0.012   0.006   0.007  -0.008
-16.323   8.070   0.005   0.005  -0.006  -0.003  -0.004   0.005
 -0.009   0.005  10.583   0.005  -0.002  -5.313  -0.004   0.002
 -0.011   0.005   0.005  10.583  -0.001  -0.004  -5.313   0.002
  0.012  -0.006  -0.002  -0.001  10.584   0.002   0.002  -5.315
  0.006  -0.003  -5.313  -0.004   0.002  14.045   0.003  -0.002
  0.007  -0.004  -0.004  -5.313   0.002   0.003  14.045  -0.002
 -0.008   0.005   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.004   0.000  -0.003  -0.002  -0.000   0.001
  0.003  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000   0.000   0.002  -0.004  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.004  -0.003  -0.000  -0.002   0.002
  0.000  -0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.006   0.002   0.006   0.005  -0.000  -0.004  -0.003   0.000
  0.000  -0.000  -0.003   0.007   0.004   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.007   0.003   0.000   0.004
 -0.001   0.001   0.013   0.001  -0.001  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.002
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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   0.002   0.001  -0.001  -0.002  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -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
 21.745 -16.319  -0.009  -0.011   0.012   0.006   0.007  -0.008
-16.319   8.066   0.005   0.005  -0.006  -0.004  -0.004   0.005
 -0.009   0.005  10.580   0.004  -0.002  -5.310  -0.004   0.002
 -0.011   0.005   0.004  10.580  -0.001  -0.004  -5.311   0.002
  0.012  -0.006  -0.002  -0.001  10.579   0.002   0.002  -5.312
  0.006  -0.004  -5.310  -0.004   0.002  14.043   0.003  -0.002
  0.007  -0.004  -0.004  -5.311   0.002   0.003  14.043  -0.002
 -0.008   0.005   0.002   0.002  -5.312  -0.002  -0.002  14.046
 -0.001   0.000   0.004   0.000  -0.003  -0.002  -0.000   0.001
  0.003  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.002  -0.004  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.004  -0.003  -0.000  -0.002   0.002
  0.000   0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.006   0.004   0.000  -0.003
 -0.005   0.002   0.006   0.005  -0.000  -0.004  -0.003   0.000
  0.000   0.000  -0.003   0.007   0.004   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.007   0.000   0.004  -0.003
 -0.001  -0.000  -0.005   0.000  -0.007   0.003   0.000   0.004
 -0.000   0.001   0.013   0.001  -0.000  -0.004  -0.001  -0.000
 -0.001   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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   0.002   0.001  -0.000  -0.002  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.001  -0.000
 -0.001   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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   0.002   0.001  -0.000  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.941  -0.007  -0.010   0.011   0.002   0.003  -0.004  -0.014   0.036  -0.002  -0.008   0.006  -0.002   0.007  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.001   0.000   0.006  -0.003   0.002  -0.002  -0.002  -0.000   0.000  -0.000
 -0.001  -0.010   0.001   2.059   0.000  -0.001  -0.082   0.000  -0.002  -0.002   0.001   0.007  -0.003  -0.000   0.000   0.000
  0.001   0.011  -0.000   0.000   2.061   0.000   0.000  -0.083  -0.007  -0.002  -0.000  -0.009   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003   0.002  -0.001   0.001   0.001  -0.001   0.000  -0.000
 -0.000   0.003  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.001   0.001  -0.000  -0.004   0.001   0.000   0.000  -0.000
  0.000  -0.004   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.001   0.000   0.004  -0.001   0.001   0.000  -0.000
  0.000  -0.014   0.006  -0.002  -0.007  -0.003   0.001   0.003   0.768  -0.005   0.002   0.043  -0.002   0.151  -0.001   0.000
  0.000   0.036  -0.003  -0.002  -0.002   0.002   0.001   0.001  -0.005   0.762  -0.006  -0.012   0.007  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.000  -0.001  -0.000   0.000   0.002  -0.006   0.265  -0.004  -0.003   0.000  -0.001   0.047
  0.000  -0.008  -0.002   0.007  -0.009   0.001  -0.004   0.004   0.043  -0.012  -0.004   0.769  -0.002   0.010  -0.002  -0.001
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.007  -0.003  -0.002   0.268  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.001   0.151  -0.001   0.000   0.010  -0.000   0.031  -0.000   0.000
  0.001   0.007   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.002   0.001  -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   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.010  -0.002  -0.001   0.151  -0.000   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.070   0.262   0.019  -0.009  -0.165  -0.017   0.005   0.047  -0.062   0.025  -0.018  -0.040   0.009  -0.012   0.005
  0.001  -0.036  -0.001  -0.007   0.032   0.001   0.008  -0.038  -0.105   0.115  -0.003  -0.080  -0.004  -0.022   0.024  -0.000
 -0.003  -0.007   0.186  -0.005   0.002  -0.122  -0.006   0.002   0.032  -0.007  -0.010  -0.015  -0.006   0.006  -0.000  -0.002
 -0.001   0.073  -0.015  -0.318  -0.000   0.019   0.204   0.000   0.018   0.039  -0.028  -0.054   0.033   0.004   0.007  -0.005
 -0.000   0.047   0.001  -0.013   0.183   0.002   0.005  -0.123  -0.005  -0.014   0.035  -0.020   0.004  -0.000  -0.003   0.006
  0.006  -0.043   0.014   0.016  -0.006  -0.005  -0.005   0.001  -0.003  -0.033   0.006   0.010  -0.038  -0.001  -0.007   0.001
 -0.001  -0.049   0.009  -0.002  -0.232  -0.004  -0.000   0.157   0.011   0.012   0.008   0.013   0.026   0.002   0.002   0.001
 -0.005   0.080  -0.330  -0.026   0.012   0.188   0.020  -0.006  -0.054   0.070  -0.029   0.019   0.047  -0.010   0.013  -0.005
 -0.001   0.039   0.003   0.011  -0.045  -0.002  -0.009   0.042   0.116  -0.127   0.004   0.090   0.003   0.024  -0.026   0.001
  0.003   0.010  -0.236   0.004  -0.001   0.140   0.007  -0.002  -0.037   0.009   0.011   0.016   0.007  -0.007   0.001   0.002
  0.002  -0.084   0.021   0.401  -0.001  -0.022  -0.232   0.000  -0.020  -0.045   0.032   0.062  -0.039  -0.004  -0.008   0.006
  0.001  -0.053  -0.000   0.016  -0.232  -0.002  -0.006   0.140   0.008   0.015  -0.039   0.022  -0.005   0.001   0.003  -0.007
 -0.006   0.046  -0.017  -0.018   0.007   0.005   0.006  -0.002   0.003   0.036  -0.008  -0.011   0.044   0.001   0.008  -0.001
  0.000   0.057  -0.011   0.001   0.296   0.005   0.001  -0.179  -0.014  -0.013  -0.009  -0.016  -0.028  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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   0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -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   0.001  -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   5.846   0.947   0.786   9.612
    2        2.032   5.847   0.949   0.787   9.615
    3        2.032   5.847   0.947   0.785   9.610
    4        2.031   5.846   0.942   0.780   9.600
    5        2.030   5.845   0.933   0.775   9.583
    6        2.030   5.845   0.934   0.776   9.586
    7        2.031   5.846   0.942   0.780   9.599
    8        2.031   5.845   0.937   0.778   9.591
    9        2.072   5.815   0.736   1.178   9.800
   10        2.031   5.845   0.939   0.779   9.594
   11        2.030   5.844   0.930   0.774   9.578
   12        2.030   5.844   0.929   0.773   9.577
   13        2.031   5.846   0.939   0.778   9.594
   14        2.032   5.847   0.949   0.787   9.615
   15        2.032   5.847   0.948   0.786   9.614
   16        2.031   5.845   0.938   0.779   9.592
   17        2.073   5.814   0.737   1.178   9.802
   18        2.031   5.845   0.939   0.779   9.594
   19        2.032   5.847   0.952   0.786   9.617
   20        2.041   5.839   1.023   0.812   9.715
   21        2.042   5.840   1.024   0.813   9.719
   22        2.032   5.847   0.949   0.784   9.613
   23        2.032   5.847   0.949   0.784   9.612
   24        2.031   5.844   0.937   0.778   9.589
   25        2.032   5.847   0.949   0.784   9.612
   26        2.032   5.847   0.947   0.785   9.610
   27        2.030   5.844   0.930   0.774   9.578
   28        2.030   5.844   0.929   0.774   9.576
   29        2.032   5.847   0.950   0.784   9.614
   30        2.031   5.843   0.939   0.780   9.594
   31        2.032   5.847   0.950   0.784   9.614
   32        2.031   5.846   0.943   0.780   9.600
   33        1.576   3.501   0.000   0.000   5.077
   34        1.578   3.514   0.000   0.000   5.091
   35        1.578   3.509   0.000   0.000   5.087
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.511   0.000   0.000   5.089
   39        1.578   3.508   0.000   0.000   5.086
   40        1.576   3.505   0.000   0.000   5.081
   41        1.576   3.504   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.505   0.000   0.000   5.081
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.501   0.000   0.000   5.077
   46        1.577   3.512   0.000   0.000   5.089
   47        1.578   3.509   0.000   0.000   5.087
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.504   0.000   0.000   5.081
   50        1.577   3.502   0.000   0.000   5.079
   51        1.577   3.505   0.000   0.000   5.082
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.505   0.000   0.000   5.082
   54        1.578   3.516   0.000   0.000   5.094
   55        1.577   3.508   0.000   0.000   5.085
   56        1.577   3.507   0.000   0.000   5.084
   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   5.093
   61        1.577   3.507   0.000   0.000   5.083
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.092
   64        1.578   3.520   0.000   0.000   5.098
   65        1.577   3.507   0.000   0.000   5.084
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.508   0.000   0.000   5.085
   68        1.575   3.508   0.000   0.000   5.084
   69        1.577   3.510   0.000   0.000   5.087
   70        1.577   3.508   0.000   0.000   5.086
   71        1.574   3.495   0.000   0.000   5.070
   72        1.575   3.496   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.079
   76        1.577   3.508   0.000   0.000   5.085
   77        1.578   3.522   0.000   0.000   5.100
   78        1.577   3.507   0.000   0.000   5.084
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.485   0.000   0.000   5.059
   84        1.579   3.522   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   87        1.576   3.504   0.000   0.000   5.081
   88        1.578   3.509   0.000   0.000   5.086
   89        1.576   3.505   0.000   0.000   5.081
   90        1.577   3.508   0.000   0.000   5.085
   91        1.576   3.502   0.000   0.000   5.079
   92        1.577   3.505   0.000   0.000   5.082
   93        1.576   3.504   0.000   0.000   5.081
   94        1.577   3.507   0.000   0.000   5.084
   95        1.578   3.509   0.000   0.000   5.086
--------------------------------------------------
tot        164.447 407.952  29.886  25.843 628.128



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.012
    2       -0.000  -0.000   0.001   0.010   0.011
    3       -0.000  -0.000   0.001   0.010   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.884   0.891
   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  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.892
   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  -0.000
   21       -0.000  -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000   0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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  -0.000   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   0.000   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  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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   0.002   0.001

    CHARGE:  cpu time      0.0744: real time      0.0744
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.6207: real time     54.6525
    FORNL :  cpu time      0.6486: real time      0.6486
    STRESS:  cpu time      1.9538: real time      1.9553
    FORCOR:  cpu time      0.2716: 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      0.0000: 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  -18354.53607-18353.75639-18363.67426     5.76512     5.49209     6.00850
  Hartree  3586.78593  3587.80092  3584.95844    -6.22560     2.71978     2.44575
  E(xc)   -2770.21522 -2770.21754 -2770.22991     0.11899     0.01144     0.01416
  Local   -1465.79066 -1467.56762 -1454.24987     2.45627    -8.14213    -8.45748
  n-local   724.73000   724.82191   724.91491    -1.44604    -0.18355    -0.19689
  augment  -572.50185  -572.51267  -572.86129    -1.53016    -0.04343    -0.02780
  Kinetic 15511.45024 15511.30988 15510.63661     1.16187     0.25317     0.10359
  Fock     -982.51259  -982.49369  -981.68702     1.87215    -0.10075    -0.07444
  -------------------------------------------------------------------------------------
  Total      37.58188    37.55690    37.97970     2.17260     0.00661    -0.18461
  in kB      48.72196    48.68959    49.23771     2.81661     0.00858    -0.23933
  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
 -----------------------------------------------------------------------------------------------
   -.201E+01 -.197E+02 -.166E+02   0.157E+01 0.201E+02 0.170E+02   0.357E+00 -.285E+00 -.342E+00   -.527E-04 -.752E-03 -.321E-03
   0.196E+02 0.436E+01 -.175E+02   -.199E+02 -.389E+01 0.178E+02   0.260E+00 -.404E+00 -.290E+00   0.556E-04 -.305E-03 -.371E-03
   0.208E+02 -.209E+02 -.168E+01   -.211E+02 0.212E+02 0.200E+01   0.203E+00 -.221E+00 -.231E+00   -.313E-03 -.680E-03 0.112E-03
   -.480E+01 -.593E+01 -.317E+01   0.476E+01 0.597E+01 0.336E+01   0.202E-01 -.306E-02 -.140E+00   0.292E-03 -.801E-03 -.185E-03
   -.381E+02 -.374E+02 -.419E+02   0.379E+02 0.371E+02 0.423E+02   0.121E+00 0.148E+00 -.356E+00   -.826E-04 -.240E-03 -.177E-03
   0.403E+02 0.381E+02 -.413E+02   -.401E+02 -.380E+02 0.416E+02   -.189E+00 -.137E+00 -.322E+00   -.364E-03 0.751E-03 -.283E-04
   0.685E+01 0.289E+01 -.293E+01   -.687E+01 -.284E+01 0.307E+01   -.242E-01 -.850E-02 -.151E+00   0.248E-03 0.559E-03 0.958E-05
   -.439E+02 -.447E+02 -.420E+02   0.435E+02 0.446E+02 0.410E+02   0.264E+00 0.170E+00 0.747E+00   -.446E-04 -.106E-02 -.524E-04
   0.115E+03 -.111E+03 -.116E+03   -.115E+03 0.111E+03 0.116E+03   -.206E+00 0.153E+00 0.332E+00   0.443E-03 -.715E-03 0.540E-03
   0.444E+02 0.434E+02 -.428E+02   -.442E+02 -.432E+02 0.419E+02   -.202E+00 -.275E+00 0.736E+00   0.895E-04 0.103E-02 0.967E-04
   0.404E+02 -.458E+02 0.407E+02   -.397E+02 0.456E+02 -.405E+02   -.619E+00 0.212E+00 -.123E+00   -.279E-04 -.548E-03 0.418E-04
   0.464E+02 -.394E+02 0.391E+02   -.461E+02 0.386E+02 -.389E+02   -.237E+00 0.611E+00 -.855E-01   -.653E-03 -.319E-03 0.669E-04
   0.645E+01 -.592E+01 0.612E+01   -.648E+01 0.594E+01 -.587E+01   -.204E-02 -.640E-02 -.155E+00   -.239E-04 -.764E-03 -.374E-03
   -.205E+02 0.540E+00 -.156E+02   0.209E+02 -.104E+01 0.160E+02   -.242E+00 0.358E+00 -.375E+00   0.514E-03 0.909E-03 -.116E-03
   -.805E+00 0.191E+02 -.152E+02   0.124E+01 -.194E+02 0.156E+02   -.333E+00 0.243E+00 -.363E+00   -.154E-03 0.215E-03 -.244E-03
   -.432E+02 -.402E+02 -.392E+02   0.430E+02 0.399E+02 0.384E+02   0.156E+00 0.185E+00 0.642E+00   0.784E-04 -.453E-03 -.328E-03
   -.116E+03 0.116E+03 -.115E+03   0.116E+03 -.117E+03 0.115E+03   0.204E+00 -.191E+00 0.284E+00   -.685E-03 0.601E-03 -.399E-03
   0.430E+02 0.422E+02 -.395E+02   -.427E+02 -.419E+02 0.386E+02   -.251E+00 -.168E+00 0.708E+00   0.484E-04 0.277E-03 0.384E-03
   -.127E+02 -.123E+02 -.139E+01   0.127E+02 0.123E+02 0.829E+00   0.282E-01 0.300E-01 0.450E+00   0.816E-04 -.695E-03 -.264E-04
   -.120E+03 -.119E+03 0.116E+03   0.118E+03 0.118E+03 -.115E+03   0.113E+01 0.113E+01 -.915E+00   0.355E-03 -.382E-03 0.254E-03
   0.117E+03 0.120E+03 0.114E+03   -.116E+03 -.119E+03 -.113E+03   -.103E+01 -.113E+01 -.817E+00   -.654E-04 0.455E-03 0.684E-03
   0.101E+02 0.118E+02 -.949E+00   -.101E+02 -.117E+02 0.421E+00   0.349E-01 -.386E-01 0.424E+00   -.886E-04 0.478E-03 -.833E-04
   -.330E+01 -.122E+02 0.151E+02   0.372E+01 0.122E+02 -.150E+02   -.310E+00 0.255E-01 -.132E+00   0.837E-04 -.451E-03 -.202E-03
   0.401E+02 -.398E+02 0.461E+02   -.393E+02 0.391E+02 -.452E+02   -.546E+00 0.546E+00 -.689E+00   -.173E-03 -.332E-03 0.156E-03
   0.130E+02 0.393E+01 0.157E+02   -.130E+02 -.439E+01 -.155E+02   -.511E-01 0.295E+00 -.142E+00   -.112E-03 0.789E-03 -.333E-04
   -.176E+02 0.185E+02 -.364E+01   0.179E+02 -.187E+02 0.393E+01   -.282E+00 0.212E+00 -.191E+00   -.149E-03 0.383E-03 0.234E-03
   -.460E+02 0.390E+02 0.396E+02   0.457E+02 -.383E+02 -.394E+02   0.273E+00 -.596E+00 -.141E+00   -.110E-03 0.828E-03 0.287E-03
   -.382E+02 0.450E+02 0.379E+02   0.375E+02 -.446E+02 -.378E+02   0.559E+00 -.260E+00 -.610E-01   0.280E-03 0.202E-03 0.462E-03
   -.132E+02 -.203E+01 0.156E+02   0.131E+02 0.238E+01 -.153E+02   0.901E-01 -.293E+00 -.162E+00   0.194E-03 -.637E-04 -.153E-03
   -.413E+02 0.411E+02 0.484E+02   0.405E+02 -.403E+02 -.475E+02   0.597E+00 -.593E+00 -.776E+00   -.182E-03 0.839E-03 0.410E-03
   0.252E+01 0.126E+02 0.138E+02   -.294E+01 -.124E+02 -.136E+02   0.328E+00 -.112E+00 -.137E+00   -.980E-04 0.311E-03 -.267E-03
   -.618E+01 0.579E+01 0.803E+01   0.622E+01 -.580E+01 -.783E+01   -.133E-02 -.308E-02 -.169E+00   0.165E-03 0.577E-03 0.167E-04
   -.700E+00 0.225E+00 0.154E+01   0.867E+00 -.217E+00 -.151E+01   -.150E+00 -.232E-01 -.300E-01   -.122E-03 0.394E-03 0.528E-04
   -.393E+02 0.391E+02 0.882E+01   0.400E+02 -.397E+02 -.918E+01   -.615E+00 0.545E+00 0.310E+00   -.309E-04 0.277E-03 0.335E-03
   -.296E+02 -.119E+02 0.285E+02   0.297E+02 0.129E+02 -.288E+02   -.365E-01 -.872E+00 0.213E+00   0.125E-03 0.301E-03 0.250E-03
   0.270E+02 0.299E+02 0.137E+02   -.270E+02 -.301E+02 -.148E+02   0.219E-01 0.107E+00 0.928E+00   0.753E-04 0.597E-03 0.473E-04
   0.341E+00 0.808E+00 0.395E+01   -.348E+00 -.869E+00 -.433E+01   0.489E-02 0.114E-01 0.362E+00   -.808E-04 -.158E-03 -.106E-03
   -.289E+02 -.286E+02 0.152E+02   0.289E+02 0.287E+02 -.165E+02   0.101E-01 -.978E-01 0.109E+01   0.758E-04 -.716E-03 0.455E-04
   0.260E+02 0.118E+02 0.276E+02   -.258E+02 -.128E+02 -.277E+02   -.183E+00 0.865E+00 0.666E-01   -.168E-03 -.277E-03 0.226E-03
   0.184E+01 0.715E+01 0.811E+01   -.223E+01 -.707E+01 -.819E+01   0.301E+00 -.806E-01 0.639E-01   0.171E-04 0.452E-03 -.160E-03
   -.832E+01 -.285E+01 0.941E+01   0.828E+01 0.342E+01 -.965E+01   0.387E-01 -.509E+00 0.213E+00   0.104E-03 -.373E-04 0.580E-04
   -.921E+00 0.708E+00 -.241E+01   0.105E+01 -.778E+00 0.279E+01   -.112E+00 0.459E-01 -.304E+00   0.860E-04 0.370E-03 -.282E-03
   -.835E+01 0.737E+01 -.610E+01   0.827E+01 -.726E+01 0.675E+01   0.689E-01 -.123E+00 -.583E+00   -.708E-04 0.467E-03 0.241E-03
   -.417E+02 -.511E+01 -.382E+02   0.426E+02 0.514E+01 0.386E+02   -.776E+00 -.277E-01 -.409E+00   0.144E-03 0.114E-03 -.201E-03
   0.437E+00 -.278E+00 0.344E+01   -.472E+00 0.243E+00 -.360E+01   0.282E-01 0.111E-01 0.116E+00   0.867E-04 -.175E-03 0.149E-03
   0.402E+02 -.390E+02 0.917E+01   -.409E+02 0.396E+02 -.939E+01   0.636E+00 -.518E+00 0.162E+00   -.104E-04 -.522E-03 0.160E-03
   0.118E+02 0.279E+02 0.274E+02   -.127E+02 -.278E+02 -.276E+02   0.745E+00 -.784E-01 0.130E+00   -.122E-03 0.274E-03 0.248E-03
   0.777E+01 0.254E+01 0.641E+01   -.786E+01 -.311E+01 -.636E+01   0.113E+00 0.482E+00 -.492E-01   -.541E-04 -.205E-03 -.302E-03
   -.329E+01 -.730E+01 0.690E+01   0.400E+01 0.728E+01 -.693E+01   -.632E+00 -.171E-01 0.671E-01   -.112E-03 -.748E-03 -.321E-03
   -.131E+01 0.144E-01 -.439E+01   0.147E+01 0.522E-01 0.552E+01   -.128E+00 -.764E-01 -.999E+00   -.236E-03 0.104E-03 0.174E-03
   0.904E+01 0.773E+01 -.575E-01   -.915E+01 -.775E+01 -.958E-01   0.944E-01 -.259E-02 0.134E+00   -.150E-03 0.248E-03 -.140E-03
   0.219E+01 -.101E+01 -.607E+00   -.234E+01 0.101E+01 0.706E+00   0.122E+00 -.203E-01 -.558E-01   0.138E-03 -.699E-04 -.227E-03
   -.768E+01 -.823E+01 0.172E+01   0.760E+01 0.828E+01 -.213E+01   0.913E-01 -.810E-01 0.383E+00   0.333E-03 -.218E-03 0.445E-04
   0.404E+02 0.653E+01 -.406E+02   -.411E+02 -.654E+01 0.411E+02   0.587E+00 0.317E-01 -.498E+00   -.938E-04 0.162E-03 -.499E-04
   -.445E+01 0.657E+01 -.869E+01   0.482E+01 -.648E+01 0.864E+01   -.349E+00 -.735E-01 0.663E-01   0.262E-03 0.573E-03 0.619E-05
   -.598E+01 0.419E+01 -.654E+01   0.570E+01 -.455E+01 0.628E+01   0.235E+00 0.302E+00 0.234E+00   0.228E-03 -.281E-03 0.362E-04
   -.122E+02 -.276E+02 0.278E+02   0.132E+02 0.276E+02 -.280E+02   -.872E+00 0.912E-01 0.167E+00   0.189E-04 -.286E-03 0.106E-03
   0.322E+00 -.627E+00 -.176E+01   -.369E+00 0.663E+00 0.195E+01   0.414E-01 -.467E-01 -.150E+00   -.348E-03 -.158E-03 -.624E-05
   0.849E+01 -.668E+01 -.852E+01   -.847E+01 0.658E+01 0.945E+01   -.279E-01 0.469E-01 -.797E+00   -.844E-04 -.297E-03 -.316E-03
   0.620E+01 0.413E+02 -.387E+02   -.635E+01 -.422E+02 0.392E+02   0.129E+00 0.768E+00 -.425E+00   0.146E-03 0.232E-03 0.292E-04
   0.979E+01 -.698E+01 -.743E+01   -.997E+01 0.758E+01 0.734E+01   0.142E+00 -.532E+00 0.900E-01   0.172E-03 -.270E-03 0.352E-04
   0.749E+01 -.848E+01 -.814E+01   -.814E+01 0.852E+01 0.805E+01   0.550E+00 -.390E-01 0.122E+00   -.625E-04 -.308E-03 -.293E-03
   -.511E+01 -.407E+02 -.397E+02   0.499E+01 0.415E+02 0.403E+02   0.993E-01 -.689E+00 -.494E+00   -.537E-04 -.550E-03 -.184E-03
   0.153E+02 -.162E+02 -.165E+02   -.146E+02 0.156E+02 0.160E+02   -.666E+00 0.513E+00 0.528E+00   0.352E-04 -.651E-03 -.731E-04
   -.165E+00 0.113E+01 -.193E+02   0.197E+00 -.117E+01 0.194E+02   -.221E-01 0.332E-01 -.986E-01   0.142E-03 0.231E-03 -.164E-03
   0.336E+01 -.182E+02 0.137E+01   -.337E+01 0.184E+02 -.129E+01   0.392E-02 -.170E+00 -.775E-01   -.858E-04 -.382E-03 -.180E-03
   -.185E+02 -.186E+02 -.153E+02   0.185E+02 0.187E+02 0.151E+02   -.451E-01 -.189E-01 0.232E+00   0.993E-04 -.372E-03 -.306E-03
   -.415E+00 -.309E+00 -.894E+02   0.397E+00 0.385E+00 0.906E+02   0.497E-01 -.478E-01 -.111E+01   -.236E-03 0.106E-03 -.334E-03
   0.186E+02 0.159E+02 -.129E+02   -.187E+02 -.157E+02 0.123E+02   0.247E-01 -.994E-01 0.502E+00   0.762E-04 0.422E-03 0.334E-04
   -.130E+01 0.167E+00 -.242E+01   0.148E+01 -.172E+00 0.239E+01   -.154E+00 -.506E-01 0.567E-01   0.247E-03 -.163E-03 -.211E-03
   -.195E+02 -.805E+02 0.202E+02   0.206E+02 0.806E+02 -.213E+02   -.101E+01 -.102E+00 0.897E+00   0.287E-03 -.281E-03 0.311E-03
   0.806E+02 0.179E+02 0.208E+02   -.807E+02 -.190E+02 -.220E+02   0.831E-01 0.984E+00 0.101E+01   -.706E-04 -.296E-03 0.394E-03
   -.183E+01 0.168E+02 0.149E+01   0.176E+01 -.169E+02 -.156E+01   0.306E-01 0.816E-01 0.798E-01   -.255E-03 0.642E-03 0.159E-04
   0.138E+02 -.149E+02 0.158E+02   -.134E+02 0.145E+02 -.156E+02   -.359E+00 0.325E+00 -.582E-01   -.594E-04 -.535E-03 -.103E-03
   0.255E+01 0.478E+00 0.177E+02   -.283E+01 -.557E+00 -.179E+02   0.241E+00 0.759E-01 0.240E+00   -.493E-04 0.450E-03 0.194E-03
   0.215E+01 0.267E+01 -.272E+01   -.228E+01 -.322E+01 0.306E+01   0.106E+00 0.438E+00 -.291E+00   0.560E-04 -.506E-03 -.373E-03
   -.169E+02 0.175E+02 -.165E+02   0.164E+02 -.170E+02 0.159E+02   0.474E+00 -.452E+00 0.569E+00   0.603E-04 0.256E-03 -.871E-04
   -.173E+01 -.120E+01 -.184E+02   0.188E+01 0.128E+01 0.184E+02   -.146E+00 -.103E+00 -.862E-01   0.398E-04 -.129E-03 0.106E-04
   -.793E+02 -.189E+02 0.182E+02   0.793E+02 0.200E+02 -.192E+02   0.632E-01 -.962E+00 0.842E+00   0.280E-03 0.222E-03 0.223E-03
   0.194E+02 0.789E+02 0.210E+02   -.206E+02 -.788E+02 -.222E+02   0.102E+01 -.884E-01 0.100E+01   -.921E-04 0.217E-03 0.402E-03
   0.176E+02 -.425E+01 0.285E+01   -.177E+02 0.438E+01 -.298E+01   0.120E+00 -.163E+00 0.118E+00   -.140E-04 -.288E-03 0.230E-03
   -.541E+00 -.219E+00 -.118E+01   -.116E+01 -.153E+01 0.303E+01   0.149E+01 0.152E+01 -.162E+01   0.871E-04 -.139E-03 -.100E-03
   0.193E+01 -.150E+01 0.739E+02   -.205E+01 0.161E+01 -.731E+02   0.856E-01 -.827E-01 -.757E+00   0.732E-04 -.159E-03 0.428E-04
   0.101E+01 0.588E+00 0.492E+00   0.584E+00 0.113E+01 0.115E+01   -.136E+01 -.147E+01 -.145E+01   -.120E-03 0.361E-03 -.237E-03
   0.865E+00 0.661E+00 -.395E+01   -.874E+00 -.786E+00 0.468E+01   -.362E-01 0.924E-01 -.633E+00   -.143E-03 0.100E-03 -.139E-03
   -.207E+01 -.185E+02 -.299E+01   0.211E+01 0.187E+02 0.310E+01   -.482E-01 -.180E+00 -.770E-01   -.612E-04 -.137E-03 0.273E-04
   0.195E+02 0.177E+01 0.914E+00   -.197E+02 -.182E+01 -.120E+01   0.166E+00 0.379E-01 0.196E+00   -.335E-03 0.183E-03 -.160E-03
   -.197E+01 0.103E+01 -.135E+01   0.214E+01 -.875E+00 0.154E+01   -.150E+00 -.166E+00 -.168E+00   0.262E-03 0.537E-03 -.850E-04
   -.191E+02 0.167E+01 0.109E+01   0.194E+02 -.158E+01 -.107E+01   -.250E+00 -.760E-01 -.293E-01   -.104E-04 -.990E-04 0.466E-04
   -.135E+02 0.137E+02 0.165E+02   0.130E+02 -.133E+02 -.164E+02   0.461E+00 -.381E+00 -.118E+00   0.641E-04 0.486E-03 0.160E-03
   0.516E+00 -.160E+01 0.181E+02   -.517E+00 0.179E+01 -.184E+02   -.372E-01 -.175E+00 0.281E+00   -.432E-05 -.262E-03 0.314E-04
   -.181E+02 0.136E+00 -.283E+01   0.182E+02 -.265E+00 0.297E+01   -.294E-01 0.955E-01 -.144E+00   0.111E-03 0.203E-03 0.161E-03
   0.160E+01 0.176E+02 -.208E+01   -.166E+01 -.177E+02 0.208E+01   0.427E-01 0.559E-01 -.955E-03   -.112E-03 0.354E-03 0.671E-04
   -.261E+01 -.251E+01 -.185E+01   0.319E+01 0.261E+01 0.201E+01   -.489E+00 -.894E-01 -.128E+00   0.839E-04 0.104E-03 -.135E-03
   -.126E+01 0.305E+01 -.288E+01   0.107E+01 -.339E+01 0.321E+01   0.181E+00 0.272E+00 -.278E+00   0.253E-04 0.358E-04 0.234E-03
 -----------------------------------------------------------------------------------------------
   -.207E+00 0.104E+01 0.558E+01   -.135E-12 -.625E-12 0.354E-12   0.122E+00 -.136E+01 -.339E+01   0.146E-03 0.449E-03 -.527E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36855      0.02655     -0.01684         0.027206      0.018477     -0.015469
      8.06345      2.73280     -0.02161        -0.011011     -0.057663     -0.025479
      8.06775      0.02625      2.66613        -0.052819      0.066474      0.020394
      0.01090      0.04229     10.72348        -0.010745      0.043702      0.013022
      2.68772      2.71612     -0.01445        -0.028873     -0.037587      0.011715
      5.37778      5.40068     -0.00607         0.002752      0.013886     -0.066013
      8.06157      8.08670      0.00037        -0.050103      0.043358     -0.061979
      2.68731      0.03250      2.66635         0.005141      0.037376      0.030062
      5.43641      2.65374      2.58751        -0.021537     -0.074731      0.048260
      8.05364      5.40753      2.66542         0.030757     -0.066185      0.021156
      5.37486      0.03850      5.35219        -0.046778      0.013824     -0.003155
      8.04452      2.71693      5.34787         0.015315      0.019777     -0.005223
      8.05172      0.04813      8.03163        -0.029742      0.006788      0.051856
      0.00201      5.40150     -0.00810         0.027523     -0.031459     -0.064104
      2.70118      8.09041     -0.00156         0.000893     -0.022318     -0.071984
      0.00964      2.71297      2.66185         0.002124     -0.034312      0.006660
      2.63096      5.45440      2.60523         0.004963     -0.008853     -0.041125
      5.38417      8.07254      2.66980        -0.039429      0.072789      0.025794
     -0.01275      0.01490      5.34469         0.026942      0.037820      0.026967
      2.58586      2.61308      5.43858        -0.005693     -0.077162     -0.028201
      5.47503      5.49951      5.44449         0.023041     -0.020875      0.014938
      8.07387      8.10510      5.34933         0.026852      0.039474      0.024574
      2.68892      0.01480      8.06226         0.020975      0.020555     -0.055436
      5.37381      2.71322      8.02256         0.048721     -0.029880     -0.003115
      8.07617      5.41206      8.06062        -0.016576     -0.071772      0.007725
      0.00792      8.08773      2.67458         0.002266      0.028732      0.040282
      0.01279      5.40738      5.35812        -0.000971     -0.075081     -0.013312
      2.68935      8.06931      5.36368         0.031776      0.051992      0.005992
     -0.01456      2.72980      8.05263         0.005961     -0.027097     -0.000319
      2.68211      5.40701      8.03634        -0.004654      0.031532     -0.014649
      5.37215      8.10124      8.06417        -0.000618      0.025531      0.010842
      0.01184      8.08857      8.04743         0.031263     -0.005190     -0.024353
      9.39206      4.05990      4.00869         0.000158     -0.004380      0.004874
      1.30216      6.78781      4.05298        -0.018967      0.009454      0.010606
      1.33137      4.03378      6.73315         0.002870      0.015856     -0.000990
      6.75285      6.78394      4.04231         0.037775     -0.029405     -0.028621
      9.39738      9.42524      4.00436         0.004223     -0.037132      0.039610
      1.30766      1.32793      4.03455         0.035404      0.007329     -0.010531
      6.74011      4.08783      6.74803        -0.011471      0.025322     -0.058716
      9.42428      6.74929      6.69914        -0.041140     -0.013185     -0.004287
      1.35109      9.39971      6.70256         0.008526     -0.004638     -0.003342
      9.39503      4.07820      9.37052         0.009519     -0.010567      0.032109
      1.35735      6.74674      9.35937         0.001953     -0.027477     -0.010181
      1.27814      4.02361      1.28214         0.020902      0.003696     -0.013915
      4.03088      9.41472      4.02499         0.004401     -0.006181     -0.020981
      6.76948      1.31903      4.03519        -0.007298      0.028296     -0.011456
      4.06138      6.75213      6.74605        -0.030132      0.002552     -0.005045
      6.71281      9.45287      6.69523         0.034483     -0.015858     -0.010704
      9.36583      1.38981      6.68107        -0.002048     -0.039045      0.049519
      4.02747      4.05569      9.28689         0.010010     -0.009684     -0.022624
      6.72101      6.74972      9.39901        -0.007260     -0.022775      0.005948
      9.39501      9.44203      9.36855         0.000730     -0.015660      0.039809
      1.34663      1.38723      9.38840         0.020371     -0.034317      0.030981
      6.77984      4.08955      1.28240        -0.022119      0.041514      0.003534
      9.38546      6.73760      1.33714        -0.028332      0.014534      0.020210
      1.35785      9.44533      1.34057        -0.016178      0.001029     -0.001400
      3.99559      1.34250      6.73124         0.030119      0.048779      0.012775
      4.02832      9.41741      9.38603         0.006668      0.003452      0.020193
      6.71219      1.39063      9.33457        -0.023863     -0.036648      0.012573
      4.07276      6.80364      1.29157         0.017406      0.000542     -0.002388
      6.71776      9.39392      1.33591        -0.019202      0.000293      0.006336
      9.42468      1.38058      1.32060        -0.012622      0.004870      0.051488
      3.99843      1.30275      1.27202        -0.004106      0.033990      0.008986
      6.76705      1.32165      1.26772        -0.033715      0.047180      0.029689
      9.39383      4.06063      1.32926         0.013193      0.011579      0.048035
      9.40102      1.38061      4.00539        -0.008479     -0.008704     -0.003598
      1.35772      1.37396      1.34880        -0.023609      0.014187     -0.008392
      4.02470      4.05263      1.30567         0.045558      0.029680     -0.028284
      6.72134      6.72884      1.35407        -0.026931      0.048366      0.001438
      9.40475      9.42861      1.31962         0.011298     -0.052521      0.023912
      3.97884      1.48715      4.05884         0.012670      0.016158     -0.021247
      6.59440      4.10477      4.06643         0.004489      0.059185     -0.026120
      9.39911      6.73556      4.01610        -0.025579      0.012871      0.022898
      6.68084      1.39963      6.67270         0.015977      0.030223      0.058531
      9.39923      4.06726      6.68714        -0.002631      0.020499      0.030449
      9.39896      1.39369      9.36762        -0.004379     -0.048651      0.014532
      1.31072      6.79020      1.29039        -0.006858     -0.022013      0.026312
      4.04056      9.42071      1.34820        -0.012063     -0.019447     -0.010498
      1.45162      3.99852      4.05998         0.038474      0.035658      0.001382
      4.08483      6.61859      4.07330        -0.006300      0.000548     -0.030000
      6.71062      9.42272      4.01517         0.012848     -0.043843      0.004564
      1.31094      1.34458      6.72353         0.007508     -0.004697     -0.015766
      4.03807      4.04562      6.43572        -0.017672      0.028218     -0.035784
      6.74605      6.77764      6.72828         0.026555      0.025976     -0.024574
      9.40244      9.43306      6.68980        -0.047723     -0.009734      0.002031
      4.03722      1.37354      9.36647        -0.001448      0.013504      0.022872
      6.71034      4.06048      9.38224        -0.031609      0.012338     -0.053828
      9.40156      6.76283      9.38508         0.004430     -0.036949      0.004741
      1.35329      9.41533      4.02250        -0.010609      0.016995     -0.013962
      1.36815      6.71907      6.70145         0.008917     -0.008954     -0.036447
      4.03567      9.41359      6.70482        -0.036684      0.004575     -0.005083
      1.34417      4.07335      9.37503         0.042510     -0.010732     -0.018888
      4.03135      6.73316      9.38359        -0.003573     -0.019825      0.003724
      6.71311      9.43017      9.37831         0.023818      0.012357      0.018400
      1.34502      9.43333      9.38810         0.015916     -0.020505      0.008271
 -----------------------------------------------------------------------------------
    total drift:                               -0.035379     -0.442550     -0.043331


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.24228020 eV

  energy  without entropy=    -1021.24228020  energy(sigma->0) =    -1021.24228020

 d Force = 0.1095503E-02[-0.846E-04, 0.228E-02]  d Energy = 0.1116164E-02-0.207E-04
 d Force = 0.5929398E+00[ 0.565E+00, 0.621E+00]  d Ewald  = 0.5929417E+00-0.192E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9741: real time      3.9760


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0271: real time      0.0629
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64500.25 KBytes
  max/ min on nodes  :       4810.50       3673.75

    ORTHCH:  cpu time      0.2122: real time      0.2129
     LOOP+:  cpu time    410.3170: real time    410.7701


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2663: real time      0.2663
    SETDIJ:  cpu time      3.7333: real time      3.7352
     EDDAV:  cpu time     25.9378: real time     25.9564
       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     30.0160: real time     30.0364

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1098944E+00  (-0.6655473E+00)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -16.2556563 magnetization       0.0006286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.92484366
  -Hartree energ DENC   =    -10758.22838899
  -exchange      EXHF   =      2069.62424344
  -V(xc)+E(xc)   XCENC  =      1528.31215889
  PAW double counting   =     61013.02164109   -60405.14285417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.90729963
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13238502 eV

  energy without entropy =    -1021.13238502  energy(sigma->0) =    -1021.13238502
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2774: real time      0.2962
    SETDIJ:  cpu time      3.7192: real time      3.7211
     EDDAV:  cpu time     27.4539: real time     27.4730
       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     31.5291: real time     31.5688

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1080116E+00  (-0.5033311E-01)
 number of electron     762.0000027 magnetization       0.0000000
 augmentation part      -16.2533444 magnetization       0.0012174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.92484366
  -Hartree energ DENC   =    -10758.04116697
  -exchange      EXHF   =      2069.62051975
  -V(xc)+E(xc)   XCENC  =      1528.30387386
  PAW double counting   =     61013.81232768   -60405.92496472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19910060
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24039666 eV

  energy without entropy =    -1021.24039666  energy(sigma->0) =    -1021.24039666
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2826: real time      0.2942
    SETDIJ:  cpu time      3.6890: real time      3.6903
     EDDAV:  cpu time     27.8102: real time     27.8305
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0773
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8612: real time     31.8944

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.8339851E-02  (-0.4687466E-02)
 number of electron     762.0000028 magnetization       0.0000000
 augmentation part      -16.2512521 magnetization       0.0018206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.92484366
  -Hartree energ DENC   =    -10758.12328200
  -exchange      EXHF   =      2069.65280190
  -V(xc)+E(xc)   XCENC  =      1528.30981459
  PAW double counting   =     61013.28944368   -60405.40135163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16427739
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24873651 eV

  energy without entropy =    -1021.24873651  energy(sigma->0) =    -1021.24873651
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2932
    SETDIJ:  cpu time      3.7152: real time      3.7173
     EDDAV:  cpu time     28.2794: real time     28.2979
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0913: real time      0.0918
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.3656: real time     32.4023

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.2145820E-03  (-0.9673854E-03)
 number of electron     762.0000028 magnetization       0.0000000
 augmentation part      -16.2519681 magnetization       0.0021809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.92484366
  -Hartree energ DENC   =    -10758.14402910
  -exchange      EXHF   =      2069.63382575
  -V(xc)+E(xc)   XCENC  =      1528.30978393
  PAW double counting   =     61012.65942636   -60404.77475371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12088950
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24852193 eV

  energy without entropy =    -1021.24852193  energy(sigma->0) =    -1021.24852193
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2946
    SETDIJ:  cpu time      3.6920: real time      3.6940
     EDDAV:  cpu time     28.0198: real time     28.0395
       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     32.0706: real time     32.1078

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.1080702E-03  (-0.3819342E-03)
 number of electron     762.0000029 magnetization       0.0000000
 augmentation part      -16.2528777 magnetization       0.0022763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.92484366
  -Hartree energ DENC   =    -10758.14439710
  -exchange      EXHF   =      2069.63146119
  -V(xc)+E(xc)   XCENC  =      1528.30971470
  PAW double counting   =     61012.25204480   -60404.36782374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.11774419
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24863000 eV

  energy without entropy =    -1021.24863000  energy(sigma->0) =    -1021.24863000
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2931: real time      0.2933
    SETDIJ:  cpu time      3.7183: real time      3.7201
     EDDAV:  cpu time     28.2858: real time     28.3043
       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     32.3767: real time     32.3970

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.6899738E-04  (-0.1380643E-03)
 number of electron     762.0000029 magnetization       0.0000000
 augmentation part      -16.2528590 magnetization       0.0022896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.92484366
  -Hartree energ DENC   =    -10758.14726795
  -exchange      EXHF   =      2069.63470264
  -V(xc)+E(xc)   XCENC  =      1528.31056586
  PAW double counting   =     61011.94056132   -60404.05430763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12106756
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24869899 eV

  energy without entropy =    -1021.24869899  energy(sigma->0) =    -1021.24869899
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2949
    SETDIJ:  cpu time      3.7227: real time      3.7245
     EDDAV:  cpu time     28.2026: real time     28.2213
       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     32.2821: real time     32.3191

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.3497819E-04  (-0.5482620E-04)
 number of electron     762.0000029 magnetization       0.0000000
 augmentation part      -16.2530184 magnetization       0.0023065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.92484366
  -Hartree energ DENC   =    -10758.13188917
  -exchange      EXHF   =      2069.63000156
  -V(xc)+E(xc)   XCENC  =      1528.30986331
  PAW double counting   =     61011.78750935   -60403.90075501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13157835
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24873397 eV

  energy without entropy =    -1021.24873397  energy(sigma->0) =    -1021.24873397
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2957
    SETDIJ:  cpu time      3.7122: real time      3.7136
     EDDAV:  cpu time     28.3053: real time     28.3254
       DOS:  cpu time      0.0013: 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     32.3759: real time     32.4134

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) :-0.1459607E-04  (-0.2158063E-04)
 number of electron     762.0000029 magnetization       0.0000000
 augmentation part      -16.2528485 magnetization       0.0023666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.92484366
  -Hartree energ DENC   =    -10758.13431091
  -exchange      EXHF   =      2069.63417243
  -V(xc)+E(xc)   XCENC  =      1528.31037727
  PAW double counting   =     61011.67646521   -60403.78902493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13454199
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24874857 eV

  energy without entropy =    -1021.24874857  energy(sigma->0) =    -1021.24874857
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2771: real time      0.2958
    SETDIJ:  cpu time      3.7175: real time      3.7194
     EDDAV:  cpu time     28.1864: real time     28.2057
       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     32.2603: real time     32.3002

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.6873017E-05  (-0.9236941E-05)
 number of electron     762.0000029 magnetization       0.0000000
 augmentation part      -16.2529717 magnetization       0.0024351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.92484366
  -Hartree energ DENC   =    -10758.12785345
  -exchange      EXHF   =      2069.63120929
  -V(xc)+E(xc)   XCENC  =      1528.30991014
  PAW double counting   =     61011.60977815   -60403.72246532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13744859
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24875544 eV

  energy without entropy =    -1021.24875544  energy(sigma->0) =    -1021.24875544
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2941
    SETDIJ:  cpu time      3.7160: real time      3.7180
     EDDAV:  cpu time     26.9008: real time     26.9204
       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     30.9752: real time     31.0115

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.2854912E-05  (-0.3894473E-05)
 number of electron     762.0000029 magnetization       0.0000000
 augmentation part      -16.2529081 magnetization       0.0024872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.92484366
  -Hartree energ DENC   =    -10758.13187797
  -exchange      EXHF   =      2069.63390607
  -V(xc)+E(xc)   XCENC  =      1528.31026415
  PAW double counting   =     61011.57538330   -60403.68781509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13673310
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24875830 eV

  energy without entropy =    -1021.24875830  energy(sigma->0) =    -1021.24875830
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2957
    SETDIJ:  cpu time      3.7123: real time      3.7142
     EDDAV:  cpu time     26.6692: real time     26.6882
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.7555: real time     30.7765

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.1616198E-05  (-0.1875948E-05)
 number of electron     762.0000029 magnetization       0.0000000
 augmentation part      -16.2529669 magnetization       0.0025098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.92484366
  -Hartree energ DENC   =    -10758.13248664
  -exchange      EXHF   =      2069.63282124
  -V(xc)+E(xc)   XCENC  =      1528.31022863
  PAW double counting   =     61011.54006970   -60403.65247634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13503084
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24875991 eV

  energy without entropy =    -1021.24875991  energy(sigma->0) =    -1021.24875991
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2774: real time      0.2957
    SETDIJ:  cpu time      3.7188: real time      3.7208
     EDDAV:  cpu time     26.4785: real time     26.4970
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.4759: real time     30.5146

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.9623327E-06  (-0.9627417E-06)
 number of electron     762.0000029 magnetization       0.0000000
 augmentation part      -16.2529669 magnetization       0.0025098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.92484366
  -Hartree energ DENC   =    -10758.13046687
  -exchange      EXHF   =      2069.63255794
  -V(xc)+E(xc)   XCENC  =      1528.31014497
  PAW double counting   =     61011.53664518   -60403.64891118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13684525
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24876087 eV

  energy without entropy =    -1021.24876087  energy(sigma->0) =    -1021.24876087
  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 -73.6023       2 -73.5970       3 -73.6210       4 -73.6567       5 -73.6622
       6 -73.6387       7 -73.6504       8 -73.6636       9 -69.8279      10 -73.6283
      11 -73.7571      12 -73.7441      13 -73.6956      14 -73.5866      15 -73.5929
      16 -73.6448      17 -69.8304      18 -73.6340      19 -73.6687      20 -73.5407
      21 -73.5190      22 -73.6565      23 -73.6799      24 -73.7153      25 -73.6713
      26 -73.6019      27 -73.7222      28 -73.7384      29 -73.6757      30 -73.6979
      31 -73.6783      32 -73.6768      33 -61.2790      34 -61.1685      35 -61.3255
      36 -61.2941      37 -61.3736      38 -61.3189      39 -61.3262      40 -61.2428
      41 -61.2595      42 -61.3790      43 -61.2051      44 -61.1340      45 -61.2946
      46 -61.1876      47 -61.3301      48 -61.2587      49 -61.2711      50 -61.2973
      51 -61.2567      52 -61.2096      53 -61.2711      54 -61.1323      55 -61.2091
      56 -61.2162      57 -61.3331      58 -61.3827      59 -61.2280      60 -61.1215
      61 -61.2295      62 -61.2336      63 -61.1434      64 -61.2965      65 -61.1681
      66 -61.2249      67 -61.2386      68 -61.0082      69 -61.2197      70 -61.2782
      71 -61.1689      72 -61.1486      73 -61.1924      74 -61.3547      75 -61.2440
      76 -61.3103      77 -61.2859      78 -61.1828      79 -61.1440      80 -61.1366
      81 -61.2220      82 -61.4877      83 -61.2532      84 -61.4813      85 -61.3211
      86 -61.2099      87 -61.2051      88 -61.2991      89 -61.2125      90 -61.3183
      91 -61.2571      92 -61.2185      93 -61.2046      94 -61.2918      95 -61.3010



 E-fermi :   7.9631     XC(G=0):  -9.3668     alpha+bet :-16.8580

 Fermi energy:         7.9630656078

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5310      1.00000
      2     -30.3915      1.00000
      3     -30.3899      1.00000
      4     -30.3795      1.00000
      5     -30.3762      1.00000
      6     -30.3708      1.00000
      7     -30.3432      1.00000
      8     -30.3236      1.00000
      9     -30.3163      1.00000
     10     -30.3138      1.00000
     11     -30.3112      1.00000
     12     -30.3023      1.00000
     13     -30.2987      1.00000
     14     -30.2848      1.00000
     15     -30.2818      1.00000
     16     -30.2775      1.00000
     17     -30.2700      1.00000
     18     -30.2647      1.00000
     19     -30.2579      1.00000
     20     -30.2550      1.00000
     21     -30.2478      1.00000
     22     -30.2263      1.00000
     23     -30.2178      1.00000
     24     -30.2144      1.00000
     25     -30.2079      1.00000
     26     -30.1952      1.00000
     27     -30.1852      1.00000
     28     -30.1833      1.00000
     29     -30.1726      1.00000
     30     -30.1620      1.00000
     31     -28.3512      1.00000
     32     -27.9197      1.00000
     33     -16.1052      1.00000
     34     -16.0434      1.00000
     35     -16.0396      1.00000
     36     -15.7737      1.00000
     37     -15.6949      1.00000
     38     -15.6847      1.00000
     39     -15.6799      1.00000
     40     -15.4117      1.00000
     41     -15.3121      1.00000
     42     -15.3031      1.00000
     43     -15.2812      1.00000
     44     -15.2801      1.00000
     45     -15.2586      1.00000
     46     -15.2424      1.00000
     47     -15.2367      1.00000
     48     -15.2150      1.00000
     49     -15.1810      1.00000
     50     -15.1708      1.00000
     51     -15.1663      1.00000
     52     -15.1620      1.00000
     53     -15.1550      1.00000
     54     -15.1483      1.00000
     55     -15.1445      1.00000
     56     -15.1413      1.00000
     57     -15.1374      1.00000
     58     -15.1316      1.00000
     59     -15.1157      1.00000
     60     -15.1034      1.00000
     61     -15.1013      1.00000
     62     -15.0952      1.00000
     63     -15.0751      1.00000
     64     -15.0193      1.00000
     65     -15.0114      1.00000
     66     -14.9230      1.00000
     67     -14.8947      1.00000
     68     -14.8675      1.00000
     69     -14.5865      1.00000
     70     -14.4447      1.00000
     71     -14.4420      1.00000
     72     -14.4297      1.00000
     73     -14.3787      1.00000
     74     -14.3450      1.00000
     75     -14.3422      1.00000
     76     -14.3201      1.00000
     77     -14.2685      1.00000
     78     -14.2622      1.00000
     79     -14.2502      1.00000
     80     -14.2275      1.00000
     81     -13.8400      1.00000
     82     -13.2824      1.00000
     83     -13.1834      1.00000
     84     -13.1724      1.00000
     85     -13.1570      1.00000
     86     -13.1540      1.00000
     87     -13.1168      1.00000
     88     -13.1155      1.00000
     89     -12.9943      1.00000
     90     -12.7792      1.00000
     91     -12.7751      1.00000
     92     -12.7659      1.00000
     93     -12.7379      1.00000
     94     -12.7337      1.00000
     95     -12.3361      1.00000
     96     -12.0696      1.00000
     97     -12.0647      1.00000
     98     -12.0444      1.00000
     99     -12.0382      1.00000
    100     -12.0341      1.00000
    101     -12.0318      1.00000
    102     -12.0013      1.00000
    103     -11.9791      1.00000
    104     -11.9693      1.00000
    105     -11.9489      1.00000
    106     -11.8958      1.00000
    107     -11.8746      1.00000
    108     -11.7081      1.00000
    109     -11.6987      1.00000
    110     -11.6979      1.00000
    111     -11.6893      1.00000
    112     -11.6780      1.00000
    113     -11.6725      1.00000
    114     -11.6632      1.00000
    115     -11.6616      1.00000
    116     -11.6603      1.00000
    117     -11.6491      1.00000
    118     -11.6370      1.00000
    119     -11.6282      1.00000
    120     -11.6228      1.00000
    121     -11.6154      1.00000
    122     -11.6139      1.00000
    123     -11.6083      1.00000
    124     -11.6039      1.00000
    125     -11.6015      1.00000
    126     -11.5979      1.00000
    127     -11.5908      1.00000
    128     -11.5901      1.00000
    129     -11.5872      1.00000
    130     -11.5837      1.00000
    131     -11.5801      1.00000
    132     -11.5649      1.00000
    133     -11.5607      1.00000
    134     -11.3993      1.00000
    135     -11.3823      1.00000
    136     -11.3469      1.00000
    137     -11.3278      1.00000
    138     -11.0466      1.00000
    139     -11.0002      1.00000
    140     -10.9307      1.00000
    141     -10.9280      1.00000
    142     -10.6842      1.00000
    143     -10.3802      1.00000
    144     -10.0808      1.00000
    145     -10.0768      1.00000
    146     -10.0527      1.00000
    147     -10.0296      1.00000
    148     -10.0158      1.00000
    149      -9.9803      1.00000
    150      -9.9607      1.00000
    151      -9.9366      1.00000
    152      -9.9330      1.00000
    153      -9.9124      1.00000
    154      -9.8480      1.00000
    155      -9.6446      1.00000
    156      -9.6045      1.00000
    157      -9.5731      1.00000
    158      -9.5604      1.00000
    159      -9.5585      1.00000
    160      -9.5184      1.00000
    161      -9.5100      1.00000
    162      -9.4996      1.00000
    163      -9.4952      1.00000
    164      -9.4486      1.00000
    165      -9.4360      1.00000
    166      -9.4269      1.00000
    167      -9.4229      1.00000
    168      -9.3714      1.00000
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    170      -9.3511      1.00000
    171      -9.2914      1.00000
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    173      -9.2818      1.00000
    174      -9.2498      1.00000
    175      -9.2419      1.00000
    176      -9.2316      1.00000
    177      -9.2107      1.00000
    178      -9.1639      1.00000
    179      -9.0263      1.00000
    180      -9.0178      1.00000
    181      -9.0077      1.00000
    182      -8.8702      1.00000
    183      -8.8660      1.00000
    184      -8.7885      1.00000
    185      -8.6081      1.00000
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    188      -8.4047      1.00000
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    194       0.2669      1.00000
    195       0.2694      1.00000
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    200       1.1915      1.00000
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    204       1.2519      1.00000
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    206       1.2624      1.00000
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    210       1.3265      1.00000
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    213       1.3446      1.00000
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    216       1.3734      1.00000
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    219       1.4052      1.00000
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    255       2.0321      1.00000
    256       2.0426      1.00000
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    261       2.1873      1.00000
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    264       2.2513      1.00000
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    267       2.4988      1.00000
    268       2.5064      1.00000
    269       2.5135      1.00000
    270       2.5152      1.00000
    271       2.5204      1.00000
    272       2.5409      1.00000
    273       2.5511      1.00000
    274       2.5682      1.00000
    275       2.6661      1.00000
    276       2.6848      1.00000
    277       2.6946      1.00000
    278       2.8869      1.00000
    279       2.9681      1.00000
    280       2.9733      1.00000
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    282       3.0033      1.00000
    283       3.0196      1.00000
    284       3.0356      1.00000
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    286       3.0739      1.00000
    287       3.0860      1.00000
    288       3.1142      1.00000
    289       3.1350      1.00000
    290       3.1359      1.00000
    291       3.1630      1.00000
    292       3.1836      1.00000
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    294       3.2014      1.00000
    295       3.2221      1.00000
    296       3.2369      1.00000
    297       3.2386      1.00000
    298       3.2737      1.00000
    299       3.2817      1.00000
    300       3.2826      1.00000
    301       3.3003      1.00000
    302       3.3050      1.00000
    303       3.3108      1.00000
    304       3.3248      1.00000
    305       3.3297      1.00000
    306       3.3352      1.00000
    307       3.3397      1.00000
    308       3.3616      1.00000
    309       3.3658      1.00000
    310       3.3799      1.00000
    311       3.3816      1.00000
    312       3.3947      1.00000
    313       3.4499      1.00000
    314       3.4524      1.00000
    315       3.4603      1.00000
    316       3.4622      1.00000
    317       3.4744      1.00000
    318       3.5223      1.00000
    319       3.5253      1.00000
    320       3.5332      1.00000
    321       3.5545      1.00000
    322       3.5798      1.00000
    323       3.6051      1.00000
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    326       3.6300      1.00000
    327       3.6695      1.00000
    328       3.7141      1.00000
    329       3.7221      1.00000
    330       3.7369      1.00000
    331       3.7484      1.00000
    332       3.7882      1.00000
    333       3.8000      1.00000
    334       3.8034      1.00000
    335       3.8423      1.00000
    336       3.8474      1.00000
    337       3.8524      1.00000
    338       3.8720      1.00000
    339       3.8783      1.00000
    340       3.8810      1.00000
    341       3.8858      1.00000
    342       3.9056      1.00000
    343       3.9084      1.00000
    344       3.9089      1.00000
    345       3.9119      1.00000
    346       3.9161      1.00000
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    349       3.9499      1.00000
    350       3.9836      1.00000
    351       4.0014      1.00000
    352       4.0076      1.00000
    353       4.0162      1.00000
    354       4.0963      1.00000
    355       4.1051      1.00000
    356       4.1113      1.00000
    357       4.3176      1.00000
    358       4.3634      1.00000
    359       4.3938      1.00000
    360       4.4050      1.00000
    361       4.4062      1.00000
    362       4.4218      1.00000
    363       4.4428      1.00000
    364       4.4509      1.00000
    365       4.4630      1.00000
    366       4.4690      1.00000
    367       4.4708      1.00000
    368       4.4836      1.00000
    369       4.6452      1.00000
    370       4.6463      1.00000
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    373       4.7254      1.00000
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    375       4.7311      1.00000
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    377       4.7642      1.00000
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    379       4.7830      1.00000
    380       4.7932      1.00000
    381       7.7144      1.00000
    382       8.4627      0.00000
    383       8.4658      0.00000
    384       8.4810      0.00000
    385       8.4934      0.00000
    386       8.5494      0.00000
    387       8.5625      0.00000
    388       8.5633      0.00000
    389       8.5694      0.00000
    390       8.5703      0.00000
    391       8.5860      0.00000
    392       8.6197      0.00000
    393       8.6284      0.00000
    394       8.6374      0.00000
    395       8.6421      0.00000
    396       8.6429      0.00000
    397       8.6466      0.00000
    398       8.6519      0.00000
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    400       8.6540      0.00000
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    403       8.6740      0.00000
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    413       8.7521      0.00000
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    415       8.7678      0.00000
    416       8.7687      0.00000
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    418       8.7731      0.00000
    419       8.7757      0.00000
    420       8.7763      0.00000
    421       8.7813      0.00000
    422       8.7817      0.00000
    423       8.7834      0.00000
    424       8.7843      0.00000
    425       8.7881      0.00000
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    428       8.7918      0.00000
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    448       8.8890      0.00000
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    450       8.9035      0.00000
    451       8.9052      0.00000
    452       8.9286      0.00000
    453       8.9354      0.00000
    454       8.9499      0.00000
    455       8.9512      0.00000
    456       8.9583      0.00000
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    461       8.9763      0.00000
    462       8.9789      0.00000
    463       8.9812      0.00000
    464       8.9858      0.00000
 Fermi energy:         7.9631080811

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5309      1.00000
      2     -30.3913      1.00000
      3     -30.3898      1.00000
      4     -30.3794      1.00000
      5     -30.3763      1.00000
      6     -30.3706      1.00000
      7     -30.3432      1.00000
      8     -30.3233      1.00000
      9     -30.3161      1.00000
     10     -30.3138      1.00000
     11     -30.3114      1.00000
     12     -30.3023      1.00000
     13     -30.2989      1.00000
     14     -30.2844      1.00000
     15     -30.2818      1.00000
     16     -30.2772      1.00000
     17     -30.2689      1.00000
     18     -30.2641      1.00000
     19     -30.2587      1.00000
     20     -30.2551      1.00000
     21     -30.2486      1.00000
     22     -30.2263      1.00000
     23     -30.2180      1.00000
     24     -30.2146      1.00000
     25     -30.2080      1.00000
     26     -30.1931      1.00000
     27     -30.1854      1.00000
     28     -30.1827      1.00000
     29     -30.1745      1.00000
     30     -30.1630      1.00000
     31     -28.3471      1.00000
     32     -27.9232      1.00000
     33     -16.1052      1.00000
     34     -16.0433      1.00000
     35     -16.0396      1.00000
     36     -15.7737      1.00000
     37     -15.6949      1.00000
     38     -15.6847      1.00000
     39     -15.6799      1.00000
     40     -15.4117      1.00000
     41     -15.3120      1.00000
     42     -15.3031      1.00000
     43     -15.2812      1.00000
     44     -15.2801      1.00000
     45     -15.2585      1.00000
     46     -15.2427      1.00000
     47     -15.2367      1.00000
     48     -15.2151      1.00000
     49     -15.1811      1.00000
     50     -15.1707      1.00000
     51     -15.1664      1.00000
     52     -15.1620      1.00000
     53     -15.1550      1.00000
     54     -15.1484      1.00000
     55     -15.1442      1.00000
     56     -15.1414      1.00000
     57     -15.1372      1.00000
     58     -15.1314      1.00000
     59     -15.1157      1.00000
     60     -15.1035      1.00000
     61     -15.1016      1.00000
     62     -15.0953      1.00000
     63     -15.0748      1.00000
     64     -15.0193      1.00000
     65     -15.0115      1.00000
     66     -14.9221      1.00000
     67     -14.8955      1.00000
     68     -14.8676      1.00000
     69     -14.5866      1.00000
     70     -14.4445      1.00000
     71     -14.4420      1.00000
     72     -14.4298      1.00000
     73     -14.3789      1.00000
     74     -14.3449      1.00000
     75     -14.3421      1.00000
     76     -14.3200      1.00000
     77     -14.2676      1.00000
     78     -14.2616      1.00000
     79     -14.2521      1.00000
     80     -14.2276      1.00000
     81     -13.8403      1.00000
     82     -13.2824      1.00000
     83     -13.1834      1.00000
     84     -13.1725      1.00000
     85     -13.1569      1.00000
     86     -13.1541      1.00000
     87     -13.1168      1.00000
     88     -13.1155      1.00000
     89     -12.9944      1.00000
     90     -12.7791      1.00000
     91     -12.7748      1.00000
     92     -12.7662      1.00000
     93     -12.7379      1.00000
     94     -12.7338      1.00000
     95     -12.3360      1.00000
     96     -12.0697      1.00000
     97     -12.0647      1.00000
     98     -12.0433      1.00000
     99     -12.0373      1.00000
    100     -12.0354      1.00000
    101     -12.0322      1.00000
    102     -12.0013      1.00000
    103     -11.9792      1.00000
    104     -11.9688      1.00000
    105     -11.9488      1.00000
    106     -11.8962      1.00000
    107     -11.8746      1.00000
    108     -11.7081      1.00000
    109     -11.6988      1.00000
    110     -11.6980      1.00000
    111     -11.6891      1.00000
    112     -11.6776      1.00000
    113     -11.6725      1.00000
    114     -11.6636      1.00000
    115     -11.6616      1.00000
    116     -11.6602      1.00000
    117     -11.6490      1.00000
    118     -11.6371      1.00000
    119     -11.6280      1.00000
    120     -11.6228      1.00000
    121     -11.6153      1.00000
    122     -11.6137      1.00000
    123     -11.6074      1.00000
    124     -11.6039      1.00000
    125     -11.6011      1.00000
    126     -11.5975      1.00000
    127     -11.5916      1.00000
    128     -11.5905      1.00000
    129     -11.5875      1.00000
    130     -11.5838      1.00000
    131     -11.5806      1.00000
    132     -11.5649      1.00000
    133     -11.5608      1.00000
    134     -11.3991      1.00000
    135     -11.3828      1.00000
    136     -11.3493      1.00000
    137     -11.3246      1.00000
    138     -11.0446      1.00000
    139     -10.9976      1.00000
    140     -10.9352      1.00000
    141     -10.9271      1.00000
    142     -10.6853      1.00000
    143     -10.3804      1.00000
    144     -10.0808      1.00000
    145     -10.0768      1.00000
    146     -10.0527      1.00000
    147     -10.0295      1.00000
    148     -10.0159      1.00000
    149      -9.9807      1.00000
    150      -9.9605      1.00000
    151      -9.9372      1.00000
    152      -9.9365      1.00000
    153      -9.9076      1.00000
    154      -9.8467      1.00000
    155      -9.6467      1.00000
    156      -9.6047      1.00000
    157      -9.5726      1.00000
    158      -9.5619      1.00000
    159      -9.5582      1.00000
    160      -9.5180      1.00000
    161      -9.5099      1.00000
    162      -9.4995      1.00000
    163      -9.4956      1.00000
    164      -9.4474      1.00000
    165      -9.4359      1.00000
    166      -9.4270      1.00000
    167      -9.4244      1.00000
    168      -9.3710      1.00000
    169      -9.3699      1.00000
    170      -9.3510      1.00000
    171      -9.2929      1.00000
    172      -9.2868      1.00000
    173      -9.2815      1.00000
    174      -9.2496      1.00000
    175      -9.2418      1.00000
    176      -9.2311      1.00000
    177      -9.2103      1.00000
    178      -9.1638      1.00000
    179      -9.0223      1.00000
    180      -9.0138      1.00000
    181      -9.0094      1.00000
    182      -8.8713      1.00000
    183      -8.8675      1.00000
    184      -8.7870      1.00000
    185      -8.6108      1.00000
    186      -8.4274      1.00000
    187      -8.4116      1.00000
    188      -8.4045      1.00000
    189      -7.7808      1.00000
    190      -7.6751      1.00000
    191      -7.6659      1.00000
    192       0.2617      1.00000
    193       0.2628      1.00000
    194       0.2669      1.00000
    195       0.2695      1.00000
    196       0.2755      1.00000
    197       0.2863      1.00000
    198       1.1736      1.00000
    199       1.1881      1.00000
    200       1.1913      1.00000
    201       1.1984      1.00000
    202       1.2184      1.00000
    203       1.2483      1.00000
    204       1.2522      1.00000
    205       1.2559      1.00000
    206       1.2620      1.00000
    207       1.2625      1.00000
    208       1.2893      1.00000
    209       1.3230      1.00000
    210       1.3265      1.00000
    211       1.3336      1.00000
    212       1.3425      1.00000
    213       1.3444      1.00000
    214       1.3510      1.00000
    215       1.3572      1.00000
    216       1.3734      1.00000
    217       1.3766      1.00000
    218       1.3875      1.00000
    219       1.4048      1.00000
    220       1.4270      1.00000
    221       1.4626      1.00000
    222       1.4648      1.00000
    223       1.4663      1.00000
    224       1.5873      1.00000
    225       1.5946      1.00000
    226       1.5998      1.00000
    227       1.6261      1.00000
    228       1.6331      1.00000
    229       1.6381      1.00000
    230       1.6407      1.00000
    231       1.6502      1.00000
    232       1.6744      1.00000
    233       1.6774      1.00000
    234       1.6831      1.00000
    235       1.6844      1.00000
    236       1.6953      1.00000
    237       1.6965      1.00000
    238       1.7181      1.00000
    239       1.7190      1.00000
    240       1.7264      1.00000
    241       1.7293      1.00000
    242       1.7448      1.00000
    243       1.7499      1.00000
    244       1.7926      1.00000
    245       1.8138      1.00000
    246       1.8159      1.00000
    247       1.8632      1.00000
    248       1.8722      1.00000
    249       1.8966      1.00000
    250       1.9130      1.00000
    251       1.9817      1.00000
    252       1.9863      1.00000
    253       2.0124      1.00000
    254       2.0153      1.00000
    255       2.0320      1.00000
    256       2.0426      1.00000
    257       2.0980      1.00000
    258       2.1073      1.00000
    259       2.1306      1.00000
    260       2.1518      1.00000
    261       2.1874      1.00000
    262       2.1912      1.00000
    263       2.2442      1.00000
    264       2.2513      1.00000
    265       2.2532      1.00000
    266       2.4900      1.00000
    267       2.4988      1.00000
    268       2.5059      1.00000
    269       2.5135      1.00000
    270       2.5154      1.00000
    271       2.5205      1.00000
    272       2.5409      1.00000
    273       2.5510      1.00000
    274       2.5681      1.00000
    275       2.6660      1.00000
    276       2.6839      1.00000
    277       2.6956      1.00000
    278       2.8868      1.00000
    279       2.9680      1.00000
    280       2.9732      1.00000
    281       2.9766      1.00000
    282       3.0033      1.00000
    283       3.0196      1.00000
    284       3.0355      1.00000
    285       3.0463      1.00000
    286       3.0739      1.00000
    287       3.0859      1.00000
    288       3.1123      1.00000
    289       3.1358      1.00000
    290       3.1373      1.00000
    291       3.1630      1.00000
    292       3.1836      1.00000
    293       3.1996      1.00000
    294       3.2015      1.00000
    295       3.2216      1.00000
    296       3.2351      1.00000
    297       3.2404      1.00000
    298       3.2739      1.00000
    299       3.2814      1.00000
    300       3.2827      1.00000
    301       3.3004      1.00000
    302       3.3052      1.00000
    303       3.3104      1.00000
    304       3.3242      1.00000
    305       3.3297      1.00000
    306       3.3351      1.00000
    307       3.3399      1.00000
    308       3.3614      1.00000
    309       3.3659      1.00000
    310       3.3796      1.00000
    311       3.3819      1.00000
    312       3.3949      1.00000
    313       3.4500      1.00000
    314       3.4524      1.00000
    315       3.4601      1.00000
    316       3.4616      1.00000
    317       3.4749      1.00000
    318       3.5226      1.00000
    319       3.5259      1.00000
    320       3.5332      1.00000
    321       3.5546      1.00000
    322       3.5798      1.00000
    323       3.6055      1.00000
    324       3.6118      1.00000
    325       3.6239      1.00000
    326       3.6295      1.00000
    327       3.6694      1.00000
    328       3.7141      1.00000
    329       3.7213      1.00000
    330       3.7375      1.00000
    331       3.7484      1.00000
    332       3.7878      1.00000
    333       3.8003      1.00000
    334       3.8035      1.00000
    335       3.8422      1.00000
    336       3.8493      1.00000
    337       3.8508      1.00000
    338       3.8714      1.00000
    339       3.8790      1.00000
    340       3.8810      1.00000
    341       3.8858      1.00000
    342       3.9048      1.00000
    343       3.9070      1.00000
    344       3.9106      1.00000
    345       3.9115      1.00000
    346       3.9163      1.00000
    347       3.9325      1.00000
    348       3.9442      1.00000
    349       3.9501      1.00000
    350       3.9837      1.00000
    351       4.0019      1.00000
    352       4.0068      1.00000
    353       4.0162      1.00000
    354       4.0964      1.00000
    355       4.1051      1.00000
    356       4.1115      1.00000
    357       4.3176      1.00000
    358       4.3634      1.00000
    359       4.3937      1.00000
    360       4.4051      1.00000
    361       4.4062      1.00000
    362       4.4218      1.00000
    363       4.4427      1.00000
    364       4.4499      1.00000
    365       4.4632      1.00000
    366       4.4701      1.00000
    367       4.4709      1.00000
    368       4.4836      1.00000
    369       4.6451      1.00000
    370       4.6459      1.00000
    371       4.6548      1.00000
    372       4.7067      1.00000
    373       4.7261      1.00000
    374       4.7273      1.00000
    375       4.7309      1.00000
    376       4.7422      1.00000
    377       4.7638      1.00000
    378       4.7781      1.00000
    379       4.7798      1.00000
    380       4.7933      1.00000
    381       7.7208      1.00000
    382       8.4631      0.00000
    383       8.4659      0.00000
    384       8.4811      0.00000
    385       8.4929      0.00000
    386       8.5499      0.00000
    387       8.5637      0.00000
    388       8.5640      0.00000
    389       8.5694      0.00000
    390       8.5708      0.00000
    391       8.5859      0.00000
    392       8.6197      0.00000
    393       8.6286      0.00000
    394       8.6382      0.00000
    395       8.6420      0.00000
    396       8.6431      0.00000
    397       8.6489      0.00000
    398       8.6504      0.00000
    399       8.6534      0.00000
    400       8.6549      0.00000
    401       8.6559      0.00000
    402       8.6593      0.00000
    403       8.6745      0.00000
    404       8.6764      0.00000
    405       8.6791      0.00000
    406       8.6858      0.00000
    407       8.6941      0.00000
    408       8.7029      0.00000
    409       8.7112      0.00000
    410       8.7134      0.00000
    411       8.7366      0.00000
    412       8.7443      0.00000
    413       8.7533      0.00000
    414       8.7619      0.00000
    415       8.7680      0.00000
    416       8.7694      0.00000
    417       8.7717      0.00000
    418       8.7729      0.00000
    419       8.7757      0.00000
    420       8.7764      0.00000
    421       8.7816      0.00000
    422       8.7821      0.00000
    423       8.7831      0.00000
    424       8.7842      0.00000
    425       8.7878      0.00000
    426       8.7887      0.00000
    427       8.7908      0.00000
    428       8.7918      0.00000
    429       8.7937      0.00000
    430       8.8014      0.00000
    431       8.8071      0.00000
    432       8.8116      0.00000
    433       8.8191      0.00000
    434       8.8233      0.00000
    435       8.8251      0.00000
    436       8.8315      0.00000
    437       8.8394      0.00000
    438       8.8436      0.00000
    439       8.8556      0.00000
    440       8.8565      0.00000
    441       8.8655      0.00000
    442       8.8659      0.00000
    443       8.8734      0.00000
    444       8.8790      0.00000
    445       8.8813      0.00000
    446       8.8852      0.00000
    447       8.8869      0.00000
    448       8.8884      0.00000
    449       8.8954      0.00000
    450       8.9033      0.00000
    451       8.9050      0.00000
    452       8.9292      0.00000
    453       8.9356      0.00000
    454       8.9498      0.00000
    455       8.9513      0.00000
    456       8.9585      0.00000
    457       8.9600      0.00000
    458       8.9648      0.00000
    459       8.9703      0.00000
    460       8.9746      0.00000
    461       8.9760      0.00000
    462       8.9793      0.00000
    463       8.9815      0.00000
    464       8.9881      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 -16.325  -0.009  -0.011   0.012   0.006   0.007  -0.008
-16.325   8.071   0.004   0.005  -0.006  -0.003  -0.004   0.005
 -0.009   0.004  10.585   0.005  -0.002  -5.313  -0.004   0.002
 -0.011   0.005   0.005  10.586  -0.001  -0.004  -5.314   0.002
  0.012  -0.006  -0.002  -0.001  10.586   0.002   0.002  -5.316
  0.006  -0.003  -5.313  -0.004   0.002  14.045   0.003  -0.002
  0.007  -0.004  -0.004  -5.314   0.002   0.003  14.045  -0.002
 -0.008   0.005   0.002   0.002  -5.316  -0.002  -0.002  14.047
 -0.001   0.000   0.004   0.000  -0.003  -0.002  -0.000   0.001
  0.003  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000   0.000   0.002  -0.004  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.004  -0.003  -0.000  -0.002   0.002
  0.000  -0.000   0.003  -0.000   0.003  -0.002  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.006   0.002   0.006   0.005  -0.000  -0.004  -0.003   0.000
  0.000  -0.000  -0.003   0.007   0.004   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.007   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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   0.002   0.001  -0.001  -0.002  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -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
 21.746 -16.321  -0.009  -0.011   0.012   0.006   0.007  -0.008
-16.321   8.068   0.004   0.005  -0.006  -0.003  -0.004   0.005
 -0.009   0.004  10.582   0.004  -0.002  -5.311  -0.003   0.002
 -0.011   0.005   0.004  10.582  -0.001  -0.003  -5.311   0.002
  0.012  -0.006  -0.002  -0.001  10.582   0.002   0.002  -5.313
  0.006  -0.003  -5.311  -0.003   0.002  14.043   0.003  -0.002
  0.007  -0.004  -0.003  -5.311   0.002   0.003  14.043  -0.002
 -0.008   0.005   0.002   0.002  -5.313  -0.002  -0.002  14.045
 -0.001   0.000   0.004   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.002  -0.004  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.004  -0.003  -0.000  -0.002   0.002
  0.000   0.000   0.003  -0.000   0.003  -0.002  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.005   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.007   0.004   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.007   0.003   0.000   0.004
 -0.000   0.001   0.013   0.001  -0.000  -0.004  -0.001  -0.000
 -0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.001   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.941  -0.007  -0.009   0.011   0.002   0.003  -0.004  -0.013   0.034  -0.002  -0.007   0.006  -0.002   0.007  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.001   0.000   0.006  -0.003   0.002  -0.001  -0.003  -0.000   0.000  -0.000
 -0.001  -0.009   0.001   2.059   0.000  -0.001  -0.082   0.000  -0.001  -0.002   0.001   0.007  -0.003  -0.000   0.000   0.000
  0.001   0.011  -0.000   0.000   2.061   0.000   0.000  -0.083  -0.007  -0.002  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003   0.002  -0.001   0.001   0.001  -0.001   0.000  -0.000
 -0.000   0.003  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.001   0.002  -0.001  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.004   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.001   0.000   0.004  -0.001   0.001   0.000  -0.000
  0.000  -0.013   0.006  -0.001  -0.007  -0.003   0.001   0.003   0.768  -0.004   0.002   0.041  -0.002   0.151  -0.000   0.000
  0.000   0.034  -0.003  -0.002  -0.002   0.002   0.002   0.001  -0.004   0.762  -0.006  -0.011   0.007  -0.000   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.001   0.000   0.002  -0.006   0.265  -0.003  -0.003   0.000  -0.001   0.047
  0.000  -0.007  -0.001   0.007  -0.008   0.001  -0.003   0.004   0.041  -0.011  -0.003   0.769  -0.002   0.009  -0.002  -0.001
 -0.001   0.006  -0.003  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.007  -0.003  -0.002   0.268  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.001   0.151  -0.000   0.000   0.009  -0.000   0.031  -0.000   0.000
  0.001   0.007   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.149  -0.001  -0.002   0.001  -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   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.009  -0.002  -0.001   0.151  -0.000   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.074   0.262   0.019  -0.009  -0.165  -0.017   0.005   0.046  -0.061   0.025  -0.013  -0.042   0.009  -0.012   0.005
  0.001  -0.024  -0.001  -0.007   0.031   0.001   0.007  -0.036  -0.104   0.109  -0.001  -0.087  -0.004  -0.022   0.023  -0.000
 -0.003  -0.010   0.185  -0.006   0.002  -0.122  -0.005   0.001   0.030  -0.004  -0.012  -0.009  -0.006   0.006   0.000  -0.002
 -0.001   0.074  -0.014  -0.318  -0.000   0.018   0.204   0.000   0.012   0.041  -0.029  -0.053   0.032   0.002   0.007  -0.005
 -0.000   0.044   0.002  -0.012   0.182   0.002   0.005  -0.123  -0.008  -0.008   0.034  -0.016   0.004  -0.001  -0.002   0.006
  0.006  -0.041   0.014   0.015  -0.006  -0.004  -0.005   0.002  -0.003  -0.035   0.006   0.011  -0.039  -0.001  -0.008   0.001
 -0.001  -0.047   0.008  -0.002  -0.233  -0.004  -0.000   0.158   0.011   0.007   0.008   0.014   0.025   0.002   0.001   0.001
 -0.005   0.084  -0.329  -0.025   0.012   0.187   0.019  -0.006  -0.053   0.069  -0.029   0.013   0.049  -0.010   0.013  -0.005
 -0.001   0.026   0.002   0.010  -0.042  -0.002  -0.009   0.040   0.116  -0.121   0.002   0.097   0.003   0.024  -0.025   0.000
  0.003   0.013  -0.235   0.005  -0.001   0.140   0.006  -0.002  -0.035   0.005   0.014   0.010   0.007  -0.006  -0.000   0.002
  0.002  -0.084   0.020   0.402  -0.001  -0.021  -0.232   0.000  -0.013  -0.047   0.033   0.061  -0.037  -0.003  -0.008   0.006
  0.001  -0.050  -0.001   0.014  -0.232  -0.002  -0.005   0.140   0.011   0.009  -0.037   0.018  -0.005   0.001   0.002  -0.007
 -0.006   0.044  -0.016  -0.017   0.008   0.005   0.005  -0.002   0.003   0.038  -0.008  -0.012   0.044   0.001   0.008  -0.001
  0.000   0.054  -0.011   0.001   0.297   0.005   0.000  -0.180  -0.013  -0.008  -0.009  -0.017  -0.027  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -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   0.001  -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   0.947   0.786   9.612
    2        2.032   5.847   0.948   0.786   9.613
    3        2.032   5.847   0.946   0.785   9.609
    4        2.031   5.846   0.942   0.780   9.600
    5        2.030   5.845   0.933   0.775   9.583
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.942   0.780   9.600
    8        2.031   5.845   0.936   0.778   9.590
    9        2.073   5.815   0.736   1.178   9.802
   10        2.031   5.845   0.940   0.780   9.596
   11        2.030   5.844   0.928   0.773   9.574
   12        2.030   5.844   0.930   0.774   9.577
   13        2.031   5.846   0.940   0.779   9.595
   14        2.032   5.847   0.949   0.786   9.614
   15        2.032   5.847   0.948   0.786   9.612
   16        2.031   5.845   0.939   0.779   9.594
   17        2.073   5.814   0.738   1.177   9.802
   18        2.031   5.845   0.940   0.780   9.596
   19        2.032   5.847   0.950   0.785   9.614
   20        2.042   5.839   1.023   0.812   9.716
   21        2.042   5.840   1.025   0.813   9.719
   22        2.032   5.847   0.950   0.785   9.615
   23        2.032   5.847   0.949   0.784   9.611
   24        2.031   5.844   0.938   0.779   9.591
   25        2.032   5.847   0.949   0.784   9.612
   26        2.032   5.847   0.947   0.785   9.611
   27        2.030   5.844   0.930   0.774   9.578
   28        2.030   5.844   0.929   0.773   9.576
   29        2.032   5.847   0.950   0.784   9.613
   30        2.031   5.844   0.940   0.781   9.595
   31        2.032   5.847   0.948   0.783   9.611
   32        2.031   5.846   0.941   0.779   9.597
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.513   0.000   0.000   5.091
   35        1.578   3.509   0.000   0.000   5.086
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.080
   41        1.576   3.504   0.000   0.000   5.081
   42        1.578   3.516   0.000   0.000   5.094
   43        1.576   3.506   0.000   0.000   5.081
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.501   0.000   0.000   5.078
   46        1.577   3.513   0.000   0.000   5.091
   47        1.578   3.509   0.000   0.000   5.087
   48        1.576   3.504   0.000   0.000   5.080
   49        1.576   3.505   0.000   0.000   5.081
   50        1.577   3.502   0.000   0.000   5.079
   51        1.577   3.506   0.000   0.000   5.082
   52        1.576   3.503   0.000   0.000   5.079
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.516   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   3.507   0.000   0.000   5.083
   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.092
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.084
   63        1.578   3.515   0.000   0.000   5.092
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.507   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.082
   67        1.577   3.508   0.000   0.000   5.085
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.508   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.504   0.000   0.000   5.080
   74        1.578   3.509   0.000   0.000   5.087
   75        1.577   3.503   0.000   0.000   5.079
   76        1.577   3.508   0.000   0.000   5.086
   77        1.578   3.522   0.000   0.000   5.100
   78        1.577   3.507   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.496   0.000   0.000   5.071
   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   3.484   0.000   0.000   5.058
   84        1.578   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.504   0.000   0.000   5.081
   87        1.576   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.086
   89        1.576   3.505   0.000   0.000   5.081
   90        1.577   3.508   0.000   0.000   5.085
   91        1.576   3.503   0.000   0.000   5.079
   92        1.577   3.505   0.000   0.000   5.082
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.507   0.000   0.000   5.084
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.952  29.885  25.841 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.012
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.011   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.884   0.891
   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  -0.001  -0.001
   17        0.004   0.007  -0.019  -0.881  -0.890
   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  -0.000  -0.001  -0.001
   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   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000   0.000  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.004   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.004   0.000   0.000   0.004
   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   0.000   0.000   0.000   0.000
   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   0.000   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  -0.001   0.003   0.002

    CHARGE:  cpu time      0.0746: real time      0.0753
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.6016: real time     54.6342
    FORNL :  cpu time      0.6453: real time      0.6460
    STRESS:  cpu time      1.9649: real time      1.9662
    FORCOR:  cpu time      0.2724: real time      0.2725
    FORHAR:  cpu time      0.0245: real time      0.0245
    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  -18356.54043-18355.16158-18361.62362     9.40893     6.36540     6.07384
  Hartree  3585.17785  3587.14843  3585.79944    -4.73111     3.07559     2.64937
  E(xc)   -2770.20885 -2770.21192 -2770.21852     0.12745     0.01329     0.01373
  Local   -1462.21385 -1465.56169 -1457.13562    -2.67765    -9.35849    -8.74389
  n-local   724.67588   724.81393   724.85616    -1.52519    -0.21513    -0.20157
  augment  -572.52319  -572.53224  -572.89841    -1.54663    -0.04717    -0.01967
  Kinetic 15511.41778 15511.30370 15510.58725     1.29564     0.25219     0.13569
  Fock     -982.44809  -982.43629  -981.65145     1.82218    -0.11231    -0.10688
  -------------------------------------------------------------------------------------
  Total      37.50920    37.53445    37.88732     2.17363    -0.02662    -0.19938
  in kB      48.62773    48.66047    49.11795     2.81794    -0.03452    -0.25849
  external pressure =       48.80 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
 -----------------------------------------------------------------------------------------------
   -.122E+01 -.194E+02 -.167E+02   0.751E+00 0.198E+02 0.171E+02   0.355E+00 -.285E+00 -.341E+00   -.737E-03 -.281E-03 -.111E-02
   0.192E+02 0.268E+01 -.178E+02   -.196E+02 -.215E+01 0.182E+02   0.275E+00 -.374E+00 -.289E+00   0.121E-02 -.646E-03 -.818E-03
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 -----------------------------------------------------------------------------------------------
   0.151E+00 0.537E+00 0.510E+01   0.291E-12 0.174E-12 0.245E-12   -.137E+00 -.104E+01 -.297E+01   -.544E-03 0.243E-02 0.422E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36845      0.02898     -0.01479        -0.007165     -0.016696     -0.024001
      8.06200      2.72925     -0.02022        -0.004210      0.038229      0.024359
      8.06583      0.02883      2.66871        -0.000096     -0.027890      0.005390
      0.00867      0.04310     10.72511         0.016976     -0.041826      0.033324
      2.68709      2.71566     -0.01505         0.008932      0.002869      0.016794
      5.37816      5.40022     -0.01100        -0.000126      0.037075      0.033890
      8.05844      8.08709     -0.00097        -0.006497     -0.024676      0.010695
      2.68808      0.03628      2.66783        -0.036580     -0.024541     -0.040915
      5.43679      2.65407      2.59252        -0.042336      0.030492     -0.036160
      8.05468      5.40486      2.66612         0.000496      0.032605     -0.009074
      5.37483      0.03892      5.35224        -0.025327     -0.013019      0.009126
      8.04668      2.71531      5.34875         0.020947      0.096578     -0.004649
      8.05032      0.04920      8.03551         0.005113     -0.063795      0.040280
      0.00264      5.39872     -0.01128        -0.000822      0.025257      0.015325
      2.70087      8.08969     -0.00473        -0.013749     -0.036710     -0.009856
      0.01005      2.71233      2.66329         0.007074      0.026724     -0.016773
      2.63195      5.45502      2.60194         0.014882      0.020118     -0.026778
      5.38296      8.07746      2.66833        -0.014172     -0.057641     -0.000577
     -0.01286      0.01573      5.34787        -0.001429     -0.034436      0.006762
      2.58559      2.60983      5.43737        -0.004433      0.046012     -0.002816
      5.47627      5.50202      5.44191         0.016690      0.017798     -0.017083
      8.07472      8.10611      5.35085         0.045411     -0.035920     -0.002973
      2.69026      0.01416      8.06181         0.001030      0.010326     -0.007471
      5.37700      2.71279      8.01883        -0.026731      0.030675      0.043492
      8.07601      5.40644      8.06012        -0.000536      0.024927      0.000385
      0.00831      8.08871      2.67337        -0.044204     -0.021998      0.038707
      0.01500      5.40474      5.35641        -0.020068     -0.016951     -0.024782
      2.68901      8.07254      5.36141         0.004084     -0.031674     -0.021336
     -0.01309      2.72702      8.05527         0.011673      0.019537     -0.017240
      2.68431      5.40610      8.03182        -0.002623      0.011182     -0.015790
      5.37105      8.10167      8.06400         0.040237     -0.014598      0.012376
      0.01246      8.08450      8.04669        -0.006462     -0.006889     -0.010090
      9.39323      4.05669      4.00933        -0.001163     -0.029360      0.034590
      1.30163      6.78866      4.05049         0.005514      0.017932      0.023549
      1.33210      4.03258      6.73137        -0.007977     -0.018411      0.012290
      6.75496      6.78168      4.04082         0.020153      0.019438      0.000797
      9.39787      9.42293      4.00887         0.002685      0.014625      0.023222
      1.30950      1.33177      4.03514         0.015675     -0.021545      0.000070
      6.73968      4.09270      6.74219        -0.009810     -0.030613     -0.029834
      9.42213      6.74711      6.70029        -0.002322     -0.018683     -0.001958
      1.35045      9.39790      6.70206         0.013615      0.012101     -0.004871
      9.39622      4.07533      9.37502         0.010485     -0.038529     -0.004443
      1.35865      6.74263      9.35635        -0.011886     -0.010870     -0.002689
      1.27931      4.02502      1.28195         0.016504     -0.028999     -0.035180
      4.03131      9.41578      4.02296         0.009158      0.041724      0.018042
      6.76829      1.32301      4.03529        -0.012268     -0.003418      0.034642
      4.06054      6.75277      6.74267        -0.012814      0.046566      0.018115
      6.71561      9.45416      6.69625        -0.029811      0.020642     -0.015044
      9.36562      1.39043      6.68807         0.008780     -0.058251      0.007404
      4.03009      4.05436      9.28265         0.000867     -0.018262     -0.023387
      6.72134      6.74820      9.40026        -0.025645     -0.013120     -0.030997
      9.39464      9.44040      9.37328         0.009634     -0.001167     -0.001906
      1.34579      1.38411      9.38987         0.016780     -0.023285      0.018072
      6.77898      4.09248      1.28259        -0.002277     -0.021042     -0.025063
      9.38181      6.73657      1.33814         0.001060      0.010246     -0.002073
      1.35421      9.44661      1.33848         0.018153      0.019529      0.001893
      3.99797      1.34643      6.73092         0.030733      0.006900     -0.010566
      4.03094      9.41829      9.38707        -0.004921     -0.001748     -0.007158
      6.71074      1.38828      9.33696        -0.011580     -0.024367      0.017074
      4.07160      6.80497      1.28918         0.006451      0.014457     -0.026478
      6.71483      9.39569      1.33719         0.000997      0.057677     -0.010414
      9.42510      1.37925      1.32704        -0.043697      0.002707      0.018313
      3.99706      1.30634      1.27256         0.006830      0.007346      0.023712
      6.76508      1.32640      1.27058        -0.018035      0.013615      0.025612
      9.39455      4.06088      1.33324         0.021385     -0.040892      0.010694
      9.39993      1.37880      4.00917        -0.000737     -0.015911      0.019053
      1.35618      1.37541      1.34951        -0.011515      0.016732     -0.000474
      4.02754      4.05550      1.30276         0.025039     -0.009628     -0.032110
      6.71847      6.73131      1.35440        -0.020468      0.042368     -0.014388
      9.40259      9.42502      1.32333        -0.005999      0.005361      0.013549
      3.97761      1.48825      4.05688         0.031917     -0.013496      0.001229
      6.59496      4.11178      4.06231         0.016396     -0.025642      0.009200
      9.40016      6.73410      4.01771        -0.015479      0.004058      0.029019
      6.68199      1.40360      6.67665         0.018316      0.001134      0.008061
      9.39973      4.06492      6.68783        -0.003671      0.002559      0.040845
      9.39854      1.39150      9.37217        -0.018595     -0.033971      0.015788
      1.30888      6.79000      1.29085         0.003131     -0.019896     -0.013058
      4.03814      9.42001      1.34707        -0.017679      0.032179     -0.007463
      1.45297      4.00141      4.05822         0.038120     -0.001015      0.015920
      4.08552      6.62249      4.06779        -0.011063      0.003886      0.004204
      6.71213      9.42198      4.01449        -0.015376      0.015616      0.029815
      1.31169      1.34189      6.72480        -0.002383     -0.003713     -0.025751
      4.03663      4.04950      6.43385        -0.011304     -0.010342     -0.050549
      6.74837      6.77942      6.72882        -0.014204      0.027066     -0.008451
      9.40025      9.43069      6.69148        -0.012757      0.029539      0.023745
      4.03636      1.37344      9.36671         0.001215      0.003256      0.013505
      6.71055      4.06004      9.37887        -0.006297     -0.025742     -0.059515
      9.40049      6.75844      9.38660         0.024876     -0.027910     -0.022092
      1.35243      9.41637      4.02133         0.012231      0.057397      0.010347
      1.36846      6.71635      6.69737         0.002951      0.018578     -0.019561
      4.03391      9.41543      6.70410        -0.005898      0.014900     -0.006471
      1.34728      4.07153      9.37214         0.021581     -0.034536     -0.001883
      4.03132      6.73060      9.38230        -0.001330      0.023690     -0.030389
      6.71363      9.42920      9.38001         0.005716      0.027582      0.003232
      1.34601      9.43010      9.38652         0.016036     -0.008189     -0.003932
 -----------------------------------------------------------------------------------
    total drift:                               -0.007092     -0.506130     -0.021911


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.24876087 eV

  energy  without entropy=    -1021.24876087  energy(sigma->0) =    -1021.24876087

 d Force = 0.6556564E-02[ 0.162E-03, 0.130E-01]  d Energy = 0.6480678E-02 0.759E-04
 d Force = 0.1358730E+01[ 0.124E+01, 0.147E+01]  d Ewald  = 0.1358722E+01 0.719E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9835: real time      3.9853


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.006481  1 .order   -0.006557   -0.012952   -0.000162
  (g-gl).g = 0.111E-01      g.g   = 0.109E-01  gl.gl    = 0.191E-01
 g(Force)  = 0.109E-01   g(Stress)= 0.000E+00 ortho     =-0.196E-03
 gamma     =   0.58186
 trial     =   1.19997
 opt step  =   1.21570  (harmonic =   1.21513) maximal distance =0.00710495
 next E    = -1021.248762   (d E  =  -0.00648)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0743
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64501.81 KBytes
  max/ min on nodes  :       4810.75       3673.75

    ORTHCH:  cpu time      0.2135: real time      0.2135
     LOOP+:  cpu time    444.9510: real time    445.4375


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2665: real time      0.2665
    SETDIJ:  cpu time      3.7109: real time      3.7130
     EDDAV:  cpu time     26.1027: real time     26.1216
       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     30.1586: real time     30.1795

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.1761465E-04  (-0.1144198E-03)
 number of electron     762.0000029 magnetization       0.0000000
 augmentation part      -16.2529904 magnetization       0.0025480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.94113111
  -Hartree energ DENC   =    -10758.11371362
  -exchange      EXHF   =      2069.63243589
  -V(xc)+E(xc)   XCENC  =      1528.31005140
  PAW double counting   =     61011.52611006   -60403.63827060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13718232
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24874230 eV

  energy without entropy =    -1021.24874230  energy(sigma->0) =    -1021.24874230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2987
    SETDIJ:  cpu time      3.7160: real time      3.7175
     EDDAV:  cpu time     27.4518: real time     27.4715
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0776: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5261: real time     31.5676

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.1969844E-04  (-0.1001874E-04)
 number of electron     762.0000029 magnetization       0.0000000
 augmentation part      -16.2530205 magnetization       0.0025710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.94113111
  -Hartree energ DENC   =    -10758.11256278
  -exchange      EXHF   =      2069.63243867
  -V(xc)+E(xc)   XCENC  =      1528.31000700
  PAW double counting   =     61011.51751154   -60403.62959456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13838875
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24876200 eV

  energy without entropy =    -1021.24876200  energy(sigma->0) =    -1021.24876200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2945
    SETDIJ:  cpu time      3.7198: real time      3.7220
     EDDAV:  cpu time     27.0655: real time     27.0845
       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     31.1445: real time     31.1807

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.2164240E-05  (-0.1334424E-05)
 number of electron     762.0000029 magnetization       0.0000000
 augmentation part      -16.2530216 magnetization       0.0025951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.94113111
  -Hartree energ DENC   =    -10758.11195878
  -exchange      EXHF   =      2069.63259836
  -V(xc)+E(xc)   XCENC  =      1528.31001037
  PAW double counting   =     61011.51109045   -60403.62306807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13926338
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24876416 eV

  energy without entropy =    -1021.24876416  energy(sigma->0) =    -1021.24876416
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2955
    SETDIJ:  cpu time      3.7219: real time      3.7239
     EDDAV:  cpu time     25.2496: real time     25.2672
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.2531: real time     29.2878

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.4357839E-06  (-0.3809670E-06)
 number of electron     762.0000029 magnetization       0.0000000
 augmentation part      -16.2530216 magnetization       0.0025951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.94113111
  -Hartree energ DENC   =    -10758.11133172
  -exchange      EXHF   =      2069.63247053
  -V(xc)+E(xc)   XCENC  =      1528.30997930
  PAW double counting   =     61011.50699323   -60403.61889290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13980992
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24876460 eV

  energy without entropy =    -1021.24876460  energy(sigma->0) =    -1021.24876460
  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 -73.6024       2 -73.5971       3 -73.6211       4 -73.6567       5 -73.6622
       6 -73.6385       7 -73.6501       8 -73.6638       9 -69.8278      10 -73.6279
      11 -73.7576      12 -73.7443      13 -73.6958      14 -73.5866      15 -73.5928
      16 -73.6448      17 -69.8305      18 -73.6338      19 -73.6690      20 -73.5409
      21 -73.5188      22 -73.6562      23 -73.6801      24 -73.7154      25 -73.6712
      26 -73.6016      27 -73.7221      28 -73.7384      29 -73.6759      30 -73.6978
      31 -73.6785      32 -73.6768      33 -61.2787      34 -61.1682      35 -61.3255
      36 -61.2936      37 -61.3736      38 -61.3190      39 -61.3262      40 -61.2427
      41 -61.2596      42 -61.3792      43 -61.2049      44 -61.1340      45 -61.2948
      46 -61.1881      47 -61.3301      48 -61.2591      49 -61.2715      50 -61.2973
      51 -61.2565      52 -61.2095      53 -61.2713      54 -61.1322      55 -61.2088
      56 -61.2162      57 -61.3335      58 -61.3828      59 -61.2281      60 -61.1211
      61 -61.2293      62 -61.2337      63 -61.1436      64 -61.2968      65 -61.1680
      66 -61.2251      67 -61.2386      68 -61.0080      69 -61.2192      70 -61.2780
      71 -61.1691      72 -61.1484      73 -61.1919      74 -61.3552      75 -61.2442
      76 -61.3104      77 -61.2856      78 -61.1828      79 -61.1440      80 -61.1364
      81 -61.2220      82 -61.4880      83 -61.2532      84 -61.4812      85 -61.3211
      86 -61.2102      87 -61.2051      88 -61.2990      89 -61.2126      90 -61.3182
      91 -61.2575      92 -61.2185      93 -61.2044      94 -61.2917      95 -61.3012



 E-fermi :   7.9630     XC(G=0):  -9.3668     alpha+bet :-16.8580

 Fermi energy:         7.9629175430

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5310      1.00000
      2     -30.3917      1.00000
      3     -30.3900      1.00000
      4     -30.3795      1.00000
      5     -30.3762      1.00000
      6     -30.3708      1.00000
      7     -30.3433      1.00000
      8     -30.3237      1.00000
      9     -30.3163      1.00000
     10     -30.3139      1.00000
     11     -30.3112      1.00000
     12     -30.3023      1.00000
     13     -30.2987      1.00000
     14     -30.2849      1.00000
     15     -30.2817      1.00000
     16     -30.2775      1.00000
     17     -30.2699      1.00000
     18     -30.2647      1.00000
     19     -30.2578      1.00000
     20     -30.2549      1.00000
     21     -30.2477      1.00000
     22     -30.2263      1.00000
     23     -30.2177      1.00000
     24     -30.2144      1.00000
     25     -30.2079      1.00000
     26     -30.1952      1.00000
     27     -30.1851      1.00000
     28     -30.1832      1.00000
     29     -30.1725      1.00000
     30     -30.1619      1.00000
     31     -28.3512      1.00000
     32     -27.9197      1.00000
     33     -16.1053      1.00000
     34     -16.0434      1.00000
     35     -16.0396      1.00000
     36     -15.7737      1.00000
     37     -15.6949      1.00000
     38     -15.6847      1.00000
     39     -15.6799      1.00000
     40     -15.4117      1.00000
     41     -15.3122      1.00000
     42     -15.3032      1.00000
     43     -15.2811      1.00000
     44     -15.2800      1.00000
     45     -15.2587      1.00000
     46     -15.2425      1.00000
     47     -15.2367      1.00000
     48     -15.2151      1.00000
     49     -15.1810      1.00000
     50     -15.1708      1.00000
     51     -15.1664      1.00000
     52     -15.1620      1.00000
     53     -15.1550      1.00000
     54     -15.1484      1.00000
     55     -15.1446      1.00000
     56     -15.1412      1.00000
     57     -15.1373      1.00000
     58     -15.1315      1.00000
     59     -15.1157      1.00000
     60     -15.1034      1.00000
     61     -15.1013      1.00000
     62     -15.0951      1.00000
     63     -15.0750      1.00000
     64     -15.0193      1.00000
     65     -15.0114      1.00000
     66     -14.9230      1.00000
     67     -14.8947      1.00000
     68     -14.8674      1.00000
     69     -14.5865      1.00000
     70     -14.4447      1.00000
     71     -14.4419      1.00000
     72     -14.4297      1.00000
     73     -14.3787      1.00000
     74     -14.3450      1.00000
     75     -14.3422      1.00000
     76     -14.3201      1.00000
     77     -14.2685      1.00000
     78     -14.2623      1.00000
     79     -14.2501      1.00000
     80     -14.2275      1.00000
     81     -13.8400      1.00000
     82     -13.2824      1.00000
     83     -13.1834      1.00000
     84     -13.1724      1.00000
     85     -13.1570      1.00000
     86     -13.1540      1.00000
     87     -13.1168      1.00000
     88     -13.1155      1.00000
     89     -12.9943      1.00000
     90     -12.7791      1.00000
     91     -12.7751      1.00000
     92     -12.7660      1.00000
     93     -12.7379      1.00000
     94     -12.7337      1.00000
     95     -12.3361      1.00000
     96     -12.0697      1.00000
     97     -12.0648      1.00000
     98     -12.0445      1.00000
     99     -12.0382      1.00000
    100     -12.0340      1.00000
    101     -12.0318      1.00000
    102     -12.0012      1.00000
    103     -11.9791      1.00000
    104     -11.9693      1.00000
    105     -11.9489      1.00000
    106     -11.8958      1.00000
    107     -11.8746      1.00000
    108     -11.7081      1.00000
    109     -11.6988      1.00000
    110     -11.6979      1.00000
    111     -11.6893      1.00000
    112     -11.6780      1.00000
    113     -11.6725      1.00000
    114     -11.6632      1.00000
    115     -11.6616      1.00000
    116     -11.6603      1.00000
    117     -11.6491      1.00000
    118     -11.6370      1.00000
    119     -11.6282      1.00000
    120     -11.6229      1.00000
    121     -11.6154      1.00000
    122     -11.6139      1.00000
    123     -11.6084      1.00000
    124     -11.6040      1.00000
    125     -11.6015      1.00000
    126     -11.5979      1.00000
    127     -11.5907      1.00000
    128     -11.5901      1.00000
    129     -11.5872      1.00000
    130     -11.5836      1.00000
    131     -11.5801      1.00000
    132     -11.5649      1.00000
    133     -11.5607      1.00000
    134     -11.3993      1.00000
    135     -11.3823      1.00000
    136     -11.3469      1.00000
    137     -11.3277      1.00000
    138     -11.0466      1.00000
    139     -11.0001      1.00000
    140     -10.9307      1.00000
    141     -10.9281      1.00000
    142     -10.6842      1.00000
    143     -10.3802      1.00000
    144     -10.0808      1.00000
    145     -10.0768      1.00000
    146     -10.0527      1.00000
    147     -10.0296      1.00000
    148     -10.0158      1.00000
    149      -9.9803      1.00000
    150      -9.9608      1.00000
    151      -9.9366      1.00000
    152      -9.9330      1.00000
    153      -9.9124      1.00000
    154      -9.8480      1.00000
    155      -9.6446      1.00000
    156      -9.6045      1.00000
    157      -9.5731      1.00000
    158      -9.5605      1.00000
    159      -9.5586      1.00000
    160      -9.5184      1.00000
    161      -9.5101      1.00000
    162      -9.4996      1.00000
    163      -9.4951      1.00000
    164      -9.4486      1.00000
    165      -9.4360      1.00000
    166      -9.4269      1.00000
    167      -9.4228      1.00000
    168      -9.3714      1.00000
    169      -9.3701      1.00000
    170      -9.3511      1.00000
    171      -9.2914      1.00000
    172      -9.2884      1.00000
    173      -9.2818      1.00000
    174      -9.2498      1.00000
    175      -9.2419      1.00000
    176      -9.2316      1.00000
    177      -9.2106      1.00000
    178      -9.1639      1.00000
    179      -9.0263      1.00000
    180      -9.0179      1.00000
    181      -9.0077      1.00000
    182      -8.8703      1.00000
    183      -8.8660      1.00000
    184      -8.7884      1.00000
    185      -8.6081      1.00000
    186      -8.4262      1.00000
    187      -8.4098      1.00000
    188      -8.4047      1.00000
    189      -7.7798      1.00000
    190      -7.6749      1.00000
    191      -7.6654      1.00000
    192       0.2618      1.00000
    193       0.2629      1.00000
    194       0.2669      1.00000
    195       0.2694      1.00000
    196       0.2754      1.00000
    197       0.2863      1.00000
    198       1.1736      1.00000
    199       1.1877      1.00000
    200       1.1915      1.00000
    201       1.1983      1.00000
    202       1.2185      1.00000
    203       1.2484      1.00000
    204       1.2519      1.00000
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    206       1.2623      1.00000
    207       1.2625      1.00000
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    210       1.3265      1.00000
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    213       1.3446      1.00000
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    215       1.3571      1.00000
    216       1.3734      1.00000
    217       1.3766      1.00000
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    219       1.4052      1.00000
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    222       1.4643      1.00000
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    333       3.8000      1.00000
    334       3.8034      1.00000
    335       3.8423      1.00000
    336       3.8474      1.00000
    337       3.8525      1.00000
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    340       3.8810      1.00000
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    355       4.1051      1.00000
    356       4.1112      1.00000
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    358       4.3634      1.00000
    359       4.3938      1.00000
    360       4.4050      1.00000
    361       4.4062      1.00000
    362       4.4217      1.00000
    363       4.4428      1.00000
    364       4.4509      1.00000
    365       4.4630      1.00000
    366       4.4690      1.00000
    367       4.4708      1.00000
    368       4.4835      1.00000
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    381       7.7144      1.00000
    382       8.4627      0.00000
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    387       8.5624      0.00000
    388       8.5633      0.00000
    389       8.5693      0.00000
    390       8.5702      0.00000
    391       8.5860      0.00000
    392       8.6197      0.00000
    393       8.6284      0.00000
    394       8.6373      0.00000
    395       8.6420      0.00000
    396       8.6429      0.00000
    397       8.6466      0.00000
    398       8.6519      0.00000
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    400       8.6540      0.00000
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    464       8.9856      0.00000
 Fermi energy:         7.9629600162

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5309      1.00000
      2     -30.3915      1.00000
      3     -30.3899      1.00000
      4     -30.3794      1.00000
      5     -30.3763      1.00000
      6     -30.3706      1.00000
      7     -30.3432      1.00000
      8     -30.3235      1.00000
      9     -30.3162      1.00000
     10     -30.3139      1.00000
     11     -30.3114      1.00000
     12     -30.3024      1.00000
     13     -30.2989      1.00000
     14     -30.2845      1.00000
     15     -30.2818      1.00000
     16     -30.2772      1.00000
     17     -30.2688      1.00000
     18     -30.2641      1.00000
     19     -30.2586      1.00000
     20     -30.2550      1.00000
     21     -30.2485      1.00000
     22     -30.2264      1.00000
     23     -30.2180      1.00000
     24     -30.2146      1.00000
     25     -30.2080      1.00000
     26     -30.1932      1.00000
     27     -30.1853      1.00000
     28     -30.1827      1.00000
     29     -30.1744      1.00000
     30     -30.1629      1.00000
     31     -28.3471      1.00000
     32     -27.9232      1.00000
     33     -16.1053      1.00000
     34     -16.0433      1.00000
     35     -16.0396      1.00000
     36     -15.7737      1.00000
     37     -15.6949      1.00000
     38     -15.6847      1.00000
     39     -15.6799      1.00000
     40     -15.4118      1.00000
     41     -15.3121      1.00000
     42     -15.3032      1.00000
     43     -15.2811      1.00000
     44     -15.2800      1.00000
     45     -15.2586      1.00000
     46     -15.2427      1.00000
     47     -15.2367      1.00000
     48     -15.2151      1.00000
     49     -15.1810      1.00000
     50     -15.1706      1.00000
     51     -15.1664      1.00000
     52     -15.1620      1.00000
     53     -15.1550      1.00000
     54     -15.1485      1.00000
     55     -15.1442      1.00000
     56     -15.1414      1.00000
     57     -15.1371      1.00000
     58     -15.1313      1.00000
     59     -15.1157      1.00000
     60     -15.1035      1.00000
     61     -15.1017      1.00000
     62     -15.0952      1.00000
     63     -15.0748      1.00000
     64     -15.0192      1.00000
     65     -15.0115      1.00000
     66     -14.9221      1.00000
     67     -14.8955      1.00000
     68     -14.8675      1.00000
     69     -14.5866      1.00000
     70     -14.4445      1.00000
     71     -14.4420      1.00000
     72     -14.4298      1.00000
     73     -14.3790      1.00000
     74     -14.3449      1.00000
     75     -14.3420      1.00000
     76     -14.3201      1.00000
     77     -14.2676      1.00000
     78     -14.2617      1.00000
     79     -14.2521      1.00000
     80     -14.2276      1.00000
     81     -13.8402      1.00000
     82     -13.2824      1.00000
     83     -13.1833      1.00000
     84     -13.1725      1.00000
     85     -13.1569      1.00000
     86     -13.1541      1.00000
     87     -13.1169      1.00000
     88     -13.1155      1.00000
     89     -12.9944      1.00000
     90     -12.7790      1.00000
     91     -12.7748      1.00000
     92     -12.7663      1.00000
     93     -12.7380      1.00000
     94     -12.7337      1.00000
     95     -12.3360      1.00000
     96     -12.0697      1.00000
     97     -12.0648      1.00000
     98     -12.0435      1.00000
     99     -12.0373      1.00000
    100     -12.0353      1.00000
    101     -12.0322      1.00000
    102     -12.0012      1.00000
    103     -11.9792      1.00000
    104     -11.9688      1.00000
    105     -11.9488      1.00000
    106     -11.8962      1.00000
    107     -11.8745      1.00000
    108     -11.7081      1.00000
    109     -11.6989      1.00000
    110     -11.6980      1.00000
    111     -11.6891      1.00000
    112     -11.6776      1.00000
    113     -11.6725      1.00000
    114     -11.6636      1.00000
    115     -11.6617      1.00000
    116     -11.6602      1.00000
    117     -11.6490      1.00000
    118     -11.6371      1.00000
    119     -11.6280      1.00000
    120     -11.6229      1.00000
    121     -11.6153      1.00000
    122     -11.6137      1.00000
    123     -11.6074      1.00000
    124     -11.6039      1.00000
    125     -11.6011      1.00000
    126     -11.5976      1.00000
    127     -11.5916      1.00000
    128     -11.5904      1.00000
    129     -11.5874      1.00000
    130     -11.5837      1.00000
    131     -11.5805      1.00000
    132     -11.5648      1.00000
    133     -11.5608      1.00000
    134     -11.3991      1.00000
    135     -11.3828      1.00000
    136     -11.3493      1.00000
    137     -11.3246      1.00000
    138     -11.0446      1.00000
    139     -10.9976      1.00000
    140     -10.9353      1.00000
    141     -10.9270      1.00000
    142     -10.6853      1.00000
    143     -10.3804      1.00000
    144     -10.0808      1.00000
    145     -10.0768      1.00000
    146     -10.0527      1.00000
    147     -10.0295      1.00000
    148     -10.0158      1.00000
    149      -9.9808      1.00000
    150      -9.9606      1.00000
    151      -9.9372      1.00000
    152      -9.9365      1.00000
    153      -9.9076      1.00000
    154      -9.8467      1.00000
    155      -9.6467      1.00000
    156      -9.6048      1.00000
    157      -9.5726      1.00000
    158      -9.5620      1.00000
    159      -9.5582      1.00000
    160      -9.5181      1.00000
    161      -9.5100      1.00000
    162      -9.4995      1.00000
    163      -9.4955      1.00000
    164      -9.4474      1.00000
    165      -9.4359      1.00000
    166      -9.4270      1.00000
    167      -9.4243      1.00000
    168      -9.3710      1.00000
    169      -9.3700      1.00000
    170      -9.3511      1.00000
    171      -9.2929      1.00000
    172      -9.2868      1.00000
    173      -9.2815      1.00000
    174      -9.2496      1.00000
    175      -9.2418      1.00000
    176      -9.2311      1.00000
    177      -9.2103      1.00000
    178      -9.1638      1.00000
    179      -9.0223      1.00000
    180      -9.0138      1.00000
    181      -9.0094      1.00000
    182      -8.8713      1.00000
    183      -8.8674      1.00000
    184      -8.7870      1.00000
    185      -8.6108      1.00000
    186      -8.4274      1.00000
    187      -8.4116      1.00000
    188      -8.4044      1.00000
    189      -7.7808      1.00000
    190      -7.6751      1.00000
    191      -7.6658      1.00000
    192       0.2617      1.00000
    193       0.2628      1.00000
    194       0.2669      1.00000
    195       0.2695      1.00000
    196       0.2755      1.00000
    197       0.2863      1.00000
    198       1.1736      1.00000
    199       1.1880      1.00000
    200       1.1912      1.00000
    201       1.1984      1.00000
    202       1.2184      1.00000
    203       1.2483      1.00000
    204       1.2521      1.00000
    205       1.2559      1.00000
    206       1.2620      1.00000
    207       1.2625      1.00000
    208       1.2893      1.00000
    209       1.3230      1.00000
    210       1.3265      1.00000
    211       1.3336      1.00000
    212       1.3425      1.00000
    213       1.3444      1.00000
    214       1.3509      1.00000
    215       1.3572      1.00000
    216       1.3734      1.00000
    217       1.3766      1.00000
    218       1.3875      1.00000
    219       1.4048      1.00000
    220       1.4270      1.00000
    221       1.4626      1.00000
    222       1.4648      1.00000
    223       1.4663      1.00000
    224       1.5873      1.00000
    225       1.5946      1.00000
    226       1.5998      1.00000
    227       1.6261      1.00000
    228       1.6332      1.00000
    229       1.6381      1.00000
    230       1.6407      1.00000
    231       1.6503      1.00000
    232       1.6745      1.00000
    233       1.6774      1.00000
    234       1.6831      1.00000
    235       1.6844      1.00000
    236       1.6953      1.00000
    237       1.6965      1.00000
    238       1.7181      1.00000
    239       1.7189      1.00000
    240       1.7264      1.00000
    241       1.7294      1.00000
    242       1.7448      1.00000
    243       1.7499      1.00000
    244       1.7926      1.00000
    245       1.8138      1.00000
    246       1.8159      1.00000
    247       1.8632      1.00000
    248       1.8722      1.00000
    249       1.8966      1.00000
    250       1.9129      1.00000
    251       1.9817      1.00000
    252       1.9863      1.00000
    253       2.0124      1.00000
    254       2.0153      1.00000
    255       2.0320      1.00000
    256       2.0427      1.00000
    257       2.0980      1.00000
    258       2.1073      1.00000
    259       2.1306      1.00000
    260       2.1518      1.00000
    261       2.1874      1.00000
    262       2.1912      1.00000
    263       2.2443      1.00000
    264       2.2513      1.00000
    265       2.2532      1.00000
    266       2.4900      1.00000
    267       2.4987      1.00000
    268       2.5059      1.00000
    269       2.5135      1.00000
    270       2.5154      1.00000
    271       2.5205      1.00000
    272       2.5409      1.00000
    273       2.5510      1.00000
    274       2.5681      1.00000
    275       2.6661      1.00000
    276       2.6839      1.00000
    277       2.6956      1.00000
    278       2.8868      1.00000
    279       2.9680      1.00000
    280       2.9732      1.00000
    281       2.9766      1.00000
    282       3.0033      1.00000
    283       3.0196      1.00000
    284       3.0355      1.00000
    285       3.0463      1.00000
    286       3.0739      1.00000
    287       3.0859      1.00000
    288       3.1122      1.00000
    289       3.1358      1.00000
    290       3.1373      1.00000
    291       3.1630      1.00000
    292       3.1836      1.00000
    293       3.1996      1.00000
    294       3.2015      1.00000
    295       3.2216      1.00000
    296       3.2351      1.00000
    297       3.2403      1.00000
    298       3.2739      1.00000
    299       3.2813      1.00000
    300       3.2827      1.00000
    301       3.3004      1.00000
    302       3.3052      1.00000
    303       3.3104      1.00000
    304       3.3242      1.00000
    305       3.3297      1.00000
    306       3.3351      1.00000
    307       3.3399      1.00000
    308       3.3613      1.00000
    309       3.3659      1.00000
    310       3.3796      1.00000
    311       3.3819      1.00000
    312       3.3949      1.00000
    313       3.4500      1.00000
    314       3.4525      1.00000
    315       3.4601      1.00000
    316       3.4616      1.00000
    317       3.4749      1.00000
    318       3.5226      1.00000
    319       3.5259      1.00000
    320       3.5332      1.00000
    321       3.5546      1.00000
    322       3.5798      1.00000
    323       3.6056      1.00000
    324       3.6118      1.00000
    325       3.6240      1.00000
    326       3.6296      1.00000
    327       3.6694      1.00000
    328       3.7140      1.00000
    329       3.7214      1.00000
    330       3.7375      1.00000
    331       3.7484      1.00000
    332       3.7878      1.00000
    333       3.8003      1.00000
    334       3.8035      1.00000
    335       3.8422      1.00000
    336       3.8493      1.00000
    337       3.8508      1.00000
    338       3.8714      1.00000
    339       3.8790      1.00000
    340       3.8810      1.00000
    341       3.8858      1.00000
    342       3.9047      1.00000
    343       3.9069      1.00000
    344       3.9105      1.00000
    345       3.9116      1.00000
    346       3.9164      1.00000
    347       3.9325      1.00000
    348       3.9442      1.00000
    349       3.9501      1.00000
    350       3.9837      1.00000
    351       4.0019      1.00000
    352       4.0069      1.00000
    353       4.0162      1.00000
    354       4.0964      1.00000
    355       4.1051      1.00000
    356       4.1114      1.00000
    357       4.3176      1.00000
    358       4.3634      1.00000
    359       4.3937      1.00000
    360       4.4050      1.00000
    361       4.4062      1.00000
    362       4.4218      1.00000
    363       4.4427      1.00000
    364       4.4499      1.00000
    365       4.4632      1.00000
    366       4.4701      1.00000
    367       4.4709      1.00000
    368       4.4836      1.00000
    369       4.6451      1.00000
    370       4.6459      1.00000
    371       4.6548      1.00000
    372       4.7067      1.00000
    373       4.7261      1.00000
    374       4.7273      1.00000
    375       4.7310      1.00000
    376       4.7422      1.00000
    377       4.7639      1.00000
    378       4.7781      1.00000
    379       4.7798      1.00000
    380       4.7933      1.00000
    381       7.7210      1.00000
    382       8.4631      0.00000
    383       8.4659      0.00000
    384       8.4811      0.00000
    385       8.4929      0.00000
    386       8.5499      0.00000
    387       8.5637      0.00000
    388       8.5640      0.00000
    389       8.5693      0.00000
    390       8.5707      0.00000
    391       8.5858      0.00000
    392       8.6197      0.00000
    393       8.6286      0.00000
    394       8.6382      0.00000
    395       8.6419      0.00000
    396       8.6431      0.00000
    397       8.6489      0.00000
    398       8.6504      0.00000
    399       8.6533      0.00000
    400       8.6549      0.00000
    401       8.6559      0.00000
    402       8.6593      0.00000
    403       8.6745      0.00000
    404       8.6764      0.00000
    405       8.6790      0.00000
    406       8.6859      0.00000
    407       8.6941      0.00000
    408       8.7029      0.00000
    409       8.7113      0.00000
    410       8.7133      0.00000
    411       8.7366      0.00000
    412       8.7443      0.00000
    413       8.7533      0.00000
    414       8.7619      0.00000
    415       8.7680      0.00000
    416       8.7694      0.00000
    417       8.7717      0.00000
    418       8.7729      0.00000
    419       8.7756      0.00000
    420       8.7764      0.00000
    421       8.7815      0.00000
    422       8.7820      0.00000
    423       8.7831      0.00000
    424       8.7842      0.00000
    425       8.7878      0.00000
    426       8.7887      0.00000
    427       8.7908      0.00000
    428       8.7918      0.00000
    429       8.7937      0.00000
    430       8.8015      0.00000
    431       8.8070      0.00000
    432       8.8115      0.00000
    433       8.8190      0.00000
    434       8.8233      0.00000
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    436       8.8315      0.00000
    437       8.8394      0.00000
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    440       8.8564      0.00000
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    446       8.8852      0.00000
    447       8.8869      0.00000
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    454       8.9497      0.00000
    455       8.9513      0.00000
    456       8.9583      0.00000
    457       8.9598      0.00000
    458       8.9648      0.00000
    459       8.9702      0.00000
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    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
 21.751 -16.325  -0.009  -0.011   0.012   0.006   0.007  -0.008
-16.325   8.071   0.004   0.005  -0.006  -0.003  -0.004   0.005
 -0.009   0.004  10.585   0.005  -0.002  -5.313  -0.004   0.002
 -0.011   0.005   0.005  10.586  -0.001  -0.004  -5.314   0.002
  0.012  -0.006  -0.002  -0.001  10.586   0.002   0.002  -5.316
  0.006  -0.003  -5.313  -0.004   0.002  14.045   0.003  -0.002
  0.007  -0.004  -0.004  -5.314   0.002   0.003  14.045  -0.002
 -0.008   0.005   0.002   0.002  -5.316  -0.002  -0.002  14.047
 -0.001   0.000   0.004   0.000  -0.003  -0.002  -0.000   0.001
  0.003  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000   0.000   0.002  -0.004  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.004  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.006   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000  -0.000  -0.003   0.007   0.004   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.007   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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   0.002   0.001  -0.001  -0.002  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -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
 21.746 -16.321  -0.009  -0.011   0.012   0.006   0.007  -0.008
-16.321   8.068   0.004   0.005  -0.006  -0.003  -0.004   0.005
 -0.009   0.004  10.582   0.004  -0.002  -5.311  -0.003   0.002
 -0.011   0.005   0.004  10.582  -0.001  -0.003  -5.311   0.002
  0.012  -0.006  -0.002  -0.001  10.582   0.002   0.002  -5.313
  0.006  -0.003  -5.311  -0.003   0.002  14.043   0.003  -0.002
  0.007  -0.004  -0.003  -5.311   0.002   0.003  14.043  -0.002
 -0.008   0.005   0.002   0.002  -5.313  -0.002  -0.002  14.045
 -0.001   0.000   0.004   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.002  -0.004  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.004  -0.003  -0.000  -0.002   0.002
  0.000   0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.005   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.007   0.004   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.007   0.003   0.000   0.004
 -0.000   0.001   0.013   0.001  -0.000  -0.004  -0.001  -0.000
 -0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.001   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.941  -0.007  -0.009   0.011   0.002   0.003  -0.004  -0.013   0.034  -0.002  -0.007   0.006  -0.002   0.007  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.001   0.000   0.006  -0.003   0.002  -0.001  -0.003  -0.000   0.000  -0.000
 -0.001  -0.009   0.001   2.059   0.000  -0.001  -0.082   0.000  -0.001  -0.002   0.001   0.007  -0.003  -0.000   0.000   0.000
  0.001   0.011  -0.000   0.000   2.061   0.000   0.000  -0.083  -0.007  -0.002  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003   0.002  -0.001   0.001   0.001  -0.001   0.000  -0.000
 -0.000   0.003  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.001   0.002  -0.001  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.004   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.001   0.000   0.004  -0.001   0.001   0.000  -0.000
  0.000  -0.013   0.006  -0.001  -0.007  -0.003   0.001   0.003   0.768  -0.004   0.002   0.041  -0.002   0.151  -0.000   0.000
  0.000   0.034  -0.003  -0.002  -0.002   0.002   0.002   0.001  -0.004   0.762  -0.006  -0.011   0.007  -0.000   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.001   0.000   0.002  -0.006   0.265  -0.003  -0.003   0.000  -0.001   0.047
  0.000  -0.007  -0.001   0.007  -0.008   0.001  -0.003   0.004   0.041  -0.011  -0.003   0.769  -0.002   0.009  -0.002  -0.001
 -0.001   0.006  -0.003  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.007  -0.003  -0.002   0.268  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.001   0.151  -0.000   0.000   0.009  -0.000   0.031  -0.000   0.000
  0.001   0.007   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.149  -0.001  -0.002   0.001  -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   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.009  -0.002  -0.001   0.151  -0.000   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.074   0.262   0.019  -0.009  -0.165  -0.017   0.005   0.046  -0.061   0.025  -0.013  -0.042   0.009  -0.012   0.005
  0.001  -0.024  -0.001  -0.007   0.031   0.001   0.007  -0.036  -0.104   0.109  -0.001  -0.088  -0.004  -0.022   0.022  -0.000
 -0.003  -0.010   0.185  -0.006   0.002  -0.122  -0.005   0.001   0.030  -0.004  -0.012  -0.009  -0.006   0.006   0.000  -0.002
 -0.001   0.074  -0.014  -0.318   0.000   0.018   0.204   0.000   0.012   0.041  -0.029  -0.053   0.032   0.002   0.007  -0.005
 -0.000   0.044   0.002  -0.012   0.182   0.002   0.005  -0.123  -0.008  -0.008   0.034  -0.016   0.004  -0.001  -0.002   0.006
  0.006  -0.041   0.014   0.015  -0.006  -0.004  -0.005   0.002  -0.003  -0.035   0.006   0.011  -0.039  -0.001  -0.008   0.001
 -0.001  -0.047   0.008  -0.002  -0.233  -0.004   0.000   0.158   0.011   0.007   0.008   0.014   0.025   0.002   0.001   0.001
 -0.005   0.084  -0.329  -0.025   0.012   0.187   0.019  -0.006  -0.053   0.069  -0.029   0.013   0.049  -0.010   0.013  -0.005
 -0.001   0.026   0.002   0.010  -0.042  -0.002  -0.009   0.040   0.116  -0.121   0.002   0.097   0.003   0.024  -0.025   0.000
  0.003   0.013  -0.235   0.005  -0.001   0.140   0.006  -0.002  -0.035   0.005   0.014   0.010   0.007  -0.006  -0.000   0.002
  0.002  -0.084   0.020   0.402  -0.001  -0.021  -0.232   0.000  -0.013  -0.047   0.033   0.061  -0.037  -0.003  -0.008   0.006
  0.001  -0.050  -0.001   0.014  -0.232  -0.002  -0.005   0.140   0.011   0.009  -0.037   0.018  -0.005   0.001   0.002  -0.007
 -0.006   0.044  -0.016  -0.017   0.008   0.005   0.005  -0.002   0.003   0.038  -0.008  -0.012   0.044   0.001   0.008  -0.001
  0.000   0.054  -0.011   0.001   0.297   0.005   0.000  -0.180  -0.013  -0.008  -0.009  -0.017  -0.027  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -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   0.001  -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   0.947   0.786   9.612
    2        2.032   5.847   0.948   0.786   9.613
    3        2.032   5.847   0.946   0.785   9.609
    4        2.031   5.846   0.942   0.780   9.600
    5        2.030   5.845   0.933   0.775   9.583
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.942   0.780   9.600
    8        2.031   5.845   0.936   0.778   9.590
    9        2.073   5.815   0.736   1.178   9.802
   10        2.031   5.845   0.940   0.780   9.596
   11        2.030   5.844   0.928   0.773   9.574
   12        2.030   5.844   0.930   0.774   9.577
   13        2.031   5.846   0.940   0.779   9.595
   14        2.032   5.847   0.949   0.786   9.614
   15        2.032   5.847   0.948   0.786   9.612
   16        2.031   5.845   0.939   0.779   9.594
   17        2.073   5.814   0.738   1.177   9.802
   18        2.031   5.845   0.940   0.780   9.596
   19        2.032   5.847   0.950   0.785   9.614
   20        2.042   5.839   1.023   0.812   9.716
   21        2.042   5.840   1.025   0.813   9.719
   22        2.032   5.847   0.950   0.785   9.615
   23        2.032   5.847   0.949   0.784   9.611
   24        2.031   5.844   0.938   0.779   9.591
   25        2.032   5.847   0.949   0.784   9.612
   26        2.032   5.847   0.947   0.785   9.611
   27        2.030   5.844   0.930   0.774   9.578
   28        2.030   5.844   0.929   0.773   9.576
   29        2.032   5.847   0.950   0.784   9.613
   30        2.031   5.844   0.940   0.781   9.595
   31        2.032   5.847   0.948   0.783   9.611
   32        2.031   5.846   0.941   0.779   9.597
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.513   0.000   0.000   5.091
   35        1.578   3.509   0.000   0.000   5.086
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.080
   41        1.576   3.504   0.000   0.000   5.081
   42        1.578   3.516   0.000   0.000   5.094
   43        1.576   3.506   0.000   0.000   5.081
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.513   0.000   0.000   5.091
   47        1.578   3.509   0.000   0.000   5.087
   48        1.576   3.504   0.000   0.000   5.080
   49        1.576   3.505   0.000   0.000   5.081
   50        1.577   3.502   0.000   0.000   5.079
   51        1.577   3.506   0.000   0.000   5.082
   52        1.576   3.503   0.000   0.000   5.079
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.516   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   3.507   0.000   0.000   5.083
   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.092
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.084
   63        1.578   3.515   0.000   0.000   5.092
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.507   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.082
   67        1.577   3.508   0.000   0.000   5.085
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.508   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.504   0.000   0.000   5.080
   74        1.578   3.509   0.000   0.000   5.087
   75        1.577   3.503   0.000   0.000   5.079
   76        1.577   3.508   0.000   0.000   5.086
   77        1.578   3.522   0.000   0.000   5.100
   78        1.577   3.507   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.496   0.000   0.000   5.071
   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   3.484   0.000   0.000   5.058
   84        1.578   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.504   0.000   0.000   5.081
   87        1.576   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.086
   89        1.576   3.505   0.000   0.000   5.081
   90        1.577   3.508   0.000   0.000   5.085
   91        1.576   3.503   0.000   0.000   5.079
   92        1.577   3.505   0.000   0.000   5.082
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.507   0.000   0.000   5.084
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.952  29.885  25.841 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.012
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.011   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.884   0.891
   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  -0.001  -0.001
   17        0.004   0.007  -0.019  -0.881  -0.889
   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  -0.000  -0.001  -0.001
   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   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25        0.000   0.000  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.004   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.004   0.000   0.000   0.004
   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   0.000   0.000   0.000   0.000
   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   0.000   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  -0.001   0.003   0.002

    CHARGE:  cpu time      0.0745: real time      0.0745
    FORLOC:  cpu time      0.0147: real time      0.0147
    FORHF :  cpu time     54.6844: real time     54.7185
    FORNL :  cpu time      0.6511: real time      0.6524
    STRESS:  cpu time      1.9611: real time      1.9620
    FORCOR:  cpu time      0.2803: real time      0.2816
    FORHAR:  cpu time      0.0280: real time      0.0280
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0019: real time      0.0020

  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  -18356.56511-18355.18040-18361.59640     9.45650     6.37704     6.07452
  Hartree  3585.15823  3587.13876  3585.81142    -4.71132     3.08029     2.65227
  E(xc)   -2770.20873 -2770.21180 -2770.21835     0.12757     0.01334     0.01368
  Local   -1462.17158 -1465.53505 -1457.17655    -2.74453    -9.37383    -8.74941
  n-local   724.67797   724.81188   724.85983    -1.52673    -0.21540    -0.19859
  augment  -572.52409  -572.53334  -572.89942    -1.54744    -0.04809    -0.01814
  Kinetic 15511.41819 15511.30396 15510.58705     1.29639     0.25103     0.13813
  Fock     -982.44863  -982.43605  -981.65222     1.82247    -0.11114    -0.10998
  -------------------------------------------------------------------------------------
  Total      37.50836    37.53006    37.88745     2.17291    -0.02676    -0.19750
  in kB      48.62665    48.65478    49.11811     2.81701    -0.03469    -0.25604
  external pressure =       48.80 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
 -----------------------------------------------------------------------------------------------
   -.121E+01 -.194E+02 -.167E+02   0.740E+00 0.197E+02 0.171E+02   0.355E+00 -.286E+00 -.342E+00   -.699E-03 -.900E-03 -.124E-02
   0.192E+02 0.265E+01 -.178E+02   -.196E+02 -.213E+01 0.182E+02   0.275E+00 -.373E+00 -.290E+00   0.103E-02 0.129E-02 -.710E-03
   0.199E+02 -.191E+02 -.139E+01   -.202E+02 0.193E+02 0.169E+01   0.201E+00 -.232E+00 -.226E+00   0.140E-02 -.186E-02 -.605E-03
   -.540E+01 -.418E+01 -.297E+01   0.538E+01 0.416E+01 0.319E+01   0.305E-01 -.122E-01 -.147E+00   0.131E-02 -.128E-02 -.103E-02
   -.384E+02 -.380E+02 -.416E+02   0.382E+02 0.378E+02 0.421E+02   0.125E+00 0.150E+00 -.362E+00   0.651E-04 -.273E-03 -.378E-03
   0.400E+02 0.380E+02 -.423E+02   -.398E+02 -.378E+02 0.427E+02   -.186E+00 -.141E+00 -.301E+00   -.178E-03 0.144E-03 0.171E-02
   0.536E+01 0.351E+01 -.351E+01   -.536E+01 -.353E+01 0.368E+01   -.602E-02 -.113E-02 -.129E+00   0.224E-02 0.132E-03 0.357E-03
   -.426E+02 -.427E+02 -.403E+02   0.422E+02 0.425E+02 0.393E+02   0.238E+00 0.135E+00 0.720E+00   -.131E-02 -.213E-02 -.127E-02
   0.116E+03 -.113E+03 -.115E+03   -.116E+03 0.113E+03 0.115E+03   -.236E+00 0.180E+00 0.293E+00   -.742E-03 -.418E-04 -.139E-02
   0.437E+02 0.414E+02 -.416E+02   -.435E+02 -.410E+02 0.406E+02   -.197E+00 -.250E+00 0.731E+00   0.463E-03 0.211E-02 -.842E-03
   0.393E+02 -.450E+02 0.398E+02   -.386E+02 0.447E+02 -.397E+02   -.595E+00 0.249E+00 -.117E+00   0.440E-03 -.439E-03 0.967E-03
   0.471E+02 -.395E+02 0.389E+02   -.467E+02 0.388E+02 -.388E+02   -.289E+00 0.617E+00 -.897E-01   -.883E-03 -.179E-03 0.244E-03
   0.546E+01 -.433E+01 0.684E+01   -.548E+01 0.428E+01 -.658E+01   0.172E-01 -.985E-02 -.171E+00   0.112E-02 -.128E-02 -.177E-02
   -.206E+02 -.931E+00 -.165E+02   0.209E+02 0.477E+00 0.170E+02   -.225E+00 0.364E+00 -.334E+00   -.410E-04 0.158E-02 0.130E-02
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   0.191E+02 0.230E+01 0.191E-01   -.193E+02 -.237E+01 -.204E+00   0.202E+00 0.242E-01 0.104E+00   0.139E-03 -.519E-03 0.118E-02
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 -----------------------------------------------------------------------------------------------
   0.158E+00 0.530E+00 0.509E+01   -.885E-12 -.924E-13 -.731E-12   -.146E+00 -.103E+01 -.297E+01   0.151E-04 0.412E-03 -.298E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36845      0.02901     -0.01476        -0.007492     -0.016944     -0.023810
      8.06198      2.72921     -0.02020        -0.004239      0.039174      0.025116
      8.06580      0.02887      2.66875         0.000360     -0.028838      0.005357
      0.00864      0.04311     10.72513         0.017160     -0.042774      0.033711
      2.68708      2.71565     -0.01506         0.009422      0.003436      0.016875
      5.37816      5.40021     -0.01106        -0.000112      0.037343      0.034822
      8.05840      8.08710     -0.00099        -0.006229     -0.025445      0.011517
      2.68809      0.03633      2.66785        -0.037000     -0.025108     -0.041727
      5.43679      2.65407      2.59259        -0.042530      0.031816     -0.036599
      8.05469      5.40482      2.66613         0.000143      0.033696     -0.009341
      5.37483      0.03893      5.35224        -0.024990     -0.013302      0.009196
      8.04671      2.71529      5.34876         0.021055      0.097571     -0.004647
      8.05030      0.04922      8.03556         0.005577     -0.064614      0.040434
      0.00264      5.39868     -0.01132        -0.001077      0.025775      0.016044
      2.70086      8.08968     -0.00477        -0.013894     -0.037060     -0.009327
      0.01006      2.71232      2.66331         0.007153      0.027441     -0.016925
      2.63197      5.45503      2.60190         0.015333      0.020604     -0.027241
      5.38295      8.07752      2.66831        -0.013813     -0.059118     -0.000856
     -0.01286      0.01574      5.34791        -0.001729     -0.035193      0.006628
      2.58559      2.60979      5.43735        -0.004397      0.047478     -0.002559
      5.47628      5.50205      5.44188         0.016659      0.018423     -0.017632
      8.07473      8.10612      5.35087         0.045554     -0.036881     -0.003298
      2.69028      0.01415      8.06180         0.000860      0.010182     -0.006939
      5.37704      2.71278      8.01878        -0.027432      0.031532      0.044029
      8.07601      5.40637      8.06012        -0.000291      0.026010      0.000480
      0.00831      8.08872      2.67335        -0.044759     -0.022593      0.038663
      0.01502      5.40471      5.35639        -0.020280     -0.016350     -0.024997
      2.68901      8.07258      5.36138         0.003822     -0.032561     -0.021825
     -0.01307      2.72699      8.05531         0.011893      0.020244     -0.017406
      2.68434      5.40608      8.03176        -0.002546      0.011027     -0.015816
      5.37103      8.10168      8.06400         0.040750     -0.015110      0.012438
      0.01246      8.08444      8.04668        -0.006866     -0.007145     -0.009907
      9.39324      4.05665      4.00934        -0.001008     -0.029641      0.034896
      1.30162      6.78868      4.05046         0.005947      0.017946      0.023669
      1.33211      4.03257      6.73135        -0.008148     -0.018846      0.012388
      6.75499      6.78165      4.04080         0.019961      0.020171      0.001230
      9.39788      9.42290      4.00893         0.002738      0.015447      0.023109
      1.30953      1.33182      4.03514         0.015428     -0.021994      0.000317
      6.73967      4.09276      6.74211        -0.009367     -0.031654     -0.027689
      9.42210      6.74708      6.70030        -0.001683     -0.018699     -0.001797
      1.35044      9.39787      6.70206         0.013665      0.012331     -0.004923
      9.39624      4.07529      9.37508         0.010539     -0.038895     -0.004889
      1.35867      6.74257      9.35631        -0.012054     -0.010545     -0.002679
      1.27933      4.02504      1.28195         0.016546     -0.029272     -0.035324
      4.03132      9.41579      4.02294         0.009179      0.042454      0.018492
      6.76827      1.32306      4.03529        -0.012171     -0.003957      0.035210
      4.06053      6.75277      6.74263        -0.012615      0.047139      0.018414
      6.71565      9.45417      6.69626        -0.032209      0.021111     -0.015602
      9.36562      1.39043      6.68816         0.008965     -0.058451      0.006944
      4.03013      4.05434      9.28260         0.000761     -0.018246     -0.023427
      6.72134      6.74818      9.40028        -0.025894     -0.012894     -0.031504
      9.39463      9.44038      9.37335         0.009677     -0.000929     -0.002354
      1.34578      1.38407      9.38989         0.016729     -0.023072      0.017927
      6.77897      4.09252      1.28259        -0.001804     -0.021792     -0.025589
      9.38176      6.73656      1.33815         0.001627      0.010247     -0.002465
      1.35416      9.44663      1.33846         0.019764      0.020775      0.002560
      3.99800      1.34648      6.73091         0.030740      0.006266     -0.010865
      4.03098      9.41830      9.38709        -0.005097     -0.001897     -0.007550
      6.71072      1.38825      9.33699        -0.011222     -0.024197      0.017037
      4.07159      6.80498      1.28915         0.006141      0.014606     -0.026722
      6.71479      9.39572      1.33721         0.001093      0.058419     -0.010562
      9.42510      1.37923      1.32713        -0.045478      0.001868      0.015610
      3.99704      1.30638      1.27257         0.006828      0.006844      0.023858
      6.76505      1.32646      1.27062        -0.017541      0.012964      0.025480
      9.39455      4.06088      1.33329         0.021552     -0.041558      0.010191
      9.39991      1.37877      4.00922        -0.000614     -0.015930      0.019332
      1.35616      1.37543      1.34952        -0.011377      0.016720     -0.000402
      4.02758      4.05554      1.30272         0.024395     -0.009941     -0.032130
      6.71843      6.73134      1.35440        -0.020386      0.042518     -0.014723
      9.40256      9.42497      1.32338        -0.006095      0.006259      0.013355
      3.97759      1.48826      4.05686         0.032088     -0.013928      0.001674
      6.59497      4.11187      4.06225         0.016544     -0.026798      0.009721
      9.40018      6.73408      4.01773        -0.015202      0.003989      0.029097
      6.68200      1.40366      6.67670         0.018390      0.000662      0.007566
      9.39973      4.06489      6.68784        -0.003603      0.002269      0.041055
      9.39853      1.39148      9.37223        -0.018710     -0.033812      0.015772
      1.30886      6.79000      1.29086         0.003393     -0.019855     -0.013591
      4.03811      9.42000      1.34705        -0.017668      0.032881     -0.007349
      1.45299      4.00145      4.05820         0.038072     -0.001428      0.016013
      4.08552      6.62254      4.06772        -0.011260      0.004145      0.004611
      6.71215      9.42197      4.01448        -0.017390      0.016149      0.029871
      1.31170      1.34186      6.72482        -0.002394     -0.003744     -0.025843
      4.03661      4.04955      6.43382        -0.011498     -0.012549     -0.050672
      6.74840      6.77945      6.72882        -0.014762      0.027110     -0.008301
      9.40022      9.43066      6.69150        -0.012214      0.030113      0.024001
      4.03635      1.37344      9.36671         0.001274      0.003090      0.013360
      6.71055      4.06004      9.37882        -0.005865     -0.026269     -0.059610
      9.40048      6.75839      9.38662         0.025273     -0.027686     -0.022474
      1.35242      9.41639      4.02132         0.012580      0.057977      0.010633
      1.36847      6.71631      6.69732         0.002944      0.018943     -0.019291
      4.03389      9.41546      6.70409        -0.005650      0.013470     -0.006208
      1.34732      4.07151      9.37210         0.021242     -0.034751     -0.001688
      4.03132      6.73056      9.38228        -0.000768      0.025824     -0.030540
      6.71363      9.42919      9.38003         0.005528      0.027842      0.002999
      1.34603      9.43006      9.38650         0.016079     -0.008033     -0.004086
 -----------------------------------------------------------------------------------
    total drift:                               -0.009915     -0.508583     -0.022666


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.24876460 eV

  energy  without entropy=    -1021.24876460  energy(sigma->0) =    -1021.24876460

 d Force = 0.8348795E-06[-0.448E-06, 0.212E-05]  d Energy = 0.3721488E-05-0.289E-05
 d Force = 0.1628745E-01[ 0.163E-01, 0.163E-01]  d Ewald  = 0.1628745E-01 0.303E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      4.0036: real time      4.0069


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0308: real time      0.0711
    FEWALD:  cpu time      0.0063: real time      0.0065

 real space projection operators:
  total allocation   :      64502.19 KBytes
  max/ min on nodes  :       4806.25       3675.81

    ORTHCH:  cpu time      0.2262: real time      0.2271
     LOOP+:  cpu time    187.8079: real time    188.0402


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2701: real time      0.2702
    SETDIJ:  cpu time      3.6941: real time      3.6959
     EDDAV:  cpu time     25.9416: real time     25.9608
       DOS:  cpu time      0.0060: real time      0.0062
    CHARGE:  cpu time      0.0818: real time      0.0825
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.9948: real time     30.0167

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.8254715E-01  (-0.5134956E+00)
 number of electron     762.0000031 magnetization       0.0000000
 augmentation part      -16.2554084 magnetization       0.0019612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.16245090
  -Hartree energ DENC   =    -10756.93138414
  -exchange      EXHF   =      2069.61604053
  -V(xc)+E(xc)   XCENC  =      1528.30621208
  PAW double counting   =     61011.50462657   -60403.61645640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.99576276
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.16621701 eV

  energy without entropy =    -1021.16621701  energy(sigma->0) =    -1021.16621701
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2940
    SETDIJ:  cpu time      3.7256: real time      3.7277
     EDDAV:  cpu time     27.3838: real time     27.4034
       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     31.4661: real time     31.5037

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.8167328E-01  (-0.3656714E-01)
 number of electron     762.0000032 magnetization       0.0000000
 augmentation part      -16.2542051 magnetization       0.0018226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.16245090
  -Hartree energ DENC   =    -10756.80503098
  -exchange      EXHF   =      2069.60976627
  -V(xc)+E(xc)   XCENC  =      1528.29910328
  PAW double counting   =     61012.06935908   -60404.17643027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19516479
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24789029 eV

  energy without entropy =    -1021.24789029  energy(sigma->0) =    -1021.24789029
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2950
    SETDIJ:  cpu time      3.7199: real time      3.7220
     EDDAV:  cpu time     27.8564: real time     27.8750
       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     31.9334: real time     31.9704

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.5838297E-02  (-0.3308077E-02)
 number of electron     762.0000033 magnetization       0.0000000
 augmentation part      -16.2526655 magnetization       0.0014338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.16245090
  -Hartree energ DENC   =    -10756.87817068
  -exchange      EXHF   =      2069.64049801
  -V(xc)+E(xc)   XCENC  =      1528.30435058
  PAW double counting   =     61011.68337173   -60403.78932276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16496257
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25372859 eV

  energy without entropy =    -1021.25372859  energy(sigma->0) =    -1021.25372859
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2957
    SETDIJ:  cpu time      3.7231: real time      3.7251
     EDDAV:  cpu time     28.1368: real time     28.1561
       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     32.2180: real time     32.2564

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.2201202E-03  (-0.6945714E-03)
 number of electron     762.0000033 magnetization       0.0000000
 augmentation part      -16.2527029 magnetization       0.0010428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.16245090
  -Hartree energ DENC   =    -10756.90023298
  -exchange      EXHF   =      2069.62994577
  -V(xc)+E(xc)   XCENC  =      1528.30536548
  PAW double counting   =     61011.23694497   -60403.34570274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13033607
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25350847 eV

  energy without entropy =    -1021.25350847  energy(sigma->0) =    -1021.25350847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2949
    SETDIJ:  cpu time      3.7156: real time      3.7174
     EDDAV:  cpu time     27.9599: real time     27.9805
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0872: real time      0.0872
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0435: real time     32.0821

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.8653188E-04  (-0.2640739E-03)
 number of electron     762.0000033 magnetization       0.0000000
 augmentation part      -16.2532897 magnetization       0.0009206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.16245090
  -Hartree energ DENC   =    -10756.89756701
  -exchange      EXHF   =      2069.62638851
  -V(xc)+E(xc)   XCENC  =      1528.30511403
  PAW double counting   =     61010.95504542   -60403.06609270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12699035
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25359500 eV

  energy without entropy =    -1021.25359500  energy(sigma->0) =    -1021.25359500
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2957
    SETDIJ:  cpu time      3.7154: real time      3.7173
     EDDAV:  cpu time     28.2011: real time     28.2202
       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     32.2907: real time     32.3118

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.3071938E-04  (-0.9982141E-04)
 number of electron     762.0000033 magnetization       0.0000000
 augmentation part      -16.2532402 magnetization       0.0008776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.16245090
  -Hartree energ DENC   =    -10756.90804307
  -exchange      EXHF   =      2069.63099748
  -V(xc)+E(xc)   XCENC  =      1528.30598582
  PAW double counting   =     61010.74531118   -60402.85615671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12222753
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25362572 eV

  energy without entropy =    -1021.25362572  energy(sigma->0) =    -1021.25362572
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2832: real time      0.2957
    SETDIJ:  cpu time      3.7195: real time      3.7209
     EDDAV:  cpu time     28.1796: real time     28.1985
       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     32.2607: real time     32.2935

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.2665216E-04  (-0.3800455E-04)
 number of electron     762.0000033 magnetization       0.0000000
 augmentation part      -16.2533606 magnetization       0.0009112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.16245090
  -Hartree energ DENC   =    -10756.90001448
  -exchange      EXHF   =      2069.62670262
  -V(xc)+E(xc)   XCENC  =      1528.30547662
  PAW double counting   =     61010.64705676   -60402.75811416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12526684
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25365237 eV

  energy without entropy =    -1021.25365237  energy(sigma->0) =    -1021.25365237
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2952
    SETDIJ:  cpu time      3.7187: real time      3.7208
     EDDAV:  cpu time     28.1426: real time     28.1633
       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     32.2195: real time     32.2588

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.9511848E-05  (-0.1486743E-04)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2532943 magnetization       0.0008891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.16245090
  -Hartree energ DENC   =    -10756.90474723
  -exchange      EXHF   =      2069.62971614
  -V(xc)+E(xc)   XCENC  =      1528.30589446
  PAW double counting   =     61010.58887513   -60402.69968133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12422616
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25366188 eV

  energy without entropy =    -1021.25366188  energy(sigma->0) =    -1021.25366188
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2958
    SETDIJ:  cpu time      3.7196: real time      3.7215
     EDDAV:  cpu time     27.8991: real time     27.9193
       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     31.9796: real time     32.0160

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.5053575E-05  (-0.6426388E-05)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2533916 magnetization       0.0008629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.16245090
  -Hartree energ DENC   =    -10756.90007517
  -exchange      EXHF   =      2069.62723822
  -V(xc)+E(xc)   XCENC  =      1528.30556154
  PAW double counting   =     61010.54919990   -60402.66010581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12599272
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25366694 eV

  energy without entropy =    -1021.25366694  energy(sigma->0) =    -1021.25366694
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2943
    SETDIJ:  cpu time      3.7154: real time      3.7173
     EDDAV:  cpu time     26.6741: real time     26.6933
       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     30.7490: real time     30.7843

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.2021332E-05  (-0.2685470E-05)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2533109 magnetization       0.0008210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.16245090
  -Hartree energ DENC   =    -10756.90395781
  -exchange      EXHF   =      2069.62957229
  -V(xc)+E(xc)   XCENC  =      1528.30587460
  PAW double counting   =     61010.53563140   -60402.64636852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12492802
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25366896 eV

  energy without entropy =    -1021.25366896  energy(sigma->0) =    -1021.25366896
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2943: real time      0.2944
    SETDIJ:  cpu time      3.7221: real time      3.7240
     EDDAV:  cpu time     26.7202: real time     26.7390
       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     30.8152: real time     30.8359

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.1368651E-05  (-0.1490286E-05)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2533085 magnetization       0.0007893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.16245090
  -Hartree energ DENC   =    -10756.90613528
  -exchange      EXHF   =      2069.62900689
  -V(xc)+E(xc)   XCENC  =      1528.30595227
  PAW double counting   =     61010.51198292   -60402.62280600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12217823
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25367033 eV

  energy without entropy =    -1021.25367033  energy(sigma->0) =    -1021.25367033
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2872: real time      0.2944
    SETDIJ:  cpu time      3.7209: real time      3.7227
     EDDAV:  cpu time     25.8443: real time     25.8612
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.8535: real time     29.8795

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.7773697E-06  (-0.6790952E-06)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2533085 magnetization       0.0007893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.16245090
  -Hartree energ DENC   =    -10756.90430380
  -exchange      EXHF   =      2069.62834251
  -V(xc)+E(xc)   XCENC  =      1528.30582408
  PAW double counting   =     61010.51579227   -60402.62667781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12315545
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25367110 eV

  energy without entropy =    -1021.25367110  energy(sigma->0) =    -1021.25367110
  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 -73.5926       2 -73.5978       3 -73.6132       4 -73.6537       5 -73.6552
       6 -73.6491       7 -73.6660       8 -73.6521       9 -69.8272      10 -73.6486
      11 -73.7365      12 -73.7346      13 -73.6737      14 -73.6008      15 -73.5994
      16 -73.6478      17 -69.8346      18 -73.6402      19 -73.6571      20 -73.5308
      21 -73.5263      22 -73.6531      23 -73.6737      24 -73.6966      25 -73.6809
      26 -73.6168      27 -73.7377      28 -73.7376      29 -73.6738      30 -73.7025
      31 -73.6836      32 -73.6884      33 -61.3044      34 -61.1790      35 -61.3311
      36 -61.3035      37 -61.3764      38 -61.3071      39 -61.3267      40 -61.2540
      41 -61.2546      42 -61.3821      43 -61.2202      44 -61.1426      45 -61.2878
      46 -61.1605      47 -61.3319      48 -61.2418      49 -61.2431      50 -61.2928
      51 -61.2789      52 -61.2099      53 -61.2599      54 -61.1413      55 -61.2269
      56 -61.2167      57 -61.3183      58 -61.3771      59 -61.2136      60 -61.1407
      61 -61.2273      62 -61.2271      63 -61.1350      64 -61.2839      65 -61.1809
      66 -61.2086      67 -61.2391      68 -61.0160      69 -61.2378      70 -61.2810
      71 -61.1508      72 -61.1538      73 -61.2165      74 -61.3146      75 -61.2569
      76 -61.2924      77 -61.3002      78 -61.1742      79 -61.1530      80 -61.1508
      81 -61.2070      82 -61.4809      83 -61.2459      84 -61.4870      85 -61.3167
      86 -61.1978      87 -61.2116      88 -61.3121      89 -61.2101      90 -61.3237
      91 -61.2488      92 -61.2173      93 -61.2165      94 -61.3021      95 -61.2933



 E-fermi :   7.9395     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9612728119

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5292      1.00000
      2     -30.3881      1.00000
      3     -30.3847      1.00000
      4     -30.3793      1.00000
      5     -30.3757      1.00000
      6     -30.3706      1.00000
      7     -30.3416      1.00000
      8     -30.3176      1.00000
      9     -30.3119      1.00000
     10     -30.3111      1.00000
     11     -30.3088      1.00000
     12     -30.3028      1.00000
     13     -30.2977      1.00000
     14     -30.2864      1.00000
     15     -30.2822      1.00000
     16     -30.2783      1.00000
     17     -30.2706      1.00000
     18     -30.2636      1.00000
     19     -30.2627      1.00000
     20     -30.2585      1.00000
     21     -30.2526      1.00000
     22     -30.2254      1.00000
     23     -30.2199      1.00000
     24     -30.2110      1.00000
     25     -30.2072      1.00000
     26     -30.1921      1.00000
     27     -30.1898      1.00000
     28     -30.1864      1.00000
     29     -30.1788      1.00000
     30     -30.1664      1.00000
     31     -28.3469      1.00000
     32     -27.9274      1.00000
     33     -16.1045      1.00000
     34     -16.0427      1.00000
     35     -16.0387      1.00000
     36     -15.7728      1.00000
     37     -15.6941      1.00000
     38     -15.6845      1.00000
     39     -15.6783      1.00000
     40     -15.4097      1.00000
     41     -15.3106      1.00000
     42     -15.3025      1.00000
     43     -15.2813      1.00000
     44     -15.2786      1.00000
     45     -15.2523      1.00000
     46     -15.2429      1.00000
     47     -15.2386      1.00000
     48     -15.2078      1.00000
     49     -15.1831      1.00000
     50     -15.1749      1.00000
     51     -15.1667      1.00000
     52     -15.1639      1.00000
     53     -15.1566      1.00000
     54     -15.1468      1.00000
     55     -15.1411      1.00000
     56     -15.1399      1.00000
     57     -15.1386      1.00000
     58     -15.1300      1.00000
     59     -15.1151      1.00000
     60     -15.1041      1.00000
     61     -15.1006      1.00000
     62     -15.0957      1.00000
     63     -15.0751      1.00000
     64     -15.0179      1.00000
     65     -15.0059      1.00000
     66     -14.9260      1.00000
     67     -14.8999      1.00000
     68     -14.8711      1.00000
     69     -14.5856      1.00000
     70     -14.4439      1.00000
     71     -14.4406      1.00000
     72     -14.4301      1.00000
     73     -14.3809      1.00000
     74     -14.3447      1.00000
     75     -14.3405      1.00000
     76     -14.3178      1.00000
     77     -14.2682      1.00000
     78     -14.2642      1.00000
     79     -14.2539      1.00000
     80     -14.2304      1.00000
     81     -13.8406      1.00000
     82     -13.2825      1.00000
     83     -13.1819      1.00000
     84     -13.1722      1.00000
     85     -13.1568      1.00000
     86     -13.1534      1.00000
     87     -13.1168      1.00000
     88     -13.1150      1.00000
     89     -12.9950      1.00000
     90     -12.7801      1.00000
     91     -12.7741      1.00000
     92     -12.7612      1.00000
     93     -12.7384      1.00000
     94     -12.7355      1.00000
     95     -12.3355      1.00000
     96     -12.0673      1.00000
     97     -12.0619      1.00000
     98     -12.0406      1.00000
     99     -12.0394      1.00000
    100     -12.0350      1.00000
    101     -12.0335      1.00000
    102     -12.0028      1.00000
    103     -11.9791      1.00000
    104     -11.9679      1.00000
    105     -11.9504      1.00000
    106     -11.8965      1.00000
    107     -11.8769      1.00000
    108     -11.7066      1.00000
    109     -11.6988      1.00000
    110     -11.6978      1.00000
    111     -11.6889      1.00000
    112     -11.6775      1.00000
    113     -11.6729      1.00000
    114     -11.6627      1.00000
    115     -11.6612      1.00000
    116     -11.6596      1.00000
    117     -11.6464      1.00000
    118     -11.6379      1.00000
    119     -11.6262      1.00000
    120     -11.6220      1.00000
    121     -11.6139      1.00000
    122     -11.6119      1.00000
    123     -11.6062      1.00000
    124     -11.6026      1.00000
    125     -11.6009      1.00000
    126     -11.5934      1.00000
    127     -11.5926      1.00000
    128     -11.5912      1.00000
    129     -11.5901      1.00000
    130     -11.5881      1.00000
    131     -11.5818      1.00000
    132     -11.5673      1.00000
    133     -11.5633      1.00000
    134     -11.3993      1.00000
    135     -11.3822      1.00000
    136     -11.3473      1.00000
    137     -11.3281      1.00000
    138     -11.0459      1.00000
    139     -11.0013      1.00000
    140     -10.9323      1.00000
    141     -10.9302      1.00000
    142     -10.6858      1.00000
    143     -10.3815      1.00000
    144     -10.0789      1.00000
    145     -10.0765      1.00000
    146     -10.0514      1.00000
    147     -10.0296      1.00000
    148     -10.0166      1.00000
    149      -9.9808      1.00000
    150      -9.9616      1.00000
    151      -9.9377      1.00000
    152      -9.9347      1.00000
    153      -9.9114      1.00000
    154      -9.8473      1.00000
    155      -9.6477      1.00000
    156      -9.6048      1.00000
    157      -9.5722      1.00000
    158      -9.5604      1.00000
    159      -9.5590      1.00000
    160      -9.5172      1.00000
    161      -9.5098      1.00000
    162      -9.4990      1.00000
    163      -9.4959      1.00000
    164      -9.4481      1.00000
    165      -9.4329      1.00000
    166      -9.4271      1.00000
    167      -9.4202      1.00000
    168      -9.3723      1.00000
    169      -9.3699      1.00000
    170      -9.3521      1.00000
    171      -9.2922      1.00000
    172      -9.2902      1.00000
    173      -9.2798      1.00000
    174      -9.2505      1.00000
    175      -9.2428      1.00000
    176      -9.2319      1.00000
    177      -9.2119      1.00000
    178      -9.1636      1.00000
    179      -9.0241      1.00000
    180      -9.0181      1.00000
    181      -9.0080      1.00000
    182      -8.8721      1.00000
    183      -8.8684      1.00000
    184      -8.7894      1.00000
    185      -8.6082      1.00000
    186      -8.4278      1.00000
    187      -8.4108      1.00000
    188      -8.4066      1.00000
    189      -7.7805      1.00000
    190      -7.6756      1.00000
    191      -7.6667      1.00000
    192       0.2622      1.00000
    193       0.2637      1.00000
    194       0.2674      1.00000
    195       0.2695      1.00000
    196       0.2756      1.00000
    197       0.2867      1.00000
    198       1.1731      1.00000
    199       1.1878      1.00000
    200       1.1914      1.00000
    201       1.1999      1.00000
    202       1.2196      1.00000
    203       1.2507      1.00000
    204       1.2530      1.00000
    205       1.2558      1.00000
    206       1.2624      1.00000
    207       1.2628      1.00000
    208       1.2899      1.00000
    209       1.3225      1.00000
    210       1.3269      1.00000
    211       1.3335      1.00000
    212       1.3431      1.00000
    213       1.3454      1.00000
    214       1.3501      1.00000
    215       1.3603      1.00000
    216       1.3750      1.00000
    217       1.3772      1.00000
    218       1.3864      1.00000
    219       1.4064      1.00000
    220       1.4281      1.00000
    221       1.4618      1.00000
    222       1.4644      1.00000
    223       1.4691      1.00000
    224       1.5858      1.00000
    225       1.5953      1.00000
    226       1.6014      1.00000
    227       1.6282      1.00000
    228       1.6333      1.00000
    229       1.6374      1.00000
    230       1.6402      1.00000
    231       1.6473      1.00000
    232       1.6759      1.00000
    233       1.6769      1.00000
    234       1.6828      1.00000
    235       1.6846      1.00000
    236       1.6958      1.00000
    237       1.6966      1.00000
    238       1.7193      1.00000
    239       1.7221      1.00000
    240       1.7274      1.00000
    241       1.7280      1.00000
    242       1.7428      1.00000
    243       1.7499      1.00000
    244       1.7940      1.00000
    245       1.8141      1.00000
    246       1.8183      1.00000
    247       1.8621      1.00000
    248       1.8717      1.00000
    249       1.8980      1.00000
    250       1.9126      1.00000
    251       1.9828      1.00000
    252       1.9864      1.00000
    253       2.0121      1.00000
    254       2.0138      1.00000
    255       2.0312      1.00000
    256       2.0419      1.00000
    257       2.0978      1.00000
    258       2.1068      1.00000
    259       2.1302      1.00000
    260       2.1503      1.00000
    261       2.1873      1.00000
    262       2.1908      1.00000
    263       2.2426      1.00000
    264       2.2512      1.00000
    265       2.2523      1.00000
    266       2.4917      1.00000
    267       2.4982      1.00000
    268       2.5069      1.00000
    269       2.5126      1.00000
    270       2.5166      1.00000
    271       2.5187      1.00000
    272       2.5410      1.00000
    273       2.5504      1.00000
    274       2.5670      1.00000
    275       2.6656      1.00000
    276       2.6870      1.00000
    277       2.6966      1.00000
    278       2.8868      1.00000
    279       2.9668      1.00000
    280       2.9748      1.00000
    281       2.9795      1.00000
    282       3.0043      1.00000
    283       3.0179      1.00000
    284       3.0348      1.00000
    285       3.0463      1.00000
    286       3.0731      1.00000
    287       3.0858      1.00000
    288       3.1165      1.00000
    289       3.1345      1.00000
    290       3.1360      1.00000
    291       3.1626      1.00000
    292       3.1824      1.00000
    293       3.1989      1.00000
    294       3.2014      1.00000
    295       3.2244      1.00000
    296       3.2375      1.00000
    297       3.2396      1.00000
    298       3.2718      1.00000
    299       3.2809      1.00000
    300       3.2826      1.00000
    301       3.3009      1.00000
    302       3.3054      1.00000
    303       3.3112      1.00000
    304       3.3237      1.00000
    305       3.3301      1.00000
    306       3.3347      1.00000
    307       3.3404      1.00000
    308       3.3618      1.00000
    309       3.3644      1.00000
    310       3.3809      1.00000
    311       3.3823      1.00000
    312       3.3934      1.00000
    313       3.4492      1.00000
    314       3.4520      1.00000
    315       3.4608      1.00000
    316       3.4622      1.00000
    317       3.4729      1.00000
    318       3.5228      1.00000
    319       3.5266      1.00000
    320       3.5336      1.00000
    321       3.5545      1.00000
    322       3.5803      1.00000
    323       3.6018      1.00000
    324       3.6118      1.00000
    325       3.6224      1.00000
    326       3.6296      1.00000
    327       3.6699      1.00000
    328       3.7171      1.00000
    329       3.7239      1.00000
    330       3.7373      1.00000
    331       3.7498      1.00000
    332       3.7911      1.00000
    333       3.7960      1.00000
    334       3.8023      1.00000
    335       3.8429      1.00000
    336       3.8484      1.00000
    337       3.8510      1.00000
    338       3.8727      1.00000
    339       3.8745      1.00000
    340       3.8816      1.00000
    341       3.8848      1.00000
    342       3.9060      1.00000
    343       3.9076      1.00000
    344       3.9104      1.00000
    345       3.9126      1.00000
    346       3.9155      1.00000
    347       3.9375      1.00000
    348       3.9436      1.00000
    349       3.9468      1.00000
    350       3.9831      1.00000
    351       4.0027      1.00000
    352       4.0040      1.00000
    353       4.0163      1.00000
    354       4.0967      1.00000
    355       4.1054      1.00000
    356       4.1113      1.00000
    357       4.3188      1.00000
    358       4.3621      1.00000
    359       4.3936      1.00000
    360       4.4051      1.00000
    361       4.4057      1.00000
    362       4.4228      1.00000
    363       4.4420      1.00000
    364       4.4522      1.00000
    365       4.4623      1.00000
    366       4.4688      1.00000
    367       4.4708      1.00000
    368       4.4849      1.00000
    369       4.6436      1.00000
    370       4.6454      1.00000
    371       4.6555      1.00000
    372       4.7065      1.00000
    373       4.7271      1.00000
    374       4.7280      1.00000
    375       4.7302      1.00000
    376       4.7418      1.00000
    377       4.7618      1.00000
    378       4.7776      1.00000
    379       4.7819      1.00000
    380       4.7899      1.00000
    381       7.7218      1.00000
    382       8.4644      0.00000
    383       8.4668      0.00000
    384       8.4814      0.00000
    385       8.4943      0.00000
    386       8.5514      0.00000
    387       8.5651      0.00000
    388       8.5656      0.00000
    389       8.5705      0.00000
    390       8.5718      0.00000
    391       8.5874      0.00000
    392       8.6213      0.00000
    393       8.6291      0.00000
    394       8.6400      0.00000
    395       8.6424      0.00000
    396       8.6429      0.00000
    397       8.6490      0.00000
    398       8.6529      0.00000
    399       8.6533      0.00000
    400       8.6543      0.00000
    401       8.6553      0.00000
    402       8.6586      0.00000
    403       8.6740      0.00000
    404       8.6783      0.00000
    405       8.6803      0.00000
    406       8.6836      0.00000
    407       8.6964      0.00000
    408       8.7021      0.00000
    409       8.7116      0.00000
    410       8.7157      0.00000
    411       8.7375      0.00000
    412       8.7447      0.00000
    413       8.7553      0.00000
    414       8.7624      0.00000
    415       8.7689      0.00000
    416       8.7700      0.00000
    417       8.7718      0.00000
    418       8.7742      0.00000
    419       8.7763      0.00000
    420       8.7773      0.00000
    421       8.7798      0.00000
    422       8.7835      0.00000
    423       8.7852      0.00000
    424       8.7861      0.00000
    425       8.7877      0.00000
    426       8.7892      0.00000
    427       8.7916      0.00000
    428       8.7923      0.00000
    429       8.7941      0.00000
    430       8.8020      0.00000
    431       8.8076      0.00000
    432       8.8122      0.00000
    433       8.8190      0.00000
    434       8.8228      0.00000
    435       8.8238      0.00000
    436       8.8309      0.00000
    437       8.8387      0.00000
    438       8.8437      0.00000
    439       8.8552      0.00000
    440       8.8565      0.00000
    441       8.8652      0.00000
    442       8.8653      0.00000
    443       8.8726      0.00000
    444       8.8796      0.00000
    445       8.8808      0.00000
    446       8.8856      0.00000
    447       8.8865      0.00000
    448       8.8878      0.00000
    449       8.8950      0.00000
    450       8.9020      0.00000
    451       8.9036      0.00000
    452       8.9295      0.00000
    453       8.9360      0.00000
    454       8.9505      0.00000
    455       8.9531      0.00000
    456       8.9614      0.00000
    457       8.9635      0.00000
    458       8.9672      0.00000
    459       8.9717      0.00000
    460       8.9738      0.00000
    461       8.9772      0.00000
    462       8.9787      0.00000
    463       8.9815      0.00000
    464       8.9857      0.00000
 Fermi energy:         7.9395285182

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5292      1.00000
      2     -30.3881      1.00000
      3     -30.3846      1.00000
      4     -30.3793      1.00000
      5     -30.3757      1.00000
      6     -30.3707      1.00000
      7     -30.3417      1.00000
      8     -30.3176      1.00000
      9     -30.3119      1.00000
     10     -30.3111      1.00000
     11     -30.3088      1.00000
     12     -30.3028      1.00000
     13     -30.2977      1.00000
     14     -30.2864      1.00000
     15     -30.2821      1.00000
     16     -30.2785      1.00000
     17     -30.2706      1.00000
     18     -30.2647      1.00000
     19     -30.2620      1.00000
     20     -30.2584      1.00000
     21     -30.2520      1.00000
     22     -30.2254      1.00000
     23     -30.2199      1.00000
     24     -30.2110      1.00000
     25     -30.2071      1.00000
     26     -30.1923      1.00000
     27     -30.1899      1.00000
     28     -30.1869      1.00000
     29     -30.1781      1.00000
     30     -30.1657      1.00000
     31     -28.3554      1.00000
     32     -27.9195      1.00000
     33     -16.1045      1.00000
     34     -16.0427      1.00000
     35     -16.0387      1.00000
     36     -15.7728      1.00000
     37     -15.6941      1.00000
     38     -15.6845      1.00000
     39     -15.6783      1.00000
     40     -15.4097      1.00000
     41     -15.3107      1.00000
     42     -15.3025      1.00000
     43     -15.2814      1.00000
     44     -15.2788      1.00000
     45     -15.2523      1.00000
     46     -15.2428      1.00000
     47     -15.2385      1.00000
     48     -15.2078      1.00000
     49     -15.1832      1.00000
     50     -15.1748      1.00000
     51     -15.1668      1.00000
     52     -15.1640      1.00000
     53     -15.1566      1.00000
     54     -15.1469      1.00000
     55     -15.1411      1.00000
     56     -15.1398      1.00000
     57     -15.1384      1.00000
     58     -15.1301      1.00000
     59     -15.1151      1.00000
     60     -15.1041      1.00000
     61     -15.1004      1.00000
     62     -15.0958      1.00000
     63     -15.0753      1.00000
     64     -15.0178      1.00000
     65     -15.0058      1.00000
     66     -14.9259      1.00000
     67     -14.8999      1.00000
     68     -14.8712      1.00000
     69     -14.5857      1.00000
     70     -14.4439      1.00000
     71     -14.4404      1.00000
     72     -14.4303      1.00000
     73     -14.3810      1.00000
     74     -14.3446      1.00000
     75     -14.3404      1.00000
     76     -14.3179      1.00000
     77     -14.2692      1.00000
     78     -14.2648      1.00000
     79     -14.2531      1.00000
     80     -14.2298      1.00000
     81     -13.8406      1.00000
     82     -13.2826      1.00000
     83     -13.1819      1.00000
     84     -13.1722      1.00000
     85     -13.1567      1.00000
     86     -13.1534      1.00000
     87     -13.1169      1.00000
     88     -13.1150      1.00000
     89     -12.9949      1.00000
     90     -12.7801      1.00000
     91     -12.7743      1.00000
     92     -12.7612      1.00000
     93     -12.7384      1.00000
     94     -12.7355      1.00000
     95     -12.3355      1.00000
     96     -12.0673      1.00000
     97     -12.0619      1.00000
     98     -12.0412      1.00000
     99     -12.0405      1.00000
    100     -12.0344      1.00000
    101     -12.0325      1.00000
    102     -12.0028      1.00000
    103     -11.9794      1.00000
    104     -11.9679      1.00000
    105     -11.9501      1.00000
    106     -11.8964      1.00000
    107     -11.8770      1.00000
    108     -11.7066      1.00000
    109     -11.6988      1.00000
    110     -11.6978      1.00000
    111     -11.6888      1.00000
    112     -11.6774      1.00000
    113     -11.6729      1.00000
    114     -11.6630      1.00000
    115     -11.6612      1.00000
    116     -11.6592      1.00000
    117     -11.6464      1.00000
    118     -11.6378      1.00000
    119     -11.6262      1.00000
    120     -11.6219      1.00000
    121     -11.6140      1.00000
    122     -11.6120      1.00000
    123     -11.6065      1.00000
    124     -11.6031      1.00000
    125     -11.6005      1.00000
    126     -11.5934      1.00000
    127     -11.5927      1.00000
    128     -11.5909      1.00000
    129     -11.5900      1.00000
    130     -11.5881      1.00000
    131     -11.5816      1.00000
    132     -11.5669      1.00000
    133     -11.5633      1.00000
    134     -11.3992      1.00000
    135     -11.3825      1.00000
    136     -11.3488      1.00000
    137     -11.3266      1.00000
    138     -11.0461      1.00000
    139     -11.0001      1.00000
    140     -10.9358      1.00000
    141     -10.9288      1.00000
    142     -10.6877      1.00000
    143     -10.3805      1.00000
    144     -10.0789      1.00000
    145     -10.0764      1.00000
    146     -10.0514      1.00000
    147     -10.0295      1.00000
    148     -10.0165      1.00000
    149      -9.9811      1.00000
    150      -9.9614      1.00000
    151      -9.9380      1.00000
    152      -9.9358      1.00000
    153      -9.9099      1.00000
    154      -9.8471      1.00000
    155      -9.6476      1.00000
    156      -9.6049      1.00000
    157      -9.5713      1.00000
    158      -9.5622      1.00000
    159      -9.5589      1.00000
    160      -9.5173      1.00000
    161      -9.5098      1.00000
    162      -9.4989      1.00000
    163      -9.4961      1.00000
    164      -9.4459      1.00000
    165      -9.4327      1.00000
    166      -9.4280      1.00000
    167      -9.4231      1.00000
    168      -9.3720      1.00000
    169      -9.3697      1.00000
    170      -9.3521      1.00000
    171      -9.2935      1.00000
    172      -9.2887      1.00000
    173      -9.2799      1.00000
    174      -9.2514      1.00000
    175      -9.2430      1.00000
    176      -9.2307      1.00000
    177      -9.2121      1.00000
    178      -9.1634      1.00000
    179      -9.0247      1.00000
    180      -9.0158      1.00000
    181      -9.0126      1.00000
    182      -8.8715      1.00000
    183      -8.8682      1.00000
    184      -8.7866      1.00000
    185      -8.6099      1.00000
    186      -8.4269      1.00000
    187      -8.4104      1.00000
    188      -8.4049      1.00000
    189      -7.7807      1.00000
    190      -7.6752      1.00000
    191      -7.6664      1.00000
    192       0.2622      1.00000
    193       0.2636      1.00000
    194       0.2674      1.00000
    195       0.2695      1.00000
    196       0.2756      1.00000
    197       0.2867      1.00000
    198       1.1731      1.00000
    199       1.1880      1.00000
    200       1.1912      1.00000
    201       1.2001      1.00000
    202       1.2195      1.00000
    203       1.2508      1.00000
    204       1.2531      1.00000
    205       1.2558      1.00000
    206       1.2621      1.00000
    207       1.2628      1.00000
    208       1.2898      1.00000
    209       1.3225      1.00000
    210       1.3269      1.00000
    211       1.3334      1.00000
    212       1.3432      1.00000
    213       1.3453      1.00000
    214       1.3501      1.00000
    215       1.3604      1.00000
    216       1.3750      1.00000
    217       1.3772      1.00000
    218       1.3864      1.00000
    219       1.4061      1.00000
    220       1.4282      1.00000
    221       1.4618      1.00000
    222       1.4651      1.00000
    223       1.4684      1.00000
    224       1.5858      1.00000
    225       1.5952      1.00000
    226       1.6015      1.00000
    227       1.6275      1.00000
    228       1.6332      1.00000
    229       1.6380      1.00000
    230       1.6402      1.00000
    231       1.6471      1.00000
    232       1.6760      1.00000
    233       1.6769      1.00000
    234       1.6828      1.00000
    235       1.6849      1.00000
    236       1.6958      1.00000
    237       1.6964      1.00000
    238       1.7194      1.00000
    239       1.7222      1.00000
    240       1.7273      1.00000
    241       1.7280      1.00000
    242       1.7428      1.00000
    243       1.7499      1.00000
    244       1.7940      1.00000
    245       1.8141      1.00000
    246       1.8182      1.00000
    247       1.8620      1.00000
    248       1.8718      1.00000
    249       1.8979      1.00000
    250       1.9126      1.00000
    251       1.9828      1.00000
    252       1.9862      1.00000
    253       2.0120      1.00000
    254       2.0138      1.00000
    255       2.0311      1.00000
    256       2.0419      1.00000
    257       2.0975      1.00000
    258       2.1068      1.00000
    259       2.1303      1.00000
    260       2.1505      1.00000
    261       2.1874      1.00000
    262       2.1907      1.00000
    263       2.2429      1.00000
    264       2.2513      1.00000
    265       2.2521      1.00000
    266       2.4917      1.00000
    267       2.4981      1.00000
    268       2.5068      1.00000
    269       2.5126      1.00000
    270       2.5166      1.00000
    271       2.5187      1.00000
    272       2.5411      1.00000
    273       2.5504      1.00000
    274       2.5670      1.00000
    275       2.6656      1.00000
    276       2.6862      1.00000
    277       2.6973      1.00000
    278       2.8868      1.00000
    279       2.9668      1.00000
    280       2.9747      1.00000
    281       2.9795      1.00000
    282       3.0044      1.00000
    283       3.0180      1.00000
    284       3.0347      1.00000
    285       3.0463      1.00000
    286       3.0730      1.00000
    287       3.0857      1.00000
    288       3.1154      1.00000
    289       3.1354      1.00000
    290       3.1361      1.00000
    291       3.1626      1.00000
    292       3.1823      1.00000
    293       3.1993      1.00000
    294       3.2015      1.00000
    295       3.2239      1.00000
    296       3.2371      1.00000
    297       3.2399      1.00000
    298       3.2720      1.00000
    299       3.2809      1.00000
    300       3.2827      1.00000
    301       3.3010      1.00000
    302       3.3056      1.00000
    303       3.3107      1.00000
    304       3.3231      1.00000
    305       3.3300      1.00000
    306       3.3347      1.00000
    307       3.3407      1.00000
    308       3.3615      1.00000
    309       3.3645      1.00000
    310       3.3808      1.00000
    311       3.3826      1.00000
    312       3.3935      1.00000
    313       3.4494      1.00000
    314       3.4518      1.00000
    315       3.4610      1.00000
    316       3.4618      1.00000
    317       3.4731      1.00000
    318       3.5229      1.00000
    319       3.5266      1.00000
    320       3.5336      1.00000
    321       3.5545      1.00000
    322       3.5806      1.00000
    323       3.6020      1.00000
    324       3.6115      1.00000
    325       3.6225      1.00000
    326       3.6295      1.00000
    327       3.6696      1.00000
    328       3.7172      1.00000
    329       3.7241      1.00000
    330       3.7372      1.00000
    331       3.7498      1.00000
    332       3.7908      1.00000
    333       3.7963      1.00000
    334       3.8024      1.00000
    335       3.8428      1.00000
    336       3.8475      1.00000
    337       3.8520      1.00000
    338       3.8719      1.00000
    339       3.8752      1.00000
    340       3.8815      1.00000
    341       3.8848      1.00000
    342       3.9062      1.00000
    343       3.9083      1.00000
    344       3.9103      1.00000
    345       3.9118      1.00000
    346       3.9153      1.00000
    347       3.9374      1.00000
    348       3.9434      1.00000
    349       3.9469      1.00000
    350       3.9830      1.00000
    351       4.0013      1.00000
    352       4.0056      1.00000
    353       4.0163      1.00000
    354       4.0967      1.00000
    355       4.1053      1.00000
    356       4.1113      1.00000
    357       4.3188      1.00000
    358       4.3620      1.00000
    359       4.3935      1.00000
    360       4.4053      1.00000
    361       4.4055      1.00000
    362       4.4228      1.00000
    363       4.4419      1.00000
    364       4.4516      1.00000
    365       4.4628      1.00000
    366       4.4696      1.00000
    367       4.4702      1.00000
    368       4.4849      1.00000
    369       4.6436      1.00000
    370       4.6459      1.00000
    371       4.6550      1.00000
    372       4.7068      1.00000
    373       4.7268      1.00000
    374       4.7281      1.00000
    375       4.7300      1.00000
    376       4.7419      1.00000
    377       4.7617      1.00000
    378       4.7764      1.00000
    379       4.7831      1.00000
    380       4.7900      1.00000
    381       7.7105      1.00000
    382       8.4643      0.00000
    383       8.4668      0.00000
    384       8.4815      0.00000
    385       8.4941      0.00000
    386       8.5515      0.00000
    387       8.5647      0.00000
    388       8.5651      0.00000
    389       8.5709      0.00000
    390       8.5719      0.00000
    391       8.5878      0.00000
    392       8.6213      0.00000
    393       8.6294      0.00000
    394       8.6401      0.00000
    395       8.6424      0.00000
    396       8.6430      0.00000
    397       8.6487      0.00000
    398       8.6527      0.00000
    399       8.6539      0.00000
    400       8.6541      0.00000
    401       8.6557      0.00000
    402       8.6586      0.00000
    403       8.6753      0.00000
    404       8.6773      0.00000
    405       8.6804      0.00000
    406       8.6837      0.00000
    407       8.6965      0.00000
    408       8.7021      0.00000
    409       8.7133      0.00000
    410       8.7144      0.00000
    411       8.7376      0.00000
    412       8.7448      0.00000
    413       8.7547      0.00000
    414       8.7626      0.00000
    415       8.7690      0.00000
    416       8.7700      0.00000
    417       8.7723      0.00000
    418       8.7735      0.00000
    419       8.7764      0.00000
    420       8.7774      0.00000
    421       8.7799      0.00000
    422       8.7834      0.00000
    423       8.7854      0.00000
    424       8.7859      0.00000
    425       8.7879      0.00000
    426       8.7893      0.00000
    427       8.7916      0.00000
    428       8.7925      0.00000
    429       8.7941      0.00000
    430       8.8022      0.00000
    431       8.8077      0.00000
    432       8.8122      0.00000
    433       8.8194      0.00000
    434       8.8223      0.00000
    435       8.8238      0.00000
    436       8.8310      0.00000
    437       8.8384      0.00000
    438       8.8440      0.00000
    439       8.8548      0.00000
    440       8.8560      0.00000
    441       8.8652      0.00000
    442       8.8659      0.00000
    443       8.8726      0.00000
    444       8.8796      0.00000
    445       8.8810      0.00000
    446       8.8859      0.00000
    447       8.8866      0.00000
    448       8.8881      0.00000
    449       8.8951      0.00000
    450       8.9021      0.00000
    451       8.9037      0.00000
    452       8.9293      0.00000
    453       8.9364      0.00000
    454       8.9505      0.00000
    455       8.9530      0.00000
    456       8.9614      0.00000
    457       8.9633      0.00000
    458       8.9674      0.00000
    459       8.9716      0.00000
    460       8.9743      0.00000
    461       8.9769      0.00000
    462       8.9790      0.00000
    463       8.9818      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
 21.749 -16.323  -0.009  -0.010   0.012   0.006   0.006  -0.008
-16.323   8.069   0.004   0.005  -0.006  -0.003  -0.004   0.004
 -0.009   0.004  10.582   0.004  -0.002  -5.312  -0.003   0.002
 -0.010   0.005   0.004  10.583  -0.001  -0.003  -5.313   0.002
  0.012  -0.006  -0.002  -0.001  10.583   0.002   0.002  -5.315
  0.006  -0.003  -5.312  -0.003   0.002  14.045   0.003  -0.002
  0.006  -0.004  -0.003  -5.313   0.002   0.003  14.045  -0.002
 -0.008   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.004   0.000  -0.003  -0.002  -0.000   0.001
  0.003  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000   0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.004  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.005   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000  -0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.002  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -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
 21.744 -16.319  -0.009  -0.010   0.012   0.006   0.006  -0.008
-16.319   8.066   0.004   0.005  -0.006  -0.003  -0.004   0.004
 -0.009   0.004  10.579   0.004  -0.002  -5.310  -0.003   0.002
 -0.010   0.005   0.004  10.580  -0.001  -0.003  -5.310   0.002
  0.012  -0.006  -0.002  -0.001  10.579   0.002   0.002  -5.312
  0.006  -0.003  -5.310  -0.003   0.002  14.043   0.003  -0.002
  0.006  -0.004  -0.003  -5.310   0.002   0.003  14.043  -0.002
 -0.008   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.004   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.004  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.002   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.007  -0.008   0.011   0.002   0.003  -0.003  -0.013   0.031  -0.002  -0.007   0.006  -0.002   0.007  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.001   0.000   0.006  -0.003   0.002  -0.001  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060   0.000  -0.001  -0.082   0.000  -0.001  -0.002   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.011  -0.000   0.000   2.061   0.000   0.000  -0.083  -0.007  -0.001  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.003  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.000   0.002  -0.001  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.004  -0.001   0.001   0.000   0.000
  0.000  -0.013   0.006  -0.001  -0.007  -0.003   0.000   0.003   0.768  -0.004   0.002   0.038  -0.002   0.151  -0.000   0.000
  0.000   0.031  -0.003  -0.002  -0.001   0.002   0.002   0.000  -0.004   0.763  -0.006  -0.011   0.006  -0.000   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.001   0.000   0.002  -0.006   0.265  -0.003  -0.003   0.000  -0.001   0.047
  0.000  -0.007  -0.001   0.006  -0.008   0.000  -0.003   0.004   0.038  -0.011  -0.003   0.769  -0.003   0.009  -0.002  -0.001
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.003  -0.003   0.268  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.001   0.151  -0.000   0.000   0.009  -0.000   0.031  -0.000   0.000
  0.001   0.007   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.149  -0.001  -0.002   0.001  -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   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.009  -0.002  -0.001   0.151  -0.000   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.070   0.262   0.018  -0.009  -0.165  -0.015   0.005   0.044  -0.056   0.024  -0.009  -0.039   0.008  -0.011   0.004
  0.001  -0.014  -0.001  -0.006   0.028   0.001   0.007  -0.034  -0.092   0.103   0.000  -0.080  -0.004  -0.019   0.021   0.000
 -0.003  -0.009   0.186  -0.007   0.002  -0.123  -0.005   0.001   0.028  -0.001  -0.011  -0.005  -0.006   0.005   0.001  -0.002
 -0.001   0.066  -0.013  -0.318   0.000   0.017   0.204  -0.000   0.008   0.038  -0.026  -0.050   0.031   0.002   0.007  -0.005
 -0.000   0.041   0.002  -0.011   0.183   0.001   0.004  -0.123  -0.007  -0.004   0.032  -0.012   0.004  -0.001  -0.001   0.006
  0.006  -0.039   0.014   0.015  -0.007  -0.004  -0.005   0.002  -0.003  -0.033   0.006   0.010  -0.034  -0.001  -0.007   0.001
 -0.000  -0.045   0.008  -0.002  -0.233  -0.004   0.000   0.158   0.009   0.003   0.008   0.010   0.024   0.002   0.000   0.001
 -0.005   0.079  -0.330  -0.023   0.012   0.188   0.017  -0.006  -0.050   0.063  -0.027   0.008   0.046  -0.009   0.012  -0.005
 -0.001   0.015   0.002   0.010  -0.039  -0.001  -0.008   0.038   0.102  -0.114   0.000   0.090   0.004   0.021  -0.023  -0.000
  0.003   0.012  -0.236   0.007  -0.001   0.140   0.005  -0.002  -0.033   0.002   0.013   0.005   0.007  -0.006  -0.001   0.002
  0.002  -0.075   0.019   0.402  -0.002  -0.020  -0.233   0.001  -0.008  -0.044   0.030   0.058  -0.036  -0.002  -0.007   0.005
  0.000  -0.047  -0.001   0.014  -0.233  -0.002  -0.005   0.141   0.010   0.004  -0.035   0.014  -0.005   0.001   0.001  -0.006
 -0.006   0.042  -0.016  -0.017   0.008   0.005   0.005  -0.002   0.003   0.037  -0.007  -0.011   0.039   0.001   0.008  -0.001
  0.000   0.052  -0.010   0.002   0.297   0.005   0.000  -0.180  -0.011  -0.003  -0.009  -0.014  -0.026  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -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   0.001  -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   0.948   0.786   9.613
    2        2.032   5.847   0.947   0.786   9.612
    3        2.032   5.847   0.945   0.785   9.608
    4        2.031   5.846   0.942   0.780   9.599
    5        2.030   5.845   0.934   0.776   9.584
    6        2.030   5.845   0.936   0.777   9.588
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.845   0.937   0.778   9.591
    9        2.073   5.815   0.738   1.177   9.803
   10        2.031   5.845   0.939   0.779   9.594
   11        2.030   5.844   0.928   0.773   9.574
   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   0.948   0.786   9.613
   15        2.032   5.847   0.947   0.786   9.612
   16        2.031   5.845   0.939   0.779   9.594
   17        2.073   5.814   0.738   1.178   9.802
   18        2.031   5.845   0.939   0.780   9.595
   19        2.032   5.847   0.951   0.785   9.615
   20        2.042   5.839   1.024   0.813   9.717
   21        2.042   5.840   1.024   0.813   9.718
   22        2.032   5.847   0.951   0.785   9.616
   23        2.032   5.847   0.948   0.783   9.610
   24        2.031   5.844   0.939   0.780   9.593
   25        2.032   5.847   0.949   0.784   9.612
   26        2.032   5.847   0.946   0.785   9.609
   27        2.030   5.844   0.930   0.774   9.578
   28        2.030   5.844   0.929   0.774   9.576
   29        2.032   5.847   0.949   0.784   9.612
   30        2.031   5.844   0.940   0.780   9.595
   31        2.032   5.847   0.948   0.783   9.610
   32        2.031   5.846   0.939   0.779   9.595
   33        1.576   3.503   0.000   0.000   5.079
   34        1.578   3.513   0.000   0.000   5.091
   35        1.578   3.509   0.000   0.000   5.087
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.087
   40        1.576   3.504   0.000   0.000   5.080
   41        1.576   3.504   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.512   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.087
   48        1.576   3.504   0.000   0.000   5.080
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.083
   52        1.576   3.503   0.000   0.000   5.079
   53        1.577   3.505   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.084
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.507   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.085
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.072
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.085
   75        1.577   3.503   0.000   0.000   5.080
   76        1.577   3.508   0.000   0.000   5.085
   77        1.578   3.522   0.000   0.000   5.100
   78        1.577   3.506   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   81        1.577   3.504   0.000   0.000   5.081
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.484   0.000   0.000   5.058
   84        1.578   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.504   0.000   0.000   5.081
   87        1.577   3.505   0.000   0.000   5.082
   88        1.577   3.508   0.000   0.000   5.086
   89        1.576   3.505   0.000   0.000   5.081
   90        1.577   3.508   0.000   0.000   5.085
   91        1.576   3.503   0.000   0.000   5.079
   92        1.577   3.505   0.000   0.000   5.082
   93        1.576   3.505   0.000   0.000   5.082
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.507   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.884  25.840 628.120



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.012
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.011   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.882   0.890
   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   0.000
   14        0.000   0.000  -0.001  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.011  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.891
   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  -0.000
   21        0.000  -0.000  -0.000   0.000   0.000
   22       -0.000  -0.000   0.000   0.000   0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   29        0.000  -0.000   0.000  -0.000  -0.000
   30        0.000   0.000  -0.000  -0.002  -0.001
   31        0.000  -0.000   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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      0.0737: real time      0.0747
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.5479: real time     54.5789
    FORNL :  cpu time      0.6458: real time      0.6465
    STRESS:  cpu time      1.9579: real time      1.9596
    FORCOR:  cpu time      0.2719: real time      0.2723
    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  -18356.97772-18355.06189-18362.52359    12.27066     6.22551     4.12121
  Hartree  3584.79012  3586.99832  3585.11319    -3.56474     2.82334     1.89381
  E(xc)   -2770.20377 -2770.20679 -2770.21452     0.13452     0.01350     0.00887
  Local   -1461.40740 -1465.52636 -1455.55489    -6.69949    -8.96469    -6.01238
  n-local   724.70412   724.84475   724.87779    -1.62269    -0.21918    -0.16451
  augment  -572.52890  -572.53339  -572.90948    -1.55917    -0.03548    -0.02108
  Kinetic 15511.38016 15511.29504 15510.52263     1.43636     0.24503     0.07452
  Fock     -982.44981  -982.44544  -981.63019     1.77321    -0.14495    -0.05154
  -------------------------------------------------------------------------------------
  Total      37.47890    37.53634    37.85304     2.16865    -0.05693    -0.15110
  in kB      48.58846    48.66292    49.07350     2.81149    -0.07380    -0.19589
  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
 -----------------------------------------------------------------------------------------------
   -.621E+00 -.195E+02 -.175E+02   0.154E+00 0.199E+02 0.179E+02   0.343E+00 -.280E+00 -.311E+00   0.384E-04 -.806E-03 0.774E-03
   0.188E+02 0.228E+01 -.171E+02   -.191E+02 -.184E+01 0.175E+02   0.280E+00 -.357E+00 -.304E+00   0.723E-03 0.139E-02 0.269E-03
   0.199E+02 -.189E+02 -.185E+01   -.202E+02 0.192E+02 0.218E+01   0.209E+00 -.246E+00 -.219E+00   0.348E-03 -.462E-03 -.680E-03
   -.505E+01 -.417E+01 -.235E+01   0.504E+01 0.416E+01 0.255E+01   0.191E-01 -.771E-02 -.153E+00   -.325E-03 -.739E-03 -.316E-03
   -.383E+02 -.379E+02 -.410E+02   0.381E+02 0.377E+02 0.414E+02   0.138E+00 0.160E+00 -.369E+00   -.411E-03 0.826E-03 -.912E-05
   0.393E+02 0.389E+02 -.417E+02   -.391E+02 -.387E+02 0.421E+02   -.170E+00 -.157E+00 -.326E+00   0.101E-02 0.154E-03 0.332E-03
   0.411E+01 0.374E+01 -.342E+01   -.411E+01 -.371E+01 0.362E+01   0.125E-01 -.996E-02 -.131E+00   0.118E-02 -.129E-02 0.487E-03
   -.426E+02 -.419E+02 -.400E+02   0.423E+02 0.417E+02 0.390E+02   0.247E+00 0.133E+00 0.719E+00   -.262E-03 -.765E-03 -.542E-03
   0.115E+03 -.113E+03 -.115E+03   -.116E+03 0.113E+03 0.116E+03   -.213E+00 0.203E+00 0.289E+00   0.105E-02 -.113E-03 -.651E-03
   0.432E+02 0.413E+02 -.399E+02   -.430E+02 -.410E+02 0.390E+02   -.189E+00 -.248E+00 0.718E+00   0.311E-03 0.622E-03 -.122E-02
   0.377E+02 -.455E+02 0.393E+02   -.369E+02 0.452E+02 -.391E+02   -.565E+00 0.271E+00 -.112E+00   0.933E-03 -.372E-03 -.326E-03
   0.476E+02 -.364E+02 0.383E+02   -.472E+02 0.356E+02 -.381E+02   -.303E+00 0.571E+00 -.801E-01   0.155E-03 -.732E-04 -.413E-03
   0.517E+01 -.541E+01 0.809E+01   -.520E+01 0.542E+01 -.787E+01   0.213E-01 0.313E-02 -.192E+00   0.821E-03 -.150E-03 -.141E-03
   -.201E+02 -.734E+00 -.169E+02   0.204E+02 0.274E+00 0.173E+02   -.228E+00 0.342E+00 -.307E+00   -.113E-02 0.864E-03 0.258E-03
   0.156E+01 0.181E+02 -.159E+02   -.111E+01 -.184E+02 0.163E+02   -.351E+00 0.261E+00 -.338E+00   -.699E-03 0.374E-04 0.155E-03
   -.435E+02 -.397E+02 -.393E+02   0.433E+02 0.395E+02 0.384E+02   0.169E+00 0.173E+00 0.695E+00   -.625E-03 0.679E-03 -.232E-03
   -.115E+03 0.116E+03 -.116E+03   0.115E+03 -.116E+03 0.116E+03   0.192E+00 -.198E+00 0.320E+00   0.857E-04 -.919E-03 0.641E-03
   0.417E+02 0.422E+02 -.407E+02   -.414E+02 -.420E+02 0.397E+02   -.227E+00 -.171E+00 0.740E+00   0.104E-02 -.551E-03 -.484E-03
   -.121E+02 -.126E+02 -.924E+00   0.120E+02 0.125E+02 0.397E+00   0.526E-01 0.672E-01 0.413E+00   -.199E-03 -.678E-04 -.473E-03
   -.120E+03 -.119E+03 0.114E+03   0.118E+03 0.118E+03 -.113E+03   0.114E+01 0.115E+01 -.878E+00   -.594E-03 0.989E-03 -.237E-03
   0.120E+03 0.118E+03 0.112E+03   -.118E+03 -.117E+03 -.111E+03   -.112E+01 -.110E+01 -.793E+00   -.321E-04 0.494E-03 0.124E-03
   0.120E+02 0.113E+02 -.268E+00   -.119E+02 -.112E+02 -.243E+00   -.425E-01 -.492E-01 0.406E+00   -.133E-03 -.100E-02 -.222E-03
   -.289E+01 -.121E+02 0.144E+02   0.329E+01 0.120E+02 -.142E+02   -.310E+00 0.416E-01 -.145E+00   -.821E-03 -.859E-03 0.824E-03
   0.406E+02 -.394E+02 0.459E+02   -.399E+02 0.387E+02 -.451E+02   -.554E+00 0.542E+00 -.662E+00   0.216E-03 0.837E-03 0.263E-03
   0.120E+02 0.281E+01 0.142E+02   -.119E+02 -.323E+01 -.140E+02   -.472E-01 0.332E+00 -.113E+00   0.687E-03 0.119E-02 0.905E-03
   -.181E+02 0.185E+02 -.247E+01   0.184E+02 -.187E+02 0.272E+01   -.262E+00 0.204E+00 -.168E+00   -.263E-03 -.853E-03 -.110E-02
   -.455E+02 0.375E+02 0.382E+02   0.452E+02 -.368E+02 -.381E+02   0.215E+00 -.581E+00 -.789E-01   -.292E-03 0.104E-02 0.257E-03
   -.383E+02 0.452E+02 0.375E+02   0.375E+02 -.448E+02 -.374E+02   0.570E+00 -.259E+00 -.446E-01   -.623E-03 -.975E-03 0.442E-03
   -.129E+02 -.175E+01 0.148E+02   0.128E+02 0.209E+01 -.146E+02   0.643E-01 -.305E+00 -.150E+00   -.535E-03 0.754E-03 0.582E-03
   -.403E+02 0.405E+02 0.474E+02   0.396E+02 -.398E+02 -.465E+02   0.555E+00 -.589E+00 -.718E+00   -.627E-03 0.738E-03 0.649E-03
   0.295E+01 0.117E+02 0.154E+02   -.335E+01 -.116E+02 -.153E+02   0.316E+00 -.769E-01 -.154E+00   -.336E-05 -.101E-02 0.244E-03
   -.532E+01 0.445E+01 0.652E+01   0.536E+01 -.446E+01 -.635E+01   -.287E-01 0.379E-01 -.142E+00   -.321E-03 -.721E-03 0.885E-03
   -.779E+00 -.775E+00 0.230E+01   0.905E+00 0.850E+00 -.237E+01   -.110E+00 -.682E-01 0.794E-01   0.779E-05 0.606E-03 -.440E-03
   -.394E+02 0.391E+02 0.908E+01   0.402E+02 -.398E+02 -.943E+01   -.614E+00 0.595E+00 0.288E+00   -.509E-03 -.407E-04 0.189E-03
   -.287E+02 -.116E+02 0.277E+02   0.287E+02 0.126E+02 -.279E+02   -.418E-01 -.879E+00 0.173E+00   -.202E-03 0.518E-03 -.211E-04
   0.271E+02 0.272E+02 0.145E+02   -.271E+02 -.272E+02 -.157E+02   -.447E-01 0.105E-01 0.104E+01   0.177E-03 0.242E-04 -.166E-03
   0.181E+00 -.516E-01 0.547E+01   -.188E+00 0.642E-01 -.597E+01   0.969E-02 -.368E-01 0.424E+00   -.721E-04 -.370E-03 -.496E-03
   -.267E+02 -.271E+02 0.149E+02   0.266E+02 0.271E+02 -.162E+02   0.106E+00 0.538E-02 0.108E+01   -.446E-03 0.101E-03 -.928E-04
   0.269E+02 0.123E+02 0.274E+02   -.268E+02 -.133E+02 -.276E+02   -.789E-01 0.877E+00 0.137E+00   0.260E-03 0.368E-03 0.444E-03
   0.720E+00 0.752E+01 0.784E+01   -.111E+01 -.754E+01 -.797E+01   0.357E+00 -.322E-02 0.114E+00   0.682E-04 0.458E-04 0.901E-04
   -.786E+01 -.219E+01 0.813E+01   0.784E+01 0.273E+01 -.828E+01   0.115E-01 -.492E+00 0.137E+00   -.242E-03 -.449E-03 0.199E-03
   -.375E+00 0.758E+00 -.236E+01   0.425E+00 -.846E+00 0.270E+01   -.458E-01 0.565E-01 -.311E+00   -.111E-03 0.895E-03 0.127E-03
   -.796E+01 0.706E+01 -.646E+01   0.794E+01 -.701E+01 0.712E+01   0.458E-02 -.497E-01 -.568E+00   -.392E-03 0.213E-03 0.221E-03
   -.410E+02 -.546E+01 -.381E+02   0.419E+02 0.550E+01 0.386E+02   -.737E+00 -.366E-01 -.467E+00   -.540E-03 0.236E-03 -.511E-04
   0.529E+00 -.164E+00 0.331E+01   -.580E+00 0.122E+00 -.351E+01   0.388E-01 0.173E-01 0.175E+00   -.494E-04 -.575E-03 -.243E-03
   0.397E+02 -.384E+02 0.757E+01   -.404E+02 0.390E+02 -.772E+01   0.636E+00 -.562E+00 0.126E+00   0.676E-04 0.242E-03 -.580E-03
   0.110E+02 0.269E+02 0.279E+02   -.118E+02 -.268E+02 -.281E+02   0.752E+00 -.727E-01 0.181E+00   0.637E-04 -.279E-03 0.202E-03
   0.841E+01 0.231E+01 0.701E+01   -.843E+01 -.290E+01 -.702E+01   -.137E-01 0.491E+00 0.238E-01   0.213E-03 -.626E-03 -.193E-06
   -.258E+01 -.675E+01 0.749E+01   0.316E+01 0.670E+01 -.754E+01   -.487E+00 0.198E-01 0.370E-01   0.350E-04 0.302E-03 -.314E-03
   -.519E-01 -.547E-01 -.515E+01   0.995E-01 0.930E-01 0.634E+01   -.550E-01 -.347E-01 -.104E+01   -.139E-03 0.535E-03 0.473E-03
   0.762E+01 0.745E+01 0.107E+01   -.763E+01 -.749E+01 -.133E+01   0.926E-02 0.286E-01 0.209E+00   0.548E-03 -.915E-04 0.298E-03
   0.207E-01 0.591E+00 0.288E+00   -.342E-01 -.646E+00 -.271E+00   0.190E-01 0.311E-02 -.204E-01   0.168E-03 -.504E-03 0.137E-03
   -.759E+01 -.724E+01 0.174E+01   0.756E+01 0.723E+01 -.212E+01   0.426E-01 -.101E-01 0.329E+00   -.258E-03 0.219E-03 0.333E-04
   0.402E+02 0.592E+01 -.393E+02   -.410E+02 -.592E+01 0.400E+02   0.716E+00 -.695E-02 -.552E+00   0.235E-03 0.408E-03 0.181E-03
   -.551E+01 0.642E+01 -.741E+01   0.594E+01 -.631E+01 0.727E+01   -.370E+00 -.113E+00 0.121E+00   -.156E-04 -.131E-03 -.323E-03
   -.720E+01 0.561E+01 -.666E+01   0.708E+01 -.606E+01 0.644E+01   0.107E+00 0.371E+00 0.199E+00   -.149E-03 -.570E-03 -.101E-03
   -.113E+02 -.270E+02 0.272E+02   0.123E+02 0.270E+02 -.273E+02   -.852E+00 0.231E-01 0.101E+00   -.302E-03 -.205E-04 0.920E-04
   0.918E+00 -.541E+00 -.166E+01   -.974E+00 0.617E+00 0.191E+01   0.413E-01 -.105E+00 -.236E+00   -.226E-03 -.436E-03 0.225E-03
   0.869E+01 -.804E+01 -.811E+01   -.875E+01 0.805E+01 0.894E+01   0.464E-01 -.819E-02 -.696E+00   0.361E-03 0.304E-03 0.194E-04
   0.580E+01 0.410E+02 -.386E+02   -.581E+01 -.419E+02 0.391E+02   0.242E-02 0.764E+00 -.469E+00   0.412E-03 -.334E-05 -.132E-03
   0.819E+01 -.688E+01 -.749E+01   -.826E+01 0.743E+01 0.739E+01   0.583E-01 -.483E+00 0.766E-01   0.364E-03 -.704E-03 -.431E-04
   0.727E+01 -.812E+01 -.719E+01   -.788E+01 0.818E+01 0.708E+01   0.499E+00 -.558E-01 0.106E+00   0.120E-03 0.128E-03 -.371E-03
   -.540E+01 -.401E+02 -.391E+02   0.537E+01 0.409E+02 0.396E+02   0.202E-01 -.732E+00 -.486E+00   0.265E-03 0.388E-04 0.842E-04
   0.152E+02 -.152E+02 -.166E+02   -.146E+02 0.146E+02 0.160E+02   -.593E+00 0.531E+00 0.480E+00   0.167E-03 -.957E-04 0.332E-04
   -.168E+00 0.398E+00 -.174E+02   0.198E+00 -.398E+00 0.174E+02   -.241E-01 -.271E-01 -.281E-01   -.276E-03 0.764E-03 -.339E-03
   0.245E+01 -.173E+02 0.142E+01   -.239E+01 0.175E+02 -.143E+01   -.385E-01 -.164E+00 0.480E-02   0.702E-04 0.307E-03 -.361E-03
   -.183E+02 -.179E+02 -.144E+02   0.183E+02 0.179E+02 0.141E+02   -.401E-01 -.327E-02 0.300E+00   -.122E-03 -.722E-04 -.113E-03
   0.809E-01 0.195E+00 -.888E+02   -.418E-01 -.195E+00 0.901E+02   -.373E-01 0.868E-02 -.110E+01   0.185E-03 -.195E-03 0.237E-03
   0.176E+02 0.171E+02 -.137E+02   -.176E+02 -.171E+02 0.133E+02   0.220E-01 -.714E-02 0.362E+00   0.730E-03 -.488E-03 -.817E-04
   -.706E+00 0.125E+00 -.201E+01   0.808E+00 -.131E+00 0.193E+01   -.986E-01 -.141E-01 0.943E-01   0.886E-04 -.415E-03 -.402E-03
   -.198E+02 -.798E+02 0.191E+02   0.210E+02 0.800E+02 -.201E+02   -.103E+01 -.108E+00 0.896E+00   0.870E-04 0.375E-03 -.389E-03
   0.804E+02 0.199E+02 0.199E+02   -.805E+02 -.210E+02 -.210E+02   0.864E-01 0.985E+00 0.984E+00   0.711E-04 -.872E-04 -.414E-03
   -.219E+01 0.166E+02 0.235E+01   0.209E+01 -.166E+02 -.244E+01   0.819E-01 0.256E-01 0.748E-01   -.341E-04 -.103E-03 -.380E-03
   0.128E+02 -.128E+02 0.175E+02   -.123E+02 0.123E+02 -.175E+02   -.435E+00 0.432E+00 0.113E-01   0.203E-03 -.719E-04 -.234E-03
   0.101E+01 0.658E-01 0.167E+02   -.115E+01 -.912E-01 -.169E+02   0.119E+00 0.278E-01 0.218E+00   0.859E-04 0.559E-03 -.624E-04
   0.131E+01 0.171E+01 -.233E+01   -.138E+01 -.218E+01 0.257E+01   0.498E-01 0.392E+00 -.189E+00   0.214E-03 0.267E-03 -.654E-04
   -.157E+02 0.162E+02 -.158E+02   0.151E+02 -.156E+02 0.152E+02   0.530E+00 -.485E+00 0.512E+00   -.611E-03 0.261E-03 -.243E-03
   -.203E+00 -.127E+01 -.178E+02   0.258E+00 0.133E+01 0.178E+02   -.622E-01 -.630E-01 -.258E-01   0.176E-03 -.298E-03 -.116E-03
   -.803E+02 -.191E+02 0.188E+02   0.804E+02 0.202E+02 -.199E+02   -.699E-01 -.986E+00 0.879E+00   -.133E-03 0.980E-05 0.694E-04
   0.195E+02 0.792E+02 0.196E+02   -.207E+02 -.792E+02 -.207E+02   0.103E+01 -.162E-01 0.982E+00   0.227E-03 -.363E-03 0.332E-03
   0.175E+02 -.350E+01 0.196E+01   -.176E+02 0.349E+01 -.203E+01   0.839E-01 -.161E-01 0.723E-01   0.256E-03 -.450E-03 -.301E-03
   -.708E+00 -.578E+00 -.178E+01   -.960E+00 -.110E+01 0.363E+01   0.147E+01 0.147E+01 -.162E+01   -.271E-03 0.268E-03 0.302E-04
   0.946E+00 -.103E+01 0.747E+02   -.101E+01 0.110E+01 -.740E+02   0.612E-01 -.557E-01 -.717E+00   -.775E-05 0.311E-03 0.319E-03
   0.161E+01 0.420E+00 -.294E+00   0.181E-01 0.123E+01 0.197E+01   -.144E+01 -.144E+01 -.145E+01   0.277E-03 -.173E-03 0.146E-03
   0.624E-01 0.918E-01 -.536E+01   -.104E+00 -.127E+00 0.615E+01   0.485E-01 0.739E-02 -.668E+00   0.168E-03 -.493E-03 -.164E-04
   -.195E+01 -.187E+02 -.228E+01   0.205E+01 0.190E+02 0.233E+01   -.976E-01 -.266E+00 -.389E-01   -.119E-03 0.274E-04 0.221E-03
   0.185E+02 0.225E+01 -.100E+01   -.187E+02 -.233E+01 0.898E+00   0.222E+00 0.583E-01 0.718E-01   0.324E-03 0.739E-03 0.744E-03
   -.164E+01 -.550E+00 -.179E+01   0.171E+01 0.800E+00 0.200E+01   -.482E-01 -.231E+00 -.201E+00   -.163E-03 0.173E-03 0.340E-03
   -.184E+02 0.176E+01 0.194E+01   0.186E+02 -.166E+01 -.199E+01   -.166E+00 -.994E-01 0.273E-01   -.244E-03 -.611E-03 -.179E-03
   -.132E+02 0.129E+02 0.163E+02   0.127E+02 -.124E+02 -.163E+02   0.412E+00 -.389E+00 -.449E-01   -.279E-03 -.267E-04 0.273E-03
   -.321E+00 -.563E+00 0.176E+02   0.342E+00 0.626E+00 -.179E+02   -.182E-01 -.766E-01 0.270E+00   0.494E-04 -.658E-03 0.223E-03
   -.181E+02 -.970E+00 -.290E+01   0.183E+02 0.964E+00 0.301E+01   -.143E+00 -.154E-01 -.957E-01   -.459E-03 0.594E-03 0.274E-03
   0.235E+01 0.171E+02 -.163E+01   -.246E+01 -.173E+02 0.163E+01   0.898E-01 0.121E+00 -.207E-01   0.365E-04 -.427E-04 0.158E-03
   -.161E+01 -.173E+01 -.157E+01   0.206E+01 0.186E+01 0.175E+01   -.385E+00 -.142E+00 -.155E+00   0.182E-03 -.657E-03 0.192E-03
   0.307E+00 0.226E+01 -.285E+01   -.623E+00 -.244E+01 0.318E+01   0.282E+00 0.122E+00 -.296E+00   -.345E-03 -.234E-03 0.291E-03
 -----------------------------------------------------------------------------------------------
   0.180E+00 0.451E+00 0.476E+01   0.231E-12 -.302E-12 0.238E-12   -.179E+00 -.105E+01 -.269E+01   0.960E-03 -.161E-02 0.875E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36795      0.02960     -0.01482        -0.020099      0.014245     -0.003961
      8.06079      2.72919     -0.01784         0.003197     -0.017669      0.003979
      8.06458      0.02886      2.67073        -0.024186      0.010537      0.035477
      0.00819      0.04115     10.72814         0.013511     -0.017372     -0.001187
      2.68721      2.71555     -0.01447         0.020898     -0.021790     -0.022279
      5.37840      5.40208     -0.01223        -0.013272     -0.009730      0.015394
      8.05601      8.08587     -0.00119         0.019441      0.019164      0.030589
      2.68644      0.03732      2.66639        -0.007302     -0.010721     -0.015600
      5.43457      2.65613      2.59370        -0.019492      0.000888     -0.020722
      8.05538      5.40505      2.66605        -0.031676      0.023147     -0.014323
      5.37336      0.03843      5.35280         0.026959      0.040519      0.014889
      8.04933      2.71991      5.34906        -0.038444     -0.043876      0.032312
      8.04973      0.04616      8.04042         0.007956      0.016759     -0.027532
      0.00298      5.39838     -0.01245         0.005897     -0.009943      0.010572
      2.69985      8.08706     -0.00736        -0.006328      0.039733     -0.010080
      0.01074      2.71350      2.66327         0.006137     -0.039696     -0.004347
      2.63350      5.45662      2.59819         0.001733      0.000340      0.002845
      5.38136      8.07727      2.66731         0.001056      0.018656      0.016262
     -0.01304      0.01423      5.35036        -0.010541      0.012990      0.007826
      2.58516      2.61045      5.43642         0.033738      0.010894     -0.002789
      5.47805      5.50474      5.43919        -0.005995     -0.005226      0.009291
      8.07792      8.10464      5.35166        -0.015206      0.027507      0.015426
      2.69120      0.01433      8.06111         0.002232      0.013665      0.001452
      5.37752      2.71433      8.01893        -0.015898     -0.026755      0.003991
      8.07589      5.40424      8.05982        -0.000033      0.013832     -0.009789
      0.00596      8.08805      2.67481        -0.012498      0.020053      0.029171
      0.01527      5.40206      5.35383         0.011204      0.007142      0.022271
      2.68901      8.07278      5.35865         0.006267      0.009420      0.006351
     -0.01142      2.72637      8.05600        -0.012510     -0.045842      0.003468
      2.68561      5.40613      8.02791         0.001869     -0.019266     -0.011777
      5.37268      8.10108      8.06461         0.005991      0.034137     -0.032125
      0.01246      8.08139      8.04562         0.003878      0.040353     -0.007734
      9.39394      4.05285      4.01179         0.007465      0.017366      0.023534
      1.30162      6.79027      4.05022        -0.003418      0.005648     -0.002127
      1.33211      4.03070      6.73091        -0.022479     -0.001041      0.002782
      6.75752      6.78136      4.03991         0.003627      0.023175     -0.013852
      9.39836      9.42230      4.01319         0.008941     -0.012749     -0.002006
      1.31161      1.33303      4.03554        -0.006120     -0.008213     -0.008574
      6.73885      4.09408      6.73672         0.008182      0.001861     -0.009215
      9.42061      6.74458      6.70094         0.021334     -0.017968     -0.009328
      1.35082      9.39742      6.70145        -0.004088     -0.009288      0.000624
      9.39763      4.07118      9.37771         0.002338     -0.011814     -0.005841
      1.35881      6.73930      9.35421        -0.020121      0.004111      0.007880
      1.28104      4.02425      1.27977         0.011148     -0.005137     -0.022568
      4.03213      9.41894      4.02270        -0.001261     -0.000781      0.003249
      6.76679      1.32540      4.03741         0.004563     -0.003642      0.019165
      4.05925      6.75592      6.74151         0.010094      0.027167      0.003462
      6.71559      9.45623      6.69602        -0.042269     -0.014023      0.008897
      9.36600      1.38744      6.69309         0.026379     -0.021646     -0.010643
      4.03186      4.05243      9.27849        -0.010401      0.015740     -0.002307
      6.72005      6.74645      9.39926        -0.003084      0.000692     -0.017931
      9.39495      9.43927      9.37627         0.013172     -0.044438      0.000303
      1.34620      1.38071      9.39188         0.006234     -0.020511      0.007624
      6.77831      4.09315      1.28122         0.020198      0.011503     -0.027355
      9.37949      6.73649      1.33865         0.005433     -0.005356     -0.000732
      1.35295      9.44866      1.33725         0.005100     -0.013196      0.007272
      4.00132      1.34939      6.73007        -0.006480     -0.010925     -0.000841
      4.03238      9.41876      9.38732        -0.003985     -0.023620     -0.016003
      6.70913      1.38533      9.33953        -0.011576      0.002611      0.036850
      4.07120      6.80669      1.28605         0.004292      0.001259     -0.023039
      6.71296      9.40025      1.33742         0.003416      0.010490     -0.012127
      9.42273      1.37848      1.33220        -0.031189      0.002068     -0.000811
      3.99655      1.30911      1.27430        -0.010593     -0.006798      0.008651
      6.76276      1.33029      1.27395        -0.012930      0.005247      0.013370
      9.39627      4.05863      1.33646         0.007093     -0.012576      0.008658
      9.39917      1.37668      4.01279         0.017167     -0.001725      0.006157
      1.35451      1.37734      1.34996        -0.013036      0.012446      0.003114
      4.03083      4.05682      1.29897         0.000676      0.019398     -0.024449
      6.71538      6.73540      1.35376         0.005181      0.008189     -0.017660
      9.40081      9.42301      1.32655        -0.006388     -0.006445      0.015090
      3.97866      1.48817      4.05569         0.009904     -0.003863      0.009341
      6.59630      4.11486      4.06015         0.023782     -0.013953     -0.002972
      9.39997      6.73336      4.02046        -0.003951     -0.014521     -0.004111
      6.68381      1.40627      6.67969         0.020206      0.001570     -0.000708
      9.39985      4.06351      6.69067         0.004243      0.019735      0.024693
      9.39717      1.38810      9.37610        -0.009614     -0.013582      0.027893
      1.30786      6.78872      1.29037        -0.010111     -0.005045     -0.023128
      4.03551      9.42146      1.34589        -0.010695      0.008631     -0.001991
      1.45608      4.00323      4.05799         0.013429      0.015013     -0.003986
      4.08531      6.62530      4.06442         0.002365      0.000465      0.008230
      6.71213      9.42243      4.01577        -0.012154     -0.005509      0.013675
      1.31204      1.33990      6.72414         0.010984      0.018842     -0.008211
      4.03501      4.05133      6.42967         0.008719      0.021188     -0.051236
      6.74904      6.78217      6.72869        -0.022565      0.000167     -0.002703
      9.39810      9.43087      6.69397         0.019500     -0.015623      0.025380
      4.03587      1.37355      9.36765        -0.004633     -0.002246      0.009286
      6.71035      4.05822      9.37318         0.011619      0.000451     -0.017191
      9.40125      6.75394      9.38629         0.014712     -0.009912     -0.011369
      1.35259      9.42042      4.02118         0.011910      0.005589     -0.008304
      1.36884      6.71565      6.69356        -0.014979      0.013549     -0.006103
      4.03243      9.41743      6.70327         0.006886     -0.004857      0.004724
      1.35056      4.06831      9.37013        -0.001607     -0.010126      0.006343
      4.03126      6.73041      9.37967         0.000740      0.024010     -0.019635
      6.71429      9.43018      9.38130         0.008146     -0.022871      0.007488
      1.34760      9.42751      9.38524         0.002061     -0.030275     -0.002001
 -----------------------------------------------------------------------------------
    total drift:                               -0.014546     -0.603691     -0.014104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25367110 eV

  energy  without entropy=    -1021.25367110  energy(sigma->0) =    -1021.25367110

 d Force = 0.4845698E-02[ 0.915E-03, 0.878E-02]  d Energy = 0.4906509E-02-0.608E-04
 d Force = 0.1221327E+01[ 0.115E+01, 0.130E+01]  d Ewald  = 0.1221320E+01 0.734E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9768: real time      3.9786


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.004907  1 .order   -0.004846   -0.008776   -0.000915
  (g-gl).g = 0.704E-02      g.g   = 0.731E-02  gl.gl    = 0.109E-01
 g(Force)  = 0.731E-02   g(Stress)= 0.000E+00 ortho     =-0.285E-04
 gamma     =   0.64530
 trial     =   1.20312
 opt step  =   1.33634  (harmonic =   1.34321) maximal distance =0.00563812
 next E    = -1021.253722   (d E  =  -0.00496)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0273: real time      0.0921
    FEWALD:  cpu time      0.0046: real time      0.0046

 real space projection operators:
  total allocation   :      64503.19 KBytes
  max/ min on nodes  :       4805.62       3675.50

    ORTHCH:  cpu time      0.2141: real time      0.2141
     LOOP+:  cpu time    443.3651: real time    443.8559


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2659: real time      0.2659
    SETDIJ:  cpu time      3.7262: real time      3.7284
     EDDAV:  cpu time     25.9112: real time     25.9292
       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     29.9829: real time     30.0031

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.1017273E-02  (-0.6296420E-02)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2533794 magnetization       0.0006582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.28841026
  -Hartree energ DENC   =    -10756.78202476
  -exchange      EXHF   =      2069.62807430
  -V(xc)+E(xc)   XCENC  =      1528.30553596
  PAW double counting   =     61010.51658557   -60402.62747153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.11790034
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25265305 eV

  energy without entropy =    -1021.25265305  energy(sigma->0) =    -1021.25265305
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2964
    SETDIJ:  cpu time      3.7052: real time      3.7072
     EDDAV:  cpu time     27.3446: real time     27.3629
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0764
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4101: real time     31.4450

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.1003455E-02  (-0.4502426E-03)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2533976 magnetization       0.0006429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.28841026
  -Hartree energ DENC   =    -10756.78220090
  -exchange      EXHF   =      2069.62818362
  -V(xc)+E(xc)   XCENC  =      1528.30542584
  PAW double counting   =     61010.50133794   -60402.61209645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.11885429
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25365651 eV

  energy without entropy =    -1021.25365651  energy(sigma->0) =    -1021.25365651
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2958
    SETDIJ:  cpu time      3.7079: real time      3.7092
     EDDAV:  cpu time     27.7696: real time     27.7890
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.8338: real time     31.8725

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.7273460E-04  (-0.4187471E-04)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2533447 magnetization       0.0005917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.28841026
  -Hartree energ DENC   =    -10756.78101227
  -exchange      EXHF   =      2069.62842813
  -V(xc)+E(xc)   XCENC  =      1528.30545670
  PAW double counting   =     61010.48104640   -60402.59172636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12046957
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25372924 eV

  energy without entropy =    -1021.25372924  energy(sigma->0) =    -1021.25372924
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2959
    SETDIJ:  cpu time      3.7132: real time      3.7144
     EDDAV:  cpu time     28.1309: real time     28.1498
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2039: real time     32.2396

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.1080051E-05  (-0.9745503E-05)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2533467 magnetization       0.0005411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.28841026
  -Hartree energ DENC   =    -10756.77915623
  -exchange      EXHF   =      2069.62808299
  -V(xc)+E(xc)   XCENC  =      1528.30540019
  PAW double counting   =     61010.46763734   -60402.57839253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12184766
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25372816 eV

  energy without entropy =    -1021.25372816  energy(sigma->0) =    -1021.25372816
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2946
    SETDIJ:  cpu time      3.7125: real time      3.7143
     EDDAV:  cpu time     28.0057: real time     28.0253
       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     32.0778: real time     32.1127

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.1913333E-05  (-0.3715413E-05)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2533832 magnetization       0.0005165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.28841026
  -Hartree energ DENC   =    -10756.77855199
  -exchange      EXHF   =      2069.62820960
  -V(xc)+E(xc)   XCENC  =      1528.30539922
  PAW double counting   =     61010.45764534   -60402.56844146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12253853
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25373008 eV

  energy without entropy =    -1021.25373008  energy(sigma->0) =    -1021.25373008
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2955
    SETDIJ:  cpu time      3.7058: real time      3.7078
     EDDAV:  cpu time     26.7014: real time     26.7210
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.7842: real time     30.8059

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.7494846E-06  (-0.1318525E-05)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2533702 magnetization       0.0005069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.28841026
  -Hartree energ DENC   =    -10756.77863154
  -exchange      EXHF   =      2069.62831898
  -V(xc)+E(xc)   XCENC  =      1528.30541392
  PAW double counting   =     61010.45049692   -60402.56121807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12265878
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25373083 eV

  energy without entropy =    -1021.25373083  energy(sigma->0) =    -1021.25373083
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2943
    SETDIJ:  cpu time      3.7011: real time      3.7027
     EDDAV:  cpu time     26.1482: real time     26.1688
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.1293: real time     30.1668

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.7327399E-06  (-0.7612803E-06)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2533702 magnetization       0.0005069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.28841026
  -Hartree energ DENC   =    -10756.77847400
  -exchange      EXHF   =      2069.62821935
  -V(xc)+E(xc)   XCENC  =      1528.30540698
  PAW double counting   =     61010.44742739   -60402.55813437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12272466
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25373156 eV

  energy without entropy =    -1021.25373156  energy(sigma->0) =    -1021.25373156
  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 -73.5915       2 -73.5979       3 -73.6124       4 -73.6533       5 -73.6544
       6 -73.6502       7 -73.6677       8 -73.6509       9 -69.8275      10 -73.6508
      11 -73.7343      12 -73.7336      13 -73.6713      14 -73.6023      15 -73.6000
      16 -73.6481      17 -69.8346      18 -73.6409      19 -73.6558      20 -73.5297
      21 -73.5271      22 -73.6528      23 -73.6730      24 -73.6946      25 -73.6819
      26 -73.6184      27 -73.7394      28 -73.7374      29 -73.6736      30 -73.7030
      31 -73.6841      32 -73.6897      33 -61.3074      34 -61.1802      35 -61.3318
      36 -61.3046      37 -61.3768      38 -61.3059      39 -61.3268      40 -61.2553
      41 -61.2541      42 -61.3823      43 -61.2218      44 -61.1436      45 -61.2871
      46 -61.1574      47 -61.3321      48 -61.2399      49 -61.2398      50 -61.2923
      51 -61.2815      52 -61.2100      53 -61.2586      54 -61.1423      55 -61.2288
      56 -61.2167      57 -61.3167      58 -61.3765      59 -61.2122      60 -61.1430
      61 -61.2271      62 -61.2263      63 -61.1342      64 -61.2826      65 -61.1822
      66 -61.2067      67 -61.2394      68 -61.0170      69 -61.2398      70 -61.2813
      71 -61.1490      72 -61.1545      73 -61.2193      74 -61.3099      75 -61.2584
      76 -61.2904      77 -61.3016      78 -61.1731      79 -61.1540      80 -61.1524
      81 -61.2053      82 -61.4802      83 -61.2451      84 -61.4877      85 -61.3163
      86 -61.1965      87 -61.2123      88 -61.3134      89 -61.2099      90 -61.3242
      91 -61.2479      92 -61.2171      93 -61.2179      94 -61.3035      95 -61.2923



 E-fermi :   7.9392     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9609718327

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5291      1.00000
      2     -30.3881      1.00000
      3     -30.3843      1.00000
      4     -30.3794      1.00000
      5     -30.3755      1.00000
      6     -30.3706      1.00000
      7     -30.3417      1.00000
      8     -30.3172      1.00000
      9     -30.3118      1.00000
     10     -30.3110      1.00000
     11     -30.3085      1.00000
     12     -30.3026      1.00000
     13     -30.2971      1.00000
     14     -30.2867      1.00000
     15     -30.2823      1.00000
     16     -30.2786      1.00000
     17     -30.2706      1.00000
     18     -30.2638      1.00000
     19     -30.2632      1.00000
     20     -30.2584      1.00000
     21     -30.2529      1.00000
     22     -30.2254      1.00000
     23     -30.2200      1.00000
     24     -30.2106      1.00000
     25     -30.2072      1.00000
     26     -30.1925      1.00000
     27     -30.1897      1.00000
     28     -30.1866      1.00000
     29     -30.1791      1.00000
     30     -30.1666      1.00000
     31     -28.3467      1.00000
     32     -27.9280      1.00000
     33     -16.1045      1.00000
     34     -16.0427      1.00000
     35     -16.0386      1.00000
     36     -15.7728      1.00000
     37     -15.6941      1.00000
     38     -15.6845      1.00000
     39     -15.6781      1.00000
     40     -15.4096      1.00000
     41     -15.3108      1.00000
     42     -15.3022      1.00000
     43     -15.2814      1.00000
     44     -15.2784      1.00000
     45     -15.2520      1.00000
     46     -15.2430      1.00000
     47     -15.2388      1.00000
     48     -15.2069      1.00000
     49     -15.1836      1.00000
     50     -15.1759      1.00000
     51     -15.1670      1.00000
     52     -15.1639      1.00000
     53     -15.1566      1.00000
     54     -15.1468      1.00000
     55     -15.1413      1.00000
     56     -15.1395      1.00000
     57     -15.1385      1.00000
     58     -15.1295      1.00000
     59     -15.1149      1.00000
     60     -15.1040      1.00000
     61     -15.1005      1.00000
     62     -15.0954      1.00000
     63     -15.0749      1.00000
     64     -15.0177      1.00000
     65     -15.0052      1.00000
     66     -14.9263      1.00000
     67     -14.9005      1.00000
     68     -14.8715      1.00000
     69     -14.5855      1.00000
     70     -14.4441      1.00000
     71     -14.4401      1.00000
     72     -14.4302      1.00000
     73     -14.3812      1.00000
     74     -14.3447      1.00000
     75     -14.3403      1.00000
     76     -14.3175      1.00000
     77     -14.2682      1.00000
     78     -14.2644      1.00000
     79     -14.2543      1.00000
     80     -14.2307      1.00000
     81     -13.8407      1.00000
     82     -13.2826      1.00000
     83     -13.1817      1.00000
     84     -13.1721      1.00000
     85     -13.1567      1.00000
     86     -13.1533      1.00000
     87     -13.1168      1.00000
     88     -13.1150      1.00000
     89     -12.9951      1.00000
     90     -12.7802      1.00000
     91     -12.7740      1.00000
     92     -12.7607      1.00000
     93     -12.7386      1.00000
     94     -12.7355      1.00000
     95     -12.3354      1.00000
     96     -12.0671      1.00000
     97     -12.0616      1.00000
     98     -12.0409      1.00000
     99     -12.0399      1.00000
    100     -12.0351      1.00000
    101     -12.0327      1.00000
    102     -12.0030      1.00000
    103     -11.9792      1.00000
    104     -11.9679      1.00000
    105     -11.9505      1.00000
    106     -11.8965      1.00000
    107     -11.8771      1.00000
    108     -11.7065      1.00000
    109     -11.6989      1.00000
    110     -11.6977      1.00000
    111     -11.6889      1.00000
    112     -11.6776      1.00000
    113     -11.6730      1.00000
    114     -11.6627      1.00000
    115     -11.6613      1.00000
    116     -11.6594      1.00000
    117     -11.6461      1.00000
    118     -11.6380      1.00000
    119     -11.6261      1.00000
    120     -11.6220      1.00000
    121     -11.6138      1.00000
    122     -11.6117      1.00000
    123     -11.6065      1.00000
    124     -11.6027      1.00000
    125     -11.6004      1.00000
    126     -11.5937      1.00000
    127     -11.5926      1.00000
    128     -11.5908      1.00000
    129     -11.5905      1.00000
    130     -11.5880      1.00000
    131     -11.5817      1.00000
    132     -11.5675      1.00000
    133     -11.5634      1.00000
    134     -11.3993      1.00000
    135     -11.3822      1.00000
    136     -11.3473      1.00000
    137     -11.3281      1.00000
    138     -11.0458      1.00000
    139     -11.0015      1.00000
    140     -10.9325      1.00000
    141     -10.9303      1.00000
    142     -10.6860      1.00000
    143     -10.3817      1.00000
    144     -10.0787      1.00000
    145     -10.0764      1.00000
    146     -10.0513      1.00000
    147     -10.0296      1.00000
    148     -10.0167      1.00000
    149      -9.9809      1.00000
    150      -9.9617      1.00000
    151      -9.9379      1.00000
    152      -9.9349      1.00000
    153      -9.9113      1.00000
    154      -9.8472      1.00000
    155      -9.6480      1.00000
    156      -9.6048      1.00000
    157      -9.5722      1.00000
    158      -9.5605      1.00000
    159      -9.5590      1.00000
    160      -9.5170      1.00000
    161      -9.5098      1.00000
    162      -9.4989      1.00000
    163      -9.4960      1.00000
    164      -9.4480      1.00000
    165      -9.4326      1.00000
    166      -9.4271      1.00000
    167      -9.4198      1.00000
    168      -9.3724      1.00000
    169      -9.3699      1.00000
    170      -9.3522      1.00000
    171      -9.2923      1.00000
    172      -9.2904      1.00000
    173      -9.2795      1.00000
    174      -9.2506      1.00000
    175      -9.2429      1.00000
    176      -9.2319      1.00000
    177      -9.2121      1.00000
    178      -9.1635      1.00000
    179      -9.0238      1.00000
    180      -9.0182      1.00000
    181      -9.0080      1.00000
    182      -8.8722      1.00000
    183      -8.8685      1.00000
    184      -8.7895      1.00000
    185      -8.6082      1.00000
    186      -8.4280      1.00000
    187      -8.4109      1.00000
    188      -8.4067      1.00000
    189      -7.7806      1.00000
    190      -7.6757      1.00000
    191      -7.6669      1.00000
    192       0.2623      1.00000
    193       0.2638      1.00000
    194       0.2674      1.00000
    195       0.2694      1.00000
    196       0.2756      1.00000
    197       0.2867      1.00000
    198       1.1730      1.00000
    199       1.1878      1.00000
    200       1.1914      1.00000
    201       1.2001      1.00000
    202       1.2197      1.00000
    203       1.2507      1.00000
    204       1.2532      1.00000
    205       1.2558      1.00000
    206       1.2623      1.00000
    207       1.2628      1.00000
    208       1.2899      1.00000
    209       1.3223      1.00000
    210       1.3270      1.00000
    211       1.3335      1.00000
    212       1.3432      1.00000
    213       1.3455      1.00000
    214       1.3500      1.00000
    215       1.3607      1.00000
    216       1.3751      1.00000
    217       1.3773      1.00000
    218       1.3863      1.00000
    219       1.4065      1.00000
    220       1.4283      1.00000
    221       1.4616      1.00000
    222       1.4644      1.00000
    223       1.4694      1.00000
    224       1.5856      1.00000
    225       1.5954      1.00000
    226       1.6016      1.00000
    227       1.6283      1.00000
    228       1.6333      1.00000
    229       1.6374      1.00000
    230       1.6401      1.00000
    231       1.6469      1.00000
    232       1.6761      1.00000
    233       1.6768      1.00000
    234       1.6828      1.00000
    235       1.6847      1.00000
    236       1.6958      1.00000
    237       1.6966      1.00000
    238       1.7194      1.00000
    239       1.7224      1.00000
    240       1.7272      1.00000
    241       1.7282      1.00000
    242       1.7426      1.00000
    243       1.7499      1.00000
    244       1.7941      1.00000
    245       1.8141      1.00000
    246       1.8186      1.00000
    247       1.8621      1.00000
    248       1.8716      1.00000
    249       1.8982      1.00000
    250       1.9126      1.00000
    251       1.9829      1.00000
    252       1.9864      1.00000
    253       2.0120      1.00000
    254       2.0137      1.00000
    255       2.0311      1.00000
    256       2.0418      1.00000
    257       2.0978      1.00000
    258       2.1068      1.00000
    259       2.1302      1.00000
    260       2.1502      1.00000
    261       2.1873      1.00000
    262       2.1908      1.00000
    263       2.2424      1.00000
    264       2.2512      1.00000
    265       2.2523      1.00000
    266       2.4919      1.00000
    267       2.4982      1.00000
    268       2.5069      1.00000
    269       2.5125      1.00000
    270       2.5168      1.00000
    271       2.5185      1.00000
    272       2.5410      1.00000
    273       2.5503      1.00000
    274       2.5669      1.00000
    275       2.6655      1.00000
    276       2.6872      1.00000
    277       2.6968      1.00000
    278       2.8868      1.00000
    279       2.9666      1.00000
    280       2.9750      1.00000
    281       2.9798      1.00000
    282       3.0044      1.00000
    283       3.0177      1.00000
    284       3.0346      1.00000
    285       3.0463      1.00000
    286       3.0729      1.00000
    287       3.0858      1.00000
    288       3.1166      1.00000
    289       3.1344      1.00000
    290       3.1360      1.00000
    291       3.1626      1.00000
    292       3.1823      1.00000
    293       3.1988      1.00000
    294       3.2014      1.00000
    295       3.2246      1.00000
    296       3.2375      1.00000
    297       3.2398      1.00000
    298       3.2716      1.00000
    299       3.2809      1.00000
    300       3.2826      1.00000
    301       3.3010      1.00000
    302       3.3054      1.00000
    303       3.3112      1.00000
    304       3.3235      1.00000
    305       3.3301      1.00000
    306       3.3346      1.00000
    307       3.3405      1.00000
    308       3.3619      1.00000
    309       3.3642      1.00000
    310       3.3809      1.00000
    311       3.3824      1.00000
    312       3.3933      1.00000
    313       3.4491      1.00000
    314       3.4519      1.00000
    315       3.4608      1.00000
    316       3.4623      1.00000
    317       3.4728      1.00000
    318       3.5228      1.00000
    319       3.5267      1.00000
    320       3.5337      1.00000
    321       3.5545      1.00000
    322       3.5804      1.00000
    323       3.6014      1.00000
    324       3.6118      1.00000
    325       3.6222      1.00000
    326       3.6296      1.00000
    327       3.6699      1.00000
    328       3.7174      1.00000
    329       3.7240      1.00000
    330       3.7373      1.00000
    331       3.7499      1.00000
    332       3.7914      1.00000
    333       3.7955      1.00000
    334       3.8023      1.00000
    335       3.8429      1.00000
    336       3.8484      1.00000
    337       3.8509      1.00000
    338       3.8728      1.00000
    339       3.8741      1.00000
    340       3.8816      1.00000
    341       3.8847      1.00000
    342       3.9060      1.00000
    343       3.9075      1.00000
    344       3.9102      1.00000
    345       3.9129      1.00000
    346       3.9157      1.00000
    347       3.9381      1.00000
    348       3.9435      1.00000
    349       3.9466      1.00000
    350       3.9830      1.00000
    351       4.0029      1.00000
    352       4.0038      1.00000
    353       4.0164      1.00000
    354       4.0967      1.00000
    355       4.1054      1.00000
    356       4.1113      1.00000
    357       4.3189      1.00000
    358       4.3619      1.00000
    359       4.3936      1.00000
    360       4.4051      1.00000
    361       4.4057      1.00000
    362       4.4230      1.00000
    363       4.4419      1.00000
    364       4.4524      1.00000
    365       4.4622      1.00000
    366       4.4688      1.00000
    367       4.4708      1.00000
    368       4.4851      1.00000
    369       4.6435      1.00000
    370       4.6453      1.00000
    371       4.6556      1.00000
    372       4.7065      1.00000
    373       4.7273      1.00000
    374       4.7280      1.00000
    375       4.7302      1.00000
    376       4.7418      1.00000
    377       4.7615      1.00000
    378       4.7777      1.00000
    379       4.7821      1.00000
    380       4.7896      1.00000
    381       7.7224      1.00000
    382       8.4645      0.00000
    383       8.4669      0.00000
    384       8.4814      0.00000
    385       8.4943      0.00000
    386       8.5516      0.00000
    387       8.5652      0.00000
    388       8.5658      0.00000
    389       8.5706      0.00000
    390       8.5719      0.00000
    391       8.5875      0.00000
    392       8.6214      0.00000
    393       8.6291      0.00000
    394       8.6403      0.00000
    395       8.6423      0.00000
    396       8.6429      0.00000
    397       8.6492      0.00000
    398       8.6527      0.00000
    399       8.6534      0.00000
    400       8.6544      0.00000
    401       8.6551      0.00000
    402       8.6586      0.00000
    403       8.6740      0.00000
    404       8.6783      0.00000
    405       8.6803      0.00000
    406       8.6837      0.00000
    407       8.6966      0.00000
    408       8.7020      0.00000
    409       8.7116      0.00000
    410       8.7158      0.00000
    411       8.7375      0.00000
    412       8.7445      0.00000
    413       8.7556      0.00000
    414       8.7625      0.00000
    415       8.7689      0.00000
    416       8.7701      0.00000
    417       8.7719      0.00000
    418       8.7742      0.00000
    419       8.7764      0.00000
    420       8.7774      0.00000
    421       8.7796      0.00000
    422       8.7836      0.00000
    423       8.7853      0.00000
    424       8.7864      0.00000
    425       8.7877      0.00000
    426       8.7893      0.00000
    427       8.7915      0.00000
    428       8.7924      0.00000
    429       8.7942      0.00000
    430       8.8021      0.00000
    431       8.8077      0.00000
    432       8.8122      0.00000
    433       8.8187      0.00000
    434       8.8230      0.00000
    435       8.8238      0.00000
    436       8.8308      0.00000
    437       8.8387      0.00000
    438       8.8437      0.00000
    439       8.8551      0.00000
    440       8.8566      0.00000
    441       8.8650      0.00000
    442       8.8652      0.00000
    443       8.8725      0.00000
    444       8.8796      0.00000
    445       8.8808      0.00000
    446       8.8855      0.00000
    447       8.8865      0.00000
    448       8.8878      0.00000
    449       8.8949      0.00000
    450       8.9018      0.00000
    451       8.9036      0.00000
    452       8.9296      0.00000
    453       8.9360      0.00000
    454       8.9505      0.00000
    455       8.9534      0.00000
    456       8.9615      0.00000
    457       8.9637      0.00000
    458       8.9675      0.00000
    459       8.9718      0.00000
    460       8.9738      0.00000
    461       8.9773      0.00000
    462       8.9787      0.00000
    463       8.9815      0.00000
    464       8.9855      0.00000
 Fermi energy:         7.9392277572

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5291      1.00000
      2     -30.3881      1.00000
      3     -30.3842      1.00000
      4     -30.3794      1.00000
      5     -30.3755      1.00000
      6     -30.3707      1.00000
      7     -30.3417      1.00000
      8     -30.3172      1.00000
      9     -30.3117      1.00000
     10     -30.3111      1.00000
     11     -30.3084      1.00000
     12     -30.3025      1.00000
     13     -30.2970      1.00000
     14     -30.2867      1.00000
     15     -30.2822      1.00000
     16     -30.2788      1.00000
     17     -30.2710      1.00000
     18     -30.2652      1.00000
     19     -30.2620      1.00000
     20     -30.2583      1.00000
     21     -30.2522      1.00000
     22     -30.2254      1.00000
     23     -30.2199      1.00000
     24     -30.2106      1.00000
     25     -30.2070      1.00000
     26     -30.1928      1.00000
     27     -30.1900      1.00000
     28     -30.1872      1.00000
     29     -30.1780      1.00000
     30     -30.1658      1.00000
     31     -28.3560      1.00000
     32     -27.9193      1.00000
     33     -16.1045      1.00000
     34     -16.0427      1.00000
     35     -16.0386      1.00000
     36     -15.7727      1.00000
     37     -15.6940      1.00000
     38     -15.6845      1.00000
     39     -15.6782      1.00000
     40     -15.4096      1.00000
     41     -15.3109      1.00000
     42     -15.3022      1.00000
     43     -15.2814      1.00000
     44     -15.2787      1.00000
     45     -15.2520      1.00000
     46     -15.2429      1.00000
     47     -15.2387      1.00000
     48     -15.2068      1.00000
     49     -15.1837      1.00000
     50     -15.1758      1.00000
     51     -15.1672      1.00000
     52     -15.1639      1.00000
     53     -15.1566      1.00000
     54     -15.1468      1.00000
     55     -15.1413      1.00000
     56     -15.1395      1.00000
     57     -15.1383      1.00000
     58     -15.1296      1.00000
     59     -15.1150      1.00000
     60     -15.1040      1.00000
     61     -15.1003      1.00000
     62     -15.0955      1.00000
     63     -15.0751      1.00000
     64     -15.0177      1.00000
     65     -15.0051      1.00000
     66     -14.9264      1.00000
     67     -14.9004      1.00000
     68     -14.8715      1.00000
     69     -14.5856      1.00000
     70     -14.4441      1.00000
     71     -14.4400      1.00000
     72     -14.4303      1.00000
     73     -14.3813      1.00000
     74     -14.3446      1.00000
     75     -14.3402      1.00000
     76     -14.3176      1.00000
     77     -14.2694      1.00000
     78     -14.2651      1.00000
     79     -14.2531      1.00000
     80     -14.2300      1.00000
     81     -13.8407      1.00000
     82     -13.2826      1.00000
     83     -13.1817      1.00000
     84     -13.1722      1.00000
     85     -13.1567      1.00000
     86     -13.1534      1.00000
     87     -13.1169      1.00000
     88     -13.1149      1.00000
     89     -12.9950      1.00000
     90     -12.7803      1.00000
     91     -12.7742      1.00000
     92     -12.7607      1.00000
     93     -12.7386      1.00000
     94     -12.7355      1.00000
     95     -12.3355      1.00000
     96     -12.0671      1.00000
     97     -12.0616      1.00000
     98     -12.0416      1.00000
     99     -12.0409      1.00000
    100     -12.0345      1.00000
    101     -12.0316      1.00000
    102     -12.0030      1.00000
    103     -11.9794      1.00000
    104     -11.9679      1.00000
    105     -11.9501      1.00000
    106     -11.8964      1.00000
    107     -11.8773      1.00000
    108     -11.7065      1.00000
    109     -11.6989      1.00000
    110     -11.6977      1.00000
    111     -11.6888      1.00000
    112     -11.6775      1.00000
    113     -11.6730      1.00000
    114     -11.6630      1.00000
    115     -11.6613      1.00000
    116     -11.6590      1.00000
    117     -11.6461      1.00000
    118     -11.6379      1.00000
    119     -11.6261      1.00000
    120     -11.6219      1.00000
    121     -11.6139      1.00000
    122     -11.6117      1.00000
    123     -11.6069      1.00000
    124     -11.6033      1.00000
    125     -11.6000      1.00000
    126     -11.5937      1.00000
    127     -11.5927      1.00000
    128     -11.5907      1.00000
    129     -11.5903      1.00000
    130     -11.5878      1.00000
    131     -11.5814      1.00000
    132     -11.5671      1.00000
    133     -11.5635      1.00000
    134     -11.3992      1.00000
    135     -11.3825      1.00000
    136     -11.3487      1.00000
    137     -11.3268      1.00000
    138     -11.0462      1.00000
    139     -11.0003      1.00000
    140     -10.9359      1.00000
    141     -10.9291      1.00000
    142     -10.6879      1.00000
    143     -10.3806      1.00000
    144     -10.0787      1.00000
    145     -10.0764      1.00000
    146     -10.0513      1.00000
    147     -10.0295      1.00000
    148     -10.0165      1.00000
    149      -9.9812      1.00000
    150      -9.9615      1.00000
    151      -9.9381      1.00000
    152      -9.9357      1.00000
    153      -9.9101      1.00000
    154      -9.8472      1.00000
    155      -9.6477      1.00000
    156      -9.6050      1.00000
    157      -9.5711      1.00000
    158      -9.5622      1.00000
    159      -9.5590      1.00000
    160      -9.5172      1.00000
    161      -9.5098      1.00000
    162      -9.4989      1.00000
    163      -9.4961      1.00000
    164      -9.4458      1.00000
    165      -9.4323      1.00000
    166      -9.4281      1.00000
    167      -9.4229      1.00000
    168      -9.3721      1.00000
    169      -9.3697      1.00000
    170      -9.3521      1.00000
    171      -9.2936      1.00000
    172      -9.2890      1.00000
    173      -9.2797      1.00000
    174      -9.2516      1.00000
    175      -9.2431      1.00000
    176      -9.2306      1.00000
    177      -9.2122      1.00000
    178      -9.1634      1.00000
    179      -9.0249      1.00000
    180      -9.0159      1.00000
    181      -9.0129      1.00000
    182      -8.8715      1.00000
    183      -8.8683      1.00000
    184      -8.7865      1.00000
    185      -8.6097      1.00000
    186      -8.4269      1.00000
    187      -8.4103      1.00000
    188      -8.4050      1.00000
    189      -7.7806      1.00000
    190      -7.6752      1.00000
    191      -7.6665      1.00000
    192       0.2622      1.00000
    193       0.2637      1.00000
    194       0.2674      1.00000
    195       0.2695      1.00000
    196       0.2756      1.00000
    197       0.2867      1.00000
    198       1.1730      1.00000
    199       1.1880      1.00000
    200       1.1912      1.00000
    201       1.2002      1.00000
    202       1.2196      1.00000
    203       1.2508      1.00000
    204       1.2533      1.00000
    205       1.2558      1.00000
    206       1.2621      1.00000
    207       1.2628      1.00000
    208       1.2899      1.00000
    209       1.3223      1.00000
    210       1.3270      1.00000
    211       1.3334      1.00000
    212       1.3433      1.00000
    213       1.3453      1.00000
    214       1.3500      1.00000
    215       1.3607      1.00000
    216       1.3751      1.00000
    217       1.3773      1.00000
    218       1.3862      1.00000
    219       1.4063      1.00000
    220       1.4283      1.00000
    221       1.4616      1.00000
    222       1.4651      1.00000
    223       1.4687      1.00000
    224       1.5856      1.00000
    225       1.5953      1.00000
    226       1.6017      1.00000
    227       1.6276      1.00000
    228       1.6332      1.00000
    229       1.6380      1.00000
    230       1.6401      1.00000
    231       1.6468      1.00000
    232       1.6761      1.00000
    233       1.6768      1.00000
    234       1.6828      1.00000
    235       1.6849      1.00000
    236       1.6958      1.00000
    237       1.6964      1.00000
    238       1.7194      1.00000
    239       1.7225      1.00000
    240       1.7272      1.00000
    241       1.7282      1.00000
    242       1.7426      1.00000
    243       1.7499      1.00000
    244       1.7941      1.00000
    245       1.8140      1.00000
    246       1.8185      1.00000
    247       1.8617      1.00000
    248       1.8718      1.00000
    249       1.8981      1.00000
    250       1.9125      1.00000
    251       1.9829      1.00000
    252       1.9862      1.00000
    253       2.0119      1.00000
    254       2.0137      1.00000
    255       2.0310      1.00000
    256       2.0417      1.00000
    257       2.0974      1.00000
    258       2.1067      1.00000
    259       2.1302      1.00000
    260       2.1504      1.00000
    261       2.1873      1.00000
    262       2.1908      1.00000
    263       2.2427      1.00000
    264       2.2513      1.00000
    265       2.2520      1.00000
    266       2.4918      1.00000
    267       2.4981      1.00000
    268       2.5069      1.00000
    269       2.5124      1.00000
    270       2.5167      1.00000
    271       2.5185      1.00000
    272       2.5411      1.00000
    273       2.5503      1.00000
    274       2.5669      1.00000
    275       2.6655      1.00000
    276       2.6865      1.00000
    277       2.6975      1.00000
    278       2.8868      1.00000
    279       2.9666      1.00000
    280       2.9749      1.00000
    281       2.9798      1.00000
    282       3.0045      1.00000
    283       3.0177      1.00000
    284       3.0346      1.00000
    285       3.0463      1.00000
    286       3.0729      1.00000
    287       3.0857      1.00000
    288       3.1157      1.00000
    289       3.1352      1.00000
    290       3.1361      1.00000
    291       3.1626      1.00000
    292       3.1822      1.00000
    293       3.1992      1.00000
    294       3.2015      1.00000
    295       3.2241      1.00000
    296       3.2373      1.00000
    297       3.2399      1.00000
    298       3.2718      1.00000
    299       3.2808      1.00000
    300       3.2827      1.00000
    301       3.3010      1.00000
    302       3.3056      1.00000
    303       3.3107      1.00000
    304       3.3230      1.00000
    305       3.3300      1.00000
    306       3.3346      1.00000
    307       3.3408      1.00000
    308       3.3616      1.00000
    309       3.3644      1.00000
    310       3.3808      1.00000
    311       3.3827      1.00000
    312       3.3934      1.00000
    313       3.4492      1.00000
    314       3.4517      1.00000
    315       3.4610      1.00000
    316       3.4619      1.00000
    317       3.4729      1.00000
    318       3.5229      1.00000
    319       3.5266      1.00000
    320       3.5337      1.00000
    321       3.5545      1.00000
    322       3.5807      1.00000
    323       3.6016      1.00000
    324       3.6115      1.00000
    325       3.6223      1.00000
    326       3.6295      1.00000
    327       3.6696      1.00000
    328       3.7174      1.00000
    329       3.7244      1.00000
    330       3.7371      1.00000
    331       3.7499      1.00000
    332       3.7911      1.00000
    333       3.7958      1.00000
    334       3.8024      1.00000
    335       3.8428      1.00000
    336       3.8473      1.00000
    337       3.8521      1.00000
    338       3.8720      1.00000
    339       3.8748      1.00000
    340       3.8815      1.00000
    341       3.8846      1.00000
    342       3.9063      1.00000
    343       3.9083      1.00000
    344       3.9101      1.00000
    345       3.9121      1.00000
    346       3.9154      1.00000
    347       3.9380      1.00000
    348       3.9433      1.00000
    349       3.9466      1.00000
    350       3.9829      1.00000
    351       4.0012      1.00000
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    353       4.0164      1.00000
    354       4.0967      1.00000
    355       4.1054      1.00000
    356       4.1114      1.00000
    357       4.3189      1.00000
    358       4.3618      1.00000
    359       4.3934      1.00000
    360       4.4053      1.00000
    361       4.4055      1.00000
    362       4.4229      1.00000
    363       4.4418      1.00000
    364       4.4519      1.00000
    365       4.4628      1.00000
    366       4.4695      1.00000
    367       4.4701      1.00000
    368       4.4851      1.00000
    369       4.6435      1.00000
    370       4.6458      1.00000
    371       4.6551      1.00000
    372       4.7069      1.00000
    373       4.7269      1.00000
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    375       4.7300      1.00000
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    379       4.7836      1.00000
    380       4.7897      1.00000
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    393       8.6295      0.00000
    394       8.6402      0.00000
    395       8.6423      0.00000
    396       8.6431      0.00000
    397       8.6487      0.00000
    398       8.6526      0.00000
    399       8.6536      0.00000
    400       8.6542      0.00000
    401       8.6559      0.00000
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    403       8.6753      0.00000
    404       8.6773      0.00000
    405       8.6804      0.00000
    406       8.6838      0.00000
    407       8.6967      0.00000
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    411       8.7376      0.00000
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    413       8.7549      0.00000
    414       8.7626      0.00000
    415       8.7691      0.00000
    416       8.7700      0.00000
    417       8.7724      0.00000
    418       8.7735      0.00000
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    420       8.7775      0.00000
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    423       8.7855      0.00000
    424       8.7862      0.00000
    425       8.7879      0.00000
    426       8.7894      0.00000
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    428       8.7927      0.00000
    429       8.7942      0.00000
    430       8.8023      0.00000
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    432       8.8123      0.00000
    433       8.8191      0.00000
    434       8.8226      0.00000
    435       8.8238      0.00000
    436       8.8309      0.00000
    437       8.8382      0.00000
    438       8.8441      0.00000
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    452       8.9293      0.00000
    453       8.9365      0.00000
    454       8.9504      0.00000
    455       8.9533      0.00000
    456       8.9615      0.00000
    457       8.9635      0.00000
    458       8.9677      0.00000
    459       8.9717      0.00000
    460       8.9741      0.00000
    461       8.9771      0.00000
    462       8.9789      0.00000
    463       8.9818      0.00000
    464       8.9858      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
 21.749 -16.323  -0.009  -0.010   0.012   0.006   0.006  -0.008
-16.323   8.069   0.004   0.005  -0.006  -0.003  -0.004   0.004
 -0.009   0.004  10.582   0.004  -0.002  -5.312  -0.003   0.002
 -0.010   0.005   0.004  10.582  -0.001  -0.003  -5.313   0.002
  0.012  -0.006  -0.002  -0.001  10.583   0.002   0.002  -5.315
  0.006  -0.003  -5.312  -0.003   0.002  14.045   0.003  -0.002
  0.006  -0.004  -0.003  -5.313   0.002   0.003  14.045  -0.002
 -0.008   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.004   0.000  -0.003  -0.002  -0.000   0.001
  0.003  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000   0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.004  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.005   0.002   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000  -0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.002  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -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
 21.744 -16.318  -0.009  -0.010   0.012   0.006   0.006  -0.008
-16.318   8.066   0.004   0.005  -0.006  -0.003  -0.004   0.004
 -0.009   0.004  10.579   0.003  -0.002  -5.310  -0.003   0.002
 -0.010   0.005   0.003  10.579  -0.001  -0.003  -5.310   0.002
  0.012  -0.006  -0.002  -0.001  10.579   0.002   0.002  -5.312
  0.006  -0.003  -5.310  -0.003   0.002  14.043   0.003  -0.002
  0.006  -0.004  -0.003  -5.310   0.002   0.003  14.043  -0.002
 -0.008   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.004   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.001   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.004  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.002   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.007  -0.008   0.011   0.002   0.003  -0.003  -0.013   0.031  -0.002  -0.007   0.006  -0.002   0.007  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.001   0.000   0.006  -0.002   0.002  -0.001  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060   0.000  -0.001  -0.082   0.000  -0.001  -0.002   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.011  -0.000   0.000   2.061   0.000   0.000  -0.083  -0.007  -0.001  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.003  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.000   0.002  -0.001  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.004  -0.001   0.001   0.000   0.000
  0.000  -0.013   0.006  -0.001  -0.007  -0.003   0.000   0.003   0.769  -0.004   0.002   0.037  -0.002   0.151  -0.000   0.000
  0.000   0.031  -0.002  -0.002  -0.001   0.002   0.002   0.000  -0.004   0.763  -0.006  -0.011   0.006  -0.000   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.001   0.000   0.002  -0.006   0.265  -0.003  -0.003   0.000  -0.001   0.047
  0.000  -0.007  -0.001   0.006  -0.008   0.000  -0.003   0.004   0.037  -0.011  -0.003   0.769  -0.003   0.009  -0.002  -0.001
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.003  -0.003   0.268  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.151  -0.000   0.000   0.009  -0.000   0.031  -0.000   0.000
  0.001   0.007   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.149  -0.001  -0.002   0.001  -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   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.009  -0.002  -0.001   0.151  -0.000   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.069   0.262   0.018  -0.009  -0.165  -0.015   0.005   0.043  -0.055   0.024  -0.008  -0.039   0.008  -0.011   0.004
  0.001  -0.013  -0.001  -0.006   0.028   0.001   0.007  -0.033  -0.090   0.102   0.001  -0.080  -0.004  -0.019   0.021   0.000
 -0.003  -0.009   0.186  -0.008   0.002  -0.123  -0.004   0.001   0.028  -0.000  -0.011  -0.004  -0.006   0.005   0.001  -0.002
 -0.001   0.065  -0.013  -0.318   0.000   0.017   0.204  -0.000   0.007   0.037  -0.025  -0.049   0.031   0.001   0.007  -0.004
 -0.000   0.041   0.002  -0.011   0.183   0.001   0.004  -0.123  -0.007  -0.003   0.031  -0.012   0.004  -0.001  -0.001   0.006
  0.006  -0.039   0.014   0.015  -0.007  -0.004  -0.005   0.002  -0.003  -0.033   0.006   0.010  -0.034  -0.001  -0.007   0.001
 -0.000  -0.045   0.008  -0.002  -0.233  -0.004   0.000   0.158   0.009   0.002   0.008   0.010   0.024   0.002   0.000   0.001
 -0.005   0.078  -0.330  -0.023   0.012   0.188   0.017  -0.006  -0.050   0.062  -0.027   0.008   0.046  -0.009   0.012  -0.005
 -0.001   0.014   0.002   0.010  -0.039  -0.001  -0.008   0.037   0.100  -0.113  -0.000   0.089   0.004   0.020  -0.023  -0.000
  0.003   0.012  -0.236   0.007  -0.001   0.140   0.005  -0.002  -0.032   0.002   0.012   0.004   0.007  -0.006  -0.001   0.002
  0.002  -0.075   0.018   0.402  -0.002  -0.019  -0.233   0.001  -0.007  -0.043   0.030   0.057  -0.036  -0.001  -0.007   0.005
  0.000  -0.047  -0.001   0.013  -0.233  -0.002  -0.005   0.141   0.010   0.003  -0.034   0.014  -0.005   0.001   0.001  -0.006
 -0.006   0.042  -0.016  -0.017   0.008   0.005   0.005  -0.002   0.003   0.037  -0.007  -0.011   0.039   0.001   0.008  -0.001
  0.000   0.052  -0.010   0.002   0.297   0.004   0.000  -0.180  -0.011  -0.002  -0.009  -0.013  -0.026  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -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   0.001  -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   0.948   0.786   9.613
    2        2.032   5.847   0.947   0.786   9.612
    3        2.032   5.846   0.945   0.785   9.608
    4        2.031   5.846   0.942   0.780   9.599
    5        2.030   5.845   0.934   0.776   9.584
    6        2.030   5.845   0.936   0.777   9.588
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.845   0.937   0.778   9.591
    9        2.073   5.815   0.738   1.177   9.803
   10        2.031   5.845   0.939   0.779   9.594
   11        2.030   5.844   0.928   0.773   9.575
   12        2.030   5.844   0.929   0.774   9.577
   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   0.947   0.786   9.612
   16        2.031   5.845   0.939   0.779   9.594
   17        2.073   5.814   0.738   1.178   9.802
   18        2.031   5.845   0.939   0.780   9.595
   19        2.032   5.847   0.951   0.785   9.615
   20        2.042   5.839   1.024   0.813   9.717
   21        2.042   5.840   1.024   0.813   9.718
   22        2.032   5.847   0.952   0.785   9.617
   23        2.032   5.847   0.948   0.783   9.610
   24        2.031   5.844   0.939   0.780   9.594
   25        2.032   5.847   0.949   0.784   9.612
   26        2.032   5.847   0.946   0.785   9.609
   27        2.030   5.844   0.930   0.774   9.578
   28        2.030   5.844   0.929   0.774   9.576
   29        2.032   5.847   0.949   0.784   9.612
   30        2.031   5.844   0.940   0.780   9.595
   31        2.032   5.847   0.948   0.783   9.610
   32        2.031   5.846   0.939   0.779   9.595
   33        1.576   3.503   0.000   0.000   5.079
   34        1.578   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.087
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.087
   40        1.576   3.504   0.000   0.000   5.080
   41        1.576   3.504   0.000   0.000   5.080
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.512   0.000   0.000   5.089
   47        1.578   3.509   0.000   0.000   5.087
   48        1.576   3.504   0.000   0.000   5.080
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.083
   52        1.576   3.503   0.000   0.000   5.079
   53        1.577   3.505   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.084
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.098
   65        1.577   3.507   0.000   0.000   5.083
   66        1.576   3.504   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.072
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.507   0.000   0.000   5.085
   75        1.577   3.503   0.000   0.000   5.080
   76        1.577   3.508   0.000   0.000   5.085
   77        1.578   3.522   0.000   0.000   5.100
   78        1.577   3.506   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   81        1.577   3.504   0.000   0.000   5.081
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.484   0.000   0.000   5.058
   84        1.578   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.504   0.000   0.000   5.081
   87        1.577   3.505   0.000   0.000   5.082
   88        1.577   3.508   0.000   0.000   5.086
   89        1.576   3.504   0.000   0.000   5.081
   90        1.577   3.508   0.000   0.000   5.085
   91        1.576   3.503   0.000   0.000   5.079
   92        1.577   3.505   0.000   0.000   5.082
   93        1.576   3.505   0.000   0.000   5.082
   94        1.577   3.508   0.000   0.000   5.086
   95        1.577   3.507   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.883  25.839 628.120



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.012
    2       -0.000  -0.000   0.001   0.011   0.012
    3       -0.000  -0.000   0.001   0.011   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.882   0.890
   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   0.000
   14        0.000   0.000  -0.001  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.011  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.891
   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   0.000
   21        0.000  -0.000   0.000   0.000   0.000
   22        0.000  -0.000   0.000   0.000   0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   29        0.000  -0.000   0.000  -0.000  -0.000
   30        0.000   0.000  -0.000  -0.002  -0.001
   31        0.000  -0.000   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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      0.0749: real time      0.0749
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     54.6057: real time     54.6377
    FORNL :  cpu time      0.6453: real time      0.6463
    STRESS:  cpu time      1.9710: real time      1.9723
    FORCOR:  cpu time      0.2715: real time      0.2715
    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  -18357.01615-18355.05008-18362.62293    12.58380     6.20759     3.90256
  Hartree  3584.75343  3586.98446  3585.03921    -3.43696     2.79471     1.80994
  E(xc)   -2770.20331 -2770.20634 -2770.21420     0.13530     0.01347     0.00832
  Local   -1461.33365 -1465.52524 -1455.38142    -7.13922    -8.91952    -5.70793
  n-local   724.69669   724.84518   724.87119    -1.62910    -0.21812    -0.15565
  augment  -572.52950  -572.53359  -572.91099    -1.56082    -0.03261    -0.02164
  Kinetic 15511.37869 15511.29614 15510.51737     1.45116     0.24630     0.06696
  Fock     -982.45027  -982.44596  -981.62887     1.76817    -0.15035    -0.04452
  -------------------------------------------------------------------------------------
  Total      37.46804    37.53667    37.84146     2.17233    -0.05852    -0.14196
  in kB      48.57438    48.66336    49.05848     2.81625    -0.07587    -0.18403
  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
 -----------------------------------------------------------------------------------------------
   -.555E+00 -.195E+02 -.176E+02   0.889E-01 0.199E+02 0.180E+02   0.342E+00 -.280E+00 -.307E+00   -.274E-03 -.114E-02 0.102E-02
   0.187E+02 0.224E+01 -.170E+02   -.191E+02 -.181E+01 0.174E+02   0.280E+00 -.355E+00 -.306E+00   0.121E-02 0.171E-02 -.386E-04
   0.199E+02 -.189E+02 -.190E+01   -.202E+02 0.192E+02 0.223E+01   0.210E+00 -.248E+00 -.219E+00   0.449E-03 -.556E-03 -.561E-03
   -.501E+01 -.417E+01 -.229E+01   0.501E+01 0.416E+01 0.248E+01   0.176E-01 -.665E-02 -.154E+00   -.256E-03 -.745E-03 -.743E-03
   -.383E+02 -.379E+02 -.409E+02   0.381E+02 0.377E+02 0.413E+02   0.139E+00 0.161E+00 -.370E+00   -.679E-03 0.118E-02 -.402E-03
   0.392E+02 0.390E+02 -.416E+02   -.390E+02 -.388E+02 0.420E+02   -.168E+00 -.159E+00 -.328E+00   0.105E-02 -.149E-04 0.284E-03
   0.397E+01 0.377E+01 -.341E+01   -.397E+01 -.373E+01 0.361E+01   0.150E-01 -.104E-01 -.131E+00   0.184E-02 -.155E-02 0.886E-03
   -.426E+02 -.418E+02 -.400E+02   0.423E+02 0.416E+02 0.390E+02   0.248E+00 0.133E+00 0.719E+00   -.292E-03 -.133E-02 -.475E-03
   0.115E+03 -.113E+03 -.115E+03   -.115E+03 0.113E+03 0.116E+03   -.211E+00 0.205E+00 0.289E+00   0.136E-02 0.199E-03 -.670E-03
   0.431E+02 0.413E+02 -.397E+02   -.429E+02 -.410E+02 0.388E+02   -.188E+00 -.248E+00 0.716E+00   0.395E-03 0.862E-03 -.175E-02
   0.375E+02 -.456E+02 0.392E+02   -.367E+02 0.452E+02 -.391E+02   -.561E+00 0.273E+00 -.111E+00   0.164E-02 -.264E-03 -.124E-03
   0.476E+02 -.361E+02 0.382E+02   -.473E+02 0.353E+02 -.380E+02   -.305E+00 0.565E+00 -.790E-01   -.206E-03 -.138E-02 -.584E-04
   0.514E+01 -.553E+01 0.823E+01   -.516E+01 0.555E+01 -.801E+01   0.215E-01 0.456E-02 -.195E+00   0.999E-03 0.689E-03 -.109E-02
   -.201E+02 -.712E+00 -.170E+02   0.204E+02 0.252E+00 0.174E+02   -.229E+00 0.339E+00 -.304E+00   -.113E-02 0.848E-03 0.717E-03
   0.167E+01 0.180E+02 -.160E+02   -.122E+01 -.183E+02 0.164E+02   -.351E+00 0.262E+00 -.335E+00   -.906E-03 0.363E-03 0.677E-03
   -.435E+02 -.397E+02 -.394E+02   0.433E+02 0.394E+02 0.385E+02   0.170E+00 0.173E+00 0.699E+00   -.568E-03 0.753E-03 -.561E-04
   -.115E+03 0.116E+03 -.116E+03   0.115E+03 -.116E+03 0.116E+03   0.192E+00 -.200E+00 0.324E+00   -.104E-02 -.337E-03 0.877E-03
   0.416E+02 0.421E+02 -.408E+02   -.413E+02 -.418E+02 0.398E+02   -.225E+00 -.169E+00 0.741E+00   0.116E-02 -.377E-03 -.395E-03
   -.121E+02 -.127E+02 -.903E+00   0.120E+02 0.126E+02 0.380E+00   0.535E-01 0.688E-01 0.410E+00   -.145E-03 0.382E-03 -.728E-03
   -.120E+03 -.119E+03 0.114E+03   0.118E+03 0.118E+03 -.113E+03   0.114E+01 0.115E+01 -.876E+00   -.669E-03 0.109E-02 -.412E-05
   0.120E+03 0.118E+03 0.112E+03   -.118E+03 -.117E+03 -.111E+03   -.112E+01 -.109E+01 -.791E+00   -.673E-03 0.652E-03 0.536E-03
   0.121E+02 0.111E+02 -.269E+00   -.121E+02 -.110E+02 -.240E+00   -.476E-01 -.489E-01 0.405E+00   -.101E-02 -.740E-03 -.330E-03
   -.286E+01 -.121E+02 0.144E+02   0.327E+01 0.121E+02 -.142E+02   -.310E+00 0.418E-01 -.145E+00   -.102E-02 -.106E-02 0.105E-02
   0.405E+02 -.393E+02 0.460E+02   -.399E+02 0.386E+02 -.452E+02   -.553E+00 0.542E+00 -.663E+00   0.234E-03 0.696E-03 -.103E-03
   0.120E+02 0.282E+01 0.141E+02   -.119E+02 -.325E+01 -.139E+02   -.475E-01 0.333E+00 -.112E+00   0.807E-03 0.144E-02 0.124E-02
   -.182E+02 0.185E+02 -.236E+01   0.185E+02 -.187E+02 0.261E+01   -.259E+00 0.203E+00 -.169E+00   0.515E-03 -.120E-02 -.155E-02
   -.455E+02 0.375E+02 0.381E+02   0.453E+02 -.367E+02 -.380E+02   0.214E+00 -.579E+00 -.754E-01   0.287E-03 0.161E-02 0.462E-03
   -.383E+02 0.451E+02 0.375E+02   0.376E+02 -.448E+02 -.374E+02   0.570E+00 -.257E+00 -.439E-01   -.727E-03 -.130E-02 0.563E-03
   -.128E+02 -.162E+01 0.147E+02   0.128E+02 0.196E+01 -.145E+02   0.627E-01 -.307E+00 -.148E+00   -.801E-03 0.559E-03 0.873E-03
   -.402E+02 0.405E+02 0.473E+02   0.395E+02 -.398E+02 -.464E+02   0.553E+00 -.589E+00 -.715E+00   -.787E-03 0.760E-03 0.886E-03
   0.301E+01 0.116E+02 0.155E+02   -.341E+01 -.115E+02 -.154E+02   0.314E+00 -.748E-01 -.155E+00   -.581E-03 -.988E-03 -.183E-03
   -.531E+01 0.437E+01 0.645E+01   0.536E+01 -.438E+01 -.628E+01   -.306E-01 0.390E-01 -.140E+00   -.122E-03 -.590E-03 0.130E-02
   -.797E+00 -.822E+00 0.241E+01   0.922E+00 0.897E+00 -.249E+01   -.108E+00 -.583E-01 0.881E-01   0.226E-03 0.134E-02 -.107E-02
   -.394E+02 0.391E+02 0.914E+01   0.402E+02 -.398E+02 -.948E+01   -.617E+00 0.598E+00 0.285E+00   -.265E-03 -.816E-03 -.634E-04
   -.287E+02 -.116E+02 0.277E+02   0.287E+02 0.126E+02 -.279E+02   -.429E-01 -.879E+00 0.170E+00   -.115E-03 0.959E-03 -.243E-03
   0.271E+02 0.270E+02 0.145E+02   -.271E+02 -.270E+02 -.157E+02   -.463E-01 0.169E-02 0.104E+01   -.212E-03 0.239E-03 -.906E-04
   0.195E+00 -.116E+00 0.555E+01   -.205E+00 0.138E+00 -.605E+01   0.146E-01 -.490E-01 0.424E+00   -.159E-03 -.319E-03 -.997E-03
   -.266E+02 -.271E+02 0.149E+02   0.265E+02 0.271E+02 -.162E+02   0.109E+00 0.131E-01 0.107E+01   -.829E-03 0.175E-05 -.143E-03
   0.270E+02 0.123E+02 0.274E+02   -.269E+02 -.133E+02 -.275E+02   -.700E-01 0.884E+00 0.137E+00   0.131E-03 0.333E-03 0.131E-02
   0.646E+00 0.754E+01 0.780E+01   -.104E+01 -.757E+01 -.794E+01   0.360E+00 0.106E-02 0.114E+00   0.380E-03 0.162E-04 -.126E-03
   -.785E+01 -.215E+01 0.806E+01   0.784E+01 0.269E+01 -.820E+01   0.448E-02 -.493E+00 0.133E+00   -.115E-03 -.512E-03 0.287E-03
   -.347E+00 0.762E+00 -.237E+01   0.395E+00 -.852E+00 0.271E+01   -.429E-01 0.626E-01 -.309E+00   -.458E-03 0.152E-02 -.264E-03
   -.794E+01 0.707E+01 -.646E+01   0.792E+01 -.701E+01 0.712E+01   0.237E-02 -.486E-01 -.566E+00   -.298E-03 0.614E-03 0.497E-03
   -.410E+02 -.551E+01 -.381E+02   0.418E+02 0.554E+01 0.387E+02   -.734E+00 -.347E-01 -.468E+00   -.577E-03 0.637E-03 0.615E-03
   0.533E+00 -.149E+00 0.335E+01   -.584E+00 0.111E+00 -.356E+01   0.391E-01 0.114E-01 0.174E+00   -.347E-03 -.120E-02 -.481E-03
   0.396E+02 -.384E+02 0.751E+01   -.404E+02 0.390E+02 -.765E+01   0.635E+00 -.562E+00 0.121E+00   0.641E-03 -.251E-03 -.376E-03
   0.109E+02 0.269E+02 0.279E+02   -.118E+02 -.268E+02 -.281E+02   0.750E+00 -.750E-01 0.180E+00   0.447E-03 -.679E-03 0.196E-03
   0.841E+01 0.229E+01 0.707E+01   -.843E+01 -.288E+01 -.709E+01   -.186E-01 0.485E+00 0.308E-01   0.212E-03 -.113E-02 -.132E-03
   -.249E+01 -.677E+01 0.751E+01   0.306E+01 0.672E+01 -.756E+01   -.474E+00 0.233E-01 0.394E-01   -.239E-03 0.670E-03 -.994E-03
   0.186E-01 -.117E+00 -.519E+01   0.224E-01 0.156E+00 0.639E+01   -.504E-01 -.329E-01 -.104E+01   -.426E-03 0.977E-03 0.121E-02
   0.753E+01 0.746E+01 0.108E+01   -.753E+01 -.750E+01 -.135E+01   0.713E-02 0.313E-01 0.215E+00   0.697E-03 -.105E-03 0.406E-03
   -.967E-01 0.675E+00 0.285E+00   0.905E-01 -.730E+00 -.269E+00   0.129E-01 -.108E-02 -.170E-01   0.313E-03 -.654E-03 -.146E-03
   -.754E+01 -.721E+01 0.176E+01   0.750E+01 0.719E+01 -.213E+01   0.431E-01 -.880E-02 0.327E+00   -.181E-03 0.730E-03 -.168E-03
   0.401E+02 0.586E+01 -.393E+02   -.410E+02 -.586E+01 0.399E+02   0.722E+00 -.362E-02 -.553E+00   0.490E-03 0.956E-03 0.174E-03
   -.556E+01 0.643E+01 -.734E+01   0.599E+01 -.632E+01 0.720E+01   -.373E+00 -.115E+00 0.127E+00   0.282E-03 -.165E-03 -.377E-03
   -.722E+01 0.576E+01 -.668E+01   0.711E+01 -.621E+01 0.646E+01   0.988E-01 0.373E+00 0.199E+00   0.278E-03 -.126E-02 0.273E-03
   -.112E+02 -.270E+02 0.272E+02   0.122E+02 0.270E+02 -.273E+02   -.854E+00 0.209E-01 0.102E+00   -.875E-03 -.189E-03 0.251E-03
   0.959E+00 -.530E+00 -.164E+01   -.102E+01 0.607E+00 0.189E+01   0.424E-01 -.108E+00 -.238E+00   -.367E-03 -.562E-03 0.196E-03
   0.866E+01 -.814E+01 -.806E+01   -.872E+01 0.815E+01 0.889E+01   0.483E-01 -.123E-01 -.689E+00   0.482E-03 0.892E-03 -.418E-03
   0.580E+01 0.410E+02 -.386E+02   -.581E+01 -.419E+02 0.391E+02   -.616E-03 0.761E+00 -.469E+00   0.236E-03 -.517E-03 0.507E-03
   0.815E+01 -.685E+01 -.752E+01   -.821E+01 0.740E+01 0.743E+01   0.570E-01 -.488E+00 0.737E-01   0.414E-03 -.153E-02 -.838E-04
   0.725E+01 -.810E+01 -.714E+01   -.786E+01 0.816E+01 0.702E+01   0.500E+00 -.544E-01 0.108E+00   0.591E-03 0.479E-03 -.964E-03
   -.542E+01 -.400E+02 -.390E+02   0.540E+01 0.409E+02 0.396E+02   0.156E-01 -.730E+00 -.486E+00   0.778E-04 -.806E-03 -.504E-03
   0.152E+02 -.152E+02 -.166E+02   -.145E+02 0.145E+02 0.161E+02   -.591E+00 0.534E+00 0.479E+00   0.499E-03 -.920E-03 -.681E-03
   -.154E+00 0.325E+00 -.173E+02   0.183E+00 -.325E+00 0.173E+02   -.241E-01 -.255E-01 -.216E-01   -.438E-03 0.120E-02 -.680E-03
   0.242E+01 -.173E+02 0.143E+01   -.237E+01 0.175E+02 -.143E+01   -.377E-01 -.163E+00 0.488E-02   0.395E-03 0.704E-03 -.796E-03
   -.182E+02 -.179E+02 -.144E+02   0.183E+02 0.179E+02 0.141E+02   -.394E-01 -.368E-02 0.303E+00   0.165E-03 -.158E-03 -.491E-04
   0.130E+00 0.189E+00 -.888E+02   -.895E-01 -.195E+00 0.900E+02   -.402E-01 0.158E-01 -.110E+01   -.784E-03 0.347E-03 0.567E-03
   0.175E+02 0.172E+02 -.138E+02   -.175E+02 -.172E+02 0.133E+02   0.203E-01 -.476E-02 0.357E+00   0.115E-02 -.124E-02 0.655E-04
   -.684E+00 0.130E+00 -.198E+01   0.782E+00 -.134E+00 0.189E+01   -.914E-01 -.175E-01 0.935E-01   0.239E-03 -.476E-03 -.893E-03
   -.198E+02 -.798E+02 0.190E+02   0.210E+02 0.799E+02 -.201E+02   -.103E+01 -.104E+00 0.894E+00   -.609E-03 0.274E-03 0.859E-04
   0.804E+02 0.200E+02 0.199E+02   -.805E+02 -.211E+02 -.210E+02   0.894E-01 0.994E+00 0.982E+00   -.884E-04 -.726E-04 0.430E-04
   -.223E+01 0.166E+02 0.242E+01   0.212E+01 -.166E+02 -.252E+01   0.858E-01 0.236E-01 0.713E-01   0.164E-03 -.232E-03 -.828E-03
   0.127E+02 -.128E+02 0.176E+02   -.122E+02 0.123E+02 -.176E+02   -.445E+00 0.439E+00 0.176E-01   0.141E-03 -.374E-03 -.643E-03
   0.933E+00 0.704E-01 0.166E+02   -.106E+01 -.948E-01 -.169E+02   0.114E+00 0.275E-01 0.214E+00   0.265E-03 0.101E-02 -.361E-03
   0.125E+01 0.163E+01 -.231E+01   -.132E+01 -.210E+01 0.255E+01   0.531E-01 0.389E+00 -.189E+00   0.486E-03 0.941E-03 -.660E-03
   -.156E+02 0.161E+02 -.158E+02   0.150E+02 -.155E+02 0.152E+02   0.532E+00 -.490E+00 0.508E+00   -.269E-03 0.299E-03 0.247E-03
   -.173E+00 -.124E+01 -.178E+02   0.227E+00 0.130E+01 0.178E+02   -.584E-01 -.661E-01 -.234E-01   0.415E-03 -.541E-03 0.270E-04
   -.803E+02 -.191E+02 0.189E+02   0.804E+02 0.202E+02 -.200E+02   -.757E-01 -.984E+00 0.881E+00   -.593E-03 0.189E-03 -.220E-03
   0.195E+02 0.792E+02 0.195E+02   -.207E+02 -.792E+02 -.206E+02   0.103E+01 -.124E-01 0.977E+00   -.343E-04 -.917E-03 0.633E-03
   0.175E+02 -.346E+01 0.194E+01   -.176E+02 0.345E+01 -.201E+01   0.849E-01 -.158E-01 0.651E-01   0.241E-03 -.879E-03 -.339E-03
   -.719E+00 -.602E+00 -.181E+01   -.949E+00 -.107E+01 0.366E+01   0.147E+01 0.147E+01 -.161E+01   -.155E-03 0.614E-03 -.162E-04
   0.856E+00 -.104E+01 0.748E+02   -.915E+00 0.111E+01 -.740E+02   0.583E-01 -.515E-01 -.716E+00   0.304E-03 0.196E-03 0.759E-03
   0.164E+01 0.435E+00 -.318E+00   -.113E-01 0.122E+01 0.199E+01   -.144E+01 -.144E+01 -.145E+01   0.486E-04 -.592E-03 0.133E-03
   0.380E-01 0.724E-01 -.541E+01   -.821E-01 -.994E-01 0.620E+01   0.529E-01 -.174E-02 -.671E+00   0.405E-03 -.508E-03 -.404E-03
   -.193E+01 -.187E+02 -.223E+01   0.203E+01 0.190E+02 0.228E+01   -.100E+00 -.268E+00 -.380E-01   -.995E-04 0.450E-04 0.111E-03
   0.184E+02 0.224E+01 -.112E+01   -.186E+02 -.233E+01 0.102E+01   0.226E+00 0.617E-01 0.703E-01   0.319E-03 0.126E-02 0.165E-02
   -.161E+01 -.627E+00 -.184E+01   0.167E+01 0.882E+00 0.205E+01   -.461E-01 -.236E+00 -.201E+00   -.496E-03 0.779E-03 0.426E-03
   -.184E+02 0.181E+01 0.200E+01   0.186E+02 -.170E+01 -.204E+01   -.167E+00 -.103E+00 0.271E-01   -.137E-03 -.128E-02 -.352E-03
   -.131E+02 0.129E+02 0.163E+02   0.127E+02 -.124E+02 -.162E+02   0.413E+00 -.391E+00 -.388E-01   -.319E-03 -.165E-03 0.381E-03
   -.345E+00 -.497E+00 0.175E+02   0.367E+00 0.554E+00 -.178E+02   -.189E-01 -.706E-01 0.268E+00   0.273E-03 -.133E-02 0.514E-03
   -.181E+02 -.104E+01 -.291E+01   0.183E+02 0.103E+01 0.302E+01   -.148E+00 -.174E-01 -.949E-01   -.685E-03 0.107E-02 0.661E-03
   0.239E+01 0.172E+02 -.160E+01   -.250E+01 -.173E+02 0.160E+01   0.910E-01 0.121E+00 -.168E-01   0.172E-03 -.133E-03 0.457E-03
   -.156E+01 -.167E+01 -.158E+01   0.201E+01 0.180E+01 0.177E+01   -.379E+00 -.149E+00 -.156E+00   -.282E-03 -.951E-03 0.171E-03
   0.383E+00 0.222E+01 -.283E+01   -.703E+00 -.239E+01 0.316E+01   0.283E+00 0.112E+00 -.296E+00   -.500E-03 0.104E-03 0.428E-03
 -----------------------------------------------------------------------------------------------
   0.182E+00 0.445E+00 0.472E+01   -.355E-12 0.000E+00 -.631E-12   -.165E+00 -.105E+01 -.266E+01   0.687E-03 -.185E-02 0.829E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36790      0.02966     -0.01482        -0.021730      0.017478     -0.001813
      8.06065      2.72918     -0.01758         0.003908     -0.023840      0.001506
      8.06444      0.02886      2.67094        -0.026891      0.014657      0.038571
      0.00814      0.04093     10.72847         0.012933     -0.014539     -0.005158
      2.68723      2.71554     -0.01440         0.021994     -0.024623     -0.026541
      5.37843      5.40229     -0.01236        -0.014961     -0.015004      0.013409
      8.05574      8.08574     -0.00121         0.022317      0.024085      0.032798
      2.68625      0.03743      2.66623        -0.004202     -0.009359     -0.012670
      5.43432      2.65636      2.59382        -0.017285     -0.002429     -0.019027
      8.05545      5.40508      2.66604        -0.035375      0.021986     -0.014892
      5.37320      0.03837      5.35286         0.032484      0.046232      0.015605
      8.04962      2.72042      5.34909        -0.045137     -0.059524      0.036445
      8.04966      0.04583      8.04096         0.008041      0.025599     -0.035041
      0.00302      5.39835     -0.01257         0.006491     -0.013877      0.010102
      2.69974      8.08677     -0.00765        -0.005596      0.048072     -0.009805
      0.01082      2.71363      2.66326         0.005863     -0.047191     -0.002990
      2.63367      5.45680      2.59778         0.000385     -0.002090      0.006178
      5.38119      8.07724      2.66720         0.002671      0.027000      0.018365
     -0.01306      0.01407      5.35063        -0.011804      0.018229      0.007902
      2.58511      2.61052      5.43632         0.037820      0.006560     -0.002435
      5.47824      5.50504      5.43889        -0.009204     -0.008238      0.012646
      8.07827      8.10447      5.35175        -0.022048      0.034440      0.017546
      2.69130      0.01435      8.06103         0.002163      0.013947      0.002471
      5.37757      2.71450      8.01894        -0.014870     -0.033259     -0.000329
      8.07588      5.40400      8.05979        -0.000155      0.012551     -0.010908
      0.00570      8.08797      2.67497        -0.009036      0.024619      0.028171
      0.01530      5.40176      5.35355         0.014554      0.009780      0.027521
      2.68901      8.07280      5.35834         0.006388      0.013768      0.009621
     -0.01124      2.72630      8.05608        -0.015369     -0.053001      0.005610
      2.68575      5.40614      8.02749         0.002215     -0.022609     -0.011212
      5.37286      8.10102      8.06468         0.001990      0.039392     -0.036935
      0.01246      8.08106      8.04551         0.004720      0.045644     -0.007308
      9.39402      4.05242      4.01206         0.007849      0.027968      0.023158
      1.30162      6.79044      4.05019        -0.004822      0.005111     -0.005000
      1.33211      4.03050      6.73086        -0.024284      0.000261      0.001650
      6.75780      6.78133      4.03981         0.002800      0.023175     -0.015327
      9.39841      9.42223      4.01367         0.011560     -0.017044     -0.006144
      1.31184      1.33316      4.03558        -0.009542     -0.006297     -0.010651
      6.73876      4.09422      6.73612         0.010944      0.005052     -0.005894
      9.42045      6.74430      6.70101         0.026151     -0.018090     -0.009493
      1.35086      9.39737      6.70138        -0.007666     -0.011898      0.000551
      9.39778      4.07072      9.37800         0.002126     -0.006851     -0.006569
      1.35883      6.73894      9.35397        -0.021010      0.003500      0.007640
      1.28123      4.02416      1.27953         0.010659     -0.002843     -0.021911
      4.03222      9.41929      4.02267        -0.001985     -0.004494      0.000349
      6.76662      1.32566      4.03764         0.005362     -0.002619      0.018541
      4.05910      6.75627      6.74139         0.011932      0.026261      0.001576
      6.71559      9.45646      6.69600        -0.043986     -0.018121      0.010004
      9.36604      1.38711      6.69364         0.028355     -0.018810     -0.010915
      4.03206      4.05222      9.27804        -0.012201      0.019471     -0.000331
      6.71991      6.74626      9.39915        -0.001316      0.001959     -0.015459
      9.39499      9.43915      9.37660         0.013513     -0.049746      0.001825
      1.34624      1.38034      9.39210         0.005317     -0.020498      0.007214
      6.77824      4.09322      1.28107         0.022054      0.014100     -0.025751
      9.37924      6.73648      1.33870         0.005952     -0.006082      0.000535
      1.35282      9.44889      1.33712         0.002512     -0.019344      0.009729
      4.00169      1.34971      6.72998        -0.011255     -0.011962      0.000505
      4.03254      9.41881      9.38735        -0.005243     -0.025930     -0.017787
      6.70895      1.38501      9.33981        -0.009581      0.004436      0.037984
      4.07115      6.80688      1.28571         0.003735      0.001170     -0.022357
      6.71275      9.40075      1.33744         0.003730      0.004817     -0.013318
      9.42247      1.37839      1.33276        -0.028475      0.003081     -0.002059
      3.99649      1.30941      1.27449        -0.011045     -0.007970      0.008028
      6.76250      1.33071      1.27432        -0.012149      0.002957      0.013330
      9.39646      4.05839      1.33681         0.006221     -0.009311      0.009281
      9.39909      1.37644      4.01318         0.019198      0.000216      0.004583
      1.35433      1.37755      1.35001        -0.012491      0.012201      0.002870
      4.03119      4.05696      1.29856        -0.002432      0.022654     -0.024267
      6.71504      6.73585      1.35369         0.006484      0.004690     -0.017823
      9.40062      9.42279      1.32690        -0.003656     -0.008068      0.011529
      3.97878      1.48816      4.05556         0.007820     -0.002682      0.009798
      6.59644      4.11519      4.05992         0.024459     -0.012800     -0.003453
      9.39995      6.73328      4.02076        -0.001424     -0.017400     -0.007991
      6.68402      1.40655      6.68002         0.016363      0.003099     -0.001017
      9.39986      4.06336      6.69098         0.005067      0.021119      0.023988
      9.39702      1.38772      9.37653        -0.003902     -0.010931      0.024077
      1.30775      6.78858      1.29031        -0.012023     -0.003743     -0.024333
      4.03523      9.42162      1.34577        -0.008549      0.005130     -0.001450
      1.45642      4.00343      4.05797         0.011853      0.017284     -0.005869
      4.08529      6.62561      4.06406         0.003664     -0.000229      0.008558
      6.71212      9.42248      4.01591        -0.012363     -0.008890      0.010613
      1.31208      1.33969      6.72407         0.012968      0.021514     -0.006132
      4.03483      4.05152      6.42921         0.012008      0.023422     -0.051888
      6.74911      6.78247      6.72867        -0.023189     -0.001751     -0.002268
      9.39787      9.43090      6.69425         0.022092     -0.018938      0.024615
      4.03581      1.37356      9.36775        -0.006106     -0.002383      0.007667
      6.71033      4.05802      9.37256         0.014691      0.003131     -0.010397
      9.40133      6.75345      9.38626         0.013296     -0.009218     -0.010555
      1.35261      9.42087      4.02116         0.010555      0.001783     -0.009869
      1.36888      6.71557      6.69314        -0.014649      0.012129     -0.002228
      4.03226      9.41765      6.70318         0.007200     -0.005960      0.005641
      1.35092      4.06796      9.36991        -0.004034     -0.007164      0.007550
      4.03125      6.73039      9.37938         0.000396      0.022408     -0.017849
      6.71436      9.43029      9.38144         0.007997     -0.028327      0.008524
      1.34778      9.42722      9.38511        -0.000779     -0.032164     -0.002958
 -----------------------------------------------------------------------------------
    total drift:                                0.001169     -0.605460     -0.016028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25373156 eV

  energy  without entropy=    -1021.25373156  energy(sigma->0) =    -1021.25373156

 d Force = 0.5006199E-04[-0.123E-05, 0.101E-03]  d Energy = 0.6045454E-04-0.104E-04
 d Force = 0.1259594E+00[ 0.125E+00, 0.127E+00]  d Ewald  = 0.1259594E+00 0.754E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9747: real time      3.9767


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0274: real time      0.0657
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64498.56 KBytes
  max/ min on nodes  :       4802.81       3673.94

    ORTHCH:  cpu time      0.2134: real time      0.2134
     LOOP+:  cpu time    284.0439: real time    284.3460


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2660: real time      0.2664
    SETDIJ:  cpu time      3.7108: real time      3.7122
     EDDAV:  cpu time     25.8513: real time     25.8698
       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     29.9074: real time     29.9278

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.5187881E-01  (-0.3224279E+00)
 number of electron     762.0000035 magnetization       0.0000000
 augmentation part      -16.2544864 magnetization      -0.0000656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.67396622
  -Hartree energ DENC   =    -10756.40993785
  -exchange      EXHF   =      2069.61804605
  -V(xc)+E(xc)   XCENC  =      1528.30344914
  PAW double counting   =     61010.44680676   -60402.55749260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.04171530
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.20185202 eV

  energy without entropy =    -1021.20185202  energy(sigma->0) =    -1021.20185202
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2952
    SETDIJ:  cpu time      3.7012: real time      3.7024
     EDDAV:  cpu time     27.3589: real time     27.3790
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0927: real time      0.0927
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.4374: real time     31.4718

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.5083009E-01  (-0.2279508E-01)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.2539558 magnetization       0.0001809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.67396622
  -Hartree energ DENC   =    -10756.33256572
  -exchange      EXHF   =      2069.61233147
  -V(xc)+E(xc)   XCENC  =      1528.29854996
  PAW double counting   =     61010.85677679   -60402.96484349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16192291
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25268211 eV

  energy without entropy =    -1021.25268211  energy(sigma->0) =    -1021.25268211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2978
    SETDIJ:  cpu time      3.7040: real time      3.7059
     EDDAV:  cpu time     27.7309: real time     27.7498
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.7954: real time     31.8324

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.3823209E-02  (-0.2137932E-02)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.2536309 magnetization       0.0003407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.67396622
  -Hartree energ DENC   =    -10756.38103161
  -exchange      EXHF   =      2069.63216122
  -V(xc)+E(xc)   XCENC  =      1528.30181029
  PAW double counting   =     61010.65824386   -60402.76512375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14155710
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25650532 eV

  energy without entropy =    -1021.25650532  energy(sigma->0) =    -1021.25650532
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2955
    SETDIJ:  cpu time      3.7005: real time      3.7026
     EDDAV:  cpu time     28.1482: real time     28.1681
       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     32.2062: real time     32.2458

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) : 0.1217075E-03  (-0.4008890E-03)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.2534127 magnetization       0.0004149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.67396622
  -Hartree energ DENC   =    -10756.39663124
  -exchange      EXHF   =      2069.63026333
  -V(xc)+E(xc)   XCENC  =      1528.30331387
  PAW double counting   =     61010.43536168   -60402.54282056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12486248
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25638361 eV

  energy without entropy =    -1021.25638361  energy(sigma->0) =    -1021.25638361
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2945
    SETDIJ:  cpu time      3.7004: real time      3.7025
     EDDAV:  cpu time     27.9287: real time     27.9481
       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     31.9861: real time     32.0243

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.5015208E-04  (-0.1748024E-03)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.2534873 magnetization       0.0004115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.67396622
  -Hartree energ DENC   =    -10756.39190941
  -exchange      EXHF   =      2069.62762642
  -V(xc)+E(xc)   XCENC  =      1528.30316463
  PAW double counting   =     61010.32398669   -60402.43308343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12521044
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25643376 eV

  energy without entropy =    -1021.25643376  energy(sigma->0) =    -1021.25643376
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2943: real time      0.2944
    SETDIJ:  cpu time      3.7018: real time      3.7037
     EDDAV:  cpu time     28.2596: real time     28.2794
       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     32.3350: real time     32.3568

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.2395591E-04  (-0.5827691E-04)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.2535144 magnetization       0.0004104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.67396622
  -Hartree energ DENC   =    -10756.39632182
  -exchange      EXHF   =      2069.62983761
  -V(xc)+E(xc)   XCENC  =      1528.30346071
  PAW double counting   =     61010.24322080   -60402.35295207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12269472
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25645772 eV

  energy without entropy =    -1021.25645772  energy(sigma->0) =    -1021.25645772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2946
    SETDIJ:  cpu time      3.6983: real time      3.6996
     EDDAV:  cpu time     28.1474: real time     28.1667
       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     32.2030: real time     32.2402

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.1521622E-04  (-0.2289612E-04)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.2535746 magnetization       0.0004219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.67396622
  -Hartree energ DENC   =    -10756.39524979
  -exchange      EXHF   =      2069.62868094
  -V(xc)+E(xc)   XCENC  =      1528.30335057
  PAW double counting   =     61010.20676731   -60402.31678276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12223099
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25647293 eV

  energy without entropy =    -1021.25647293  energy(sigma->0) =    -1021.25647293
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2950
    SETDIJ:  cpu time      3.7016: real time      3.7029
     EDDAV:  cpu time     28.1320: real time     28.1519
       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     32.1940: real time     32.2284

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.6020452E-05  (-0.8925466E-05)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.2536013 magnetization       0.0004416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.67396622
  -Hartree energ DENC   =    -10756.39748592
  -exchange      EXHF   =      2069.62944262
  -V(xc)+E(xc)   XCENC  =      1528.30348042
  PAW double counting   =     61010.19395010   -60402.30390151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12095645
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25647896 eV

  energy without entropy =    -1021.25647896  energy(sigma->0) =    -1021.25647896
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2973
    SETDIJ:  cpu time      3.6925: real time      3.6946
     EDDAV:  cpu time     27.0125: real time     27.0325
       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     31.0646: real time     31.1035

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.2913815E-05  (-0.3778481E-05)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.2536213 magnetization       0.0004611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.67396622
  -Hartree energ DENC   =    -10756.39609168
  -exchange      EXHF   =      2069.62871479
  -V(xc)+E(xc)   XCENC  =      1528.30340201
  PAW double counting   =     61010.18663875   -60402.29650837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12162915
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25648187 eV

  energy without entropy =    -1021.25648187  energy(sigma->0) =    -1021.25648187
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2940
    SETDIJ:  cpu time      3.6974: real time      3.6994
     EDDAV:  cpu time     26.6618: real time     26.6794
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0785
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7179: real time     30.7533

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1408966E-05  (-0.1685454E-05)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.2536220 magnetization       0.0004717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.67396622
  -Hartree energ DENC   =    -10756.39616609
  -exchange      EXHF   =      2069.62906818
  -V(xc)+E(xc)   XCENC  =      1528.30342710
  PAW double counting   =     61010.18722765   -60402.29699783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12203407
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25648328 eV

  energy without entropy =    -1021.25648328  energy(sigma->0) =    -1021.25648328
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2933: real time      0.2935
    SETDIJ:  cpu time      3.6985: real time      3.7003
     EDDAV:  cpu time     26.3128: real time     26.3314
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.3057: real time     30.3263

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.8515594E-06  (-0.8536521E-06)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.2536220 magnetization       0.0004717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.67396622
  -Hartree energ DENC   =    -10756.39657074
  -exchange      EXHF   =      2069.62914603
  -V(xc)+E(xc)   XCENC  =      1528.30346529
  PAW double counting   =     61010.18395174   -60402.29366413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12180410
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25648413 eV

  energy without entropy =    -1021.25648413  energy(sigma->0) =    -1021.25648413
  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 -73.5966       2 -73.5948       3 -73.6207       4 -73.6634       5 -73.6559
       6 -73.6441       7 -73.6627       8 -73.6498       9 -69.8330      10 -73.6460
      11 -73.7414      12 -73.7368      13 -73.6859      14 -73.5883      15 -73.5933
      16 -73.6440      17 -69.8334      18 -73.6449      19 -73.6605      20 -73.5324
      21 -73.5285      22 -73.6585      23 -73.6848      24 -73.7077      25 -73.6695
      26 -73.6171      27 -73.7259      28 -73.7331      29 -73.6765      30 -73.7030
      31 -73.6715      32 -73.6812      33 -61.2867      34 -61.1722      35 -61.3286
      36 -61.3041      37 -61.3885      38 -61.3028      39 -61.3278      40 -61.2458
      41 -61.2568      42 -61.3663      43 -61.2047      44 -61.1323      45 -61.2840
      46 -61.1734      47 -61.3263      48 -61.2535      49 -61.2562      50 -61.2968
      51 -61.2632      52 -61.2116      53 -61.2700      54 -61.1428      55 -61.2212
      56 -61.2237      57 -61.3365      58 -61.3776      59 -61.2207      60 -61.1376
      61 -61.2264      62 -61.2249      63 -61.1470      64 -61.2837      65 -61.1695
      66 -61.2100      67 -61.2477      68 -61.0250      69 -61.2396      70 -61.2833
      71 -61.1518      72 -61.1500      73 -61.2104      74 -61.3336      75 -61.2482
      76 -61.2972      77 -61.2860      78 -61.1750      79 -61.1461      80 -61.1547
      81 -61.2156      82 -61.4874      83 -61.2575      84 -61.4860      85 -61.3308
      86 -61.2194      87 -61.2042      88 -61.2928      89 -61.2089      90 -61.3159
      91 -61.2483      92 -61.2060      93 -61.1995      94 -61.3007      95 -61.2979



 E-fermi :   7.9400     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9617434328

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5294      1.00000
      2     -30.3860      1.00000
      3     -30.3855      1.00000
      4     -30.3788      1.00000
      5     -30.3758      1.00000
      6     -30.3725      1.00000
      7     -30.3424      1.00000
      8     -30.3172      1.00000
      9     -30.3135      1.00000
     10     -30.3118      1.00000
     11     -30.3108      1.00000
     12     -30.3003      1.00000
     13     -30.2974      1.00000
     14     -30.2858      1.00000
     15     -30.2830      1.00000
     16     -30.2762      1.00000
     17     -30.2730      1.00000
     18     -30.2656      1.00000
     19     -30.2625      1.00000
     20     -30.2573      1.00000
     21     -30.2504      1.00000
     22     -30.2254      1.00000
     23     -30.2185      1.00000
     24     -30.2132      1.00000
     25     -30.2085      1.00000
     26     -30.1934      1.00000
     27     -30.1898      1.00000
     28     -30.1837      1.00000
     29     -30.1781      1.00000
     30     -30.1626      1.00000
     31     -28.3526      1.00000
     32     -27.9258      1.00000
     33     -16.1044      1.00000
     34     -16.0428      1.00000
     35     -16.0388      1.00000
     36     -15.7737      1.00000
     37     -15.6940      1.00000
     38     -15.6842      1.00000
     39     -15.6782      1.00000
     40     -15.4124      1.00000
     41     -15.3103      1.00000
     42     -15.2971      1.00000
     43     -15.2805      1.00000
     44     -15.2800      1.00000
     45     -15.2550      1.00000
     46     -15.2478      1.00000
     47     -15.2374      1.00000
     48     -15.2088      1.00000
     49     -15.1863      1.00000
     50     -15.1766      1.00000
     51     -15.1629      1.00000
     52     -15.1606      1.00000
     53     -15.1555      1.00000
     54     -15.1454      1.00000
     55     -15.1430      1.00000
     56     -15.1380      1.00000
     57     -15.1362      1.00000
     58     -15.1319      1.00000
     59     -15.1121      1.00000
     60     -15.1022      1.00000
     61     -15.0986      1.00000
     62     -15.0955      1.00000
     63     -15.0761      1.00000
     64     -15.0183      1.00000
     65     -15.0070      1.00000
     66     -14.9264      1.00000
     67     -14.8954      1.00000
     68     -14.8747      1.00000
     69     -14.5858      1.00000
     70     -14.4457      1.00000
     71     -14.4415      1.00000
     72     -14.4313      1.00000
     73     -14.3756      1.00000
     74     -14.3463      1.00000
     75     -14.3436      1.00000
     76     -14.3148      1.00000
     77     -14.2688      1.00000
     78     -14.2619      1.00000
     79     -14.2579      1.00000
     80     -14.2298      1.00000
     81     -13.8384      1.00000
     82     -13.2827      1.00000
     83     -13.1829      1.00000
     84     -13.1720      1.00000
     85     -13.1564      1.00000
     86     -13.1544      1.00000
     87     -13.1174      1.00000
     88     -13.1147      1.00000
     89     -12.9964      1.00000
     90     -12.7802      1.00000
     91     -12.7757      1.00000
     92     -12.7598      1.00000
     93     -12.7374      1.00000
     94     -12.7335      1.00000
     95     -12.3349      1.00000
     96     -12.0683      1.00000
     97     -12.0628      1.00000
     98     -12.0407      1.00000
     99     -12.0383      1.00000
    100     -12.0364      1.00000
    101     -12.0338      1.00000
    102     -12.0013      1.00000
    103     -11.9802      1.00000
    104     -11.9672      1.00000
    105     -11.9497      1.00000
    106     -11.8960      1.00000
    107     -11.8771      1.00000
    108     -11.7079      1.00000
    109     -11.6999      1.00000
    110     -11.6963      1.00000
    111     -11.6885      1.00000
    112     -11.6775      1.00000
    113     -11.6725      1.00000
    114     -11.6623      1.00000
    115     -11.6612      1.00000
    116     -11.6604      1.00000
    117     -11.6478      1.00000
    118     -11.6372      1.00000
    119     -11.6263      1.00000
    120     -11.6224      1.00000
    121     -11.6143      1.00000
    122     -11.6124      1.00000
    123     -11.6071      1.00000
    124     -11.6039      1.00000
    125     -11.6013      1.00000
    126     -11.5952      1.00000
    127     -11.5923      1.00000
    128     -11.5911      1.00000
    129     -11.5888      1.00000
    130     -11.5873      1.00000
    131     -11.5809      1.00000
    132     -11.5645      1.00000
    133     -11.5615      1.00000
    134     -11.3993      1.00000
    135     -11.3841      1.00000
    136     -11.3468      1.00000
    137     -11.3271      1.00000
    138     -11.0445      1.00000
    139     -11.0019      1.00000
    140     -10.9315      1.00000
    141     -10.9295      1.00000
    142     -10.6875      1.00000
    143     -10.3808      1.00000
    144     -10.0778      1.00000
    145     -10.0766      1.00000
    146     -10.0505      1.00000
    147     -10.0276      1.00000
    148     -10.0164      1.00000
    149      -9.9822      1.00000
    150      -9.9612      1.00000
    151      -9.9380      1.00000
    152      -9.9356      1.00000
    153      -9.9121      1.00000
    154      -9.8475      1.00000
    155      -9.6485      1.00000
    156      -9.6070      1.00000
    157      -9.5721      1.00000
    158      -9.5620      1.00000
    159      -9.5575      1.00000
    160      -9.5175      1.00000
    161      -9.5081      1.00000
    162      -9.4988      1.00000
    163      -9.4973      1.00000
    164      -9.4461      1.00000
    165      -9.4340      1.00000
    166      -9.4288      1.00000
    167      -9.4217      1.00000
    168      -9.3710      1.00000
    169      -9.3692      1.00000
    170      -9.3522      1.00000
    171      -9.2925      1.00000
    172      -9.2905      1.00000
    173      -9.2790      1.00000
    174      -9.2507      1.00000
    175      -9.2416      1.00000
    176      -9.2319      1.00000
    177      -9.2120      1.00000
    178      -9.1626      1.00000
    179      -9.0232      1.00000
    180      -9.0198      1.00000
    181      -9.0096      1.00000
    182      -8.8726      1.00000
    183      -8.8699      1.00000
    184      -8.7896      1.00000
    185      -8.6077      1.00000
    186      -8.4299      1.00000
    187      -8.4099      1.00000
    188      -8.4069      1.00000
    189      -7.7805      1.00000
    190      -7.6756      1.00000
    191      -7.6673      1.00000
    192       0.2617      1.00000
    193       0.2635      1.00000
    194       0.2679      1.00000
    195       0.2693      1.00000
    196       0.2756      1.00000
    197       0.2872      1.00000
    198       1.1708      1.00000
    199       1.1878      1.00000
    200       1.1918      1.00000
    201       1.2019      1.00000
    202       1.2207      1.00000
    203       1.2507      1.00000
    204       1.2534      1.00000
    205       1.2577      1.00000
    206       1.2625      1.00000
    207       1.2632      1.00000
    208       1.2903      1.00000
    209       1.3222      1.00000
    210       1.3273      1.00000
    211       1.3338      1.00000
    212       1.3439      1.00000
    213       1.3444      1.00000
    214       1.3530      1.00000
    215       1.3597      1.00000
    216       1.3735      1.00000
    217       1.3756      1.00000
    218       1.3863      1.00000
    219       1.4042      1.00000
    220       1.4252      1.00000
    221       1.4613      1.00000
    222       1.4625      1.00000
    223       1.4697      1.00000
    224       1.5879      1.00000
    225       1.5932      1.00000
    226       1.6024      1.00000
    227       1.6285      1.00000
    228       1.6324      1.00000
    229       1.6394      1.00000
    230       1.6404      1.00000
    231       1.6466      1.00000
    232       1.6757      1.00000
    233       1.6791      1.00000
    234       1.6817      1.00000
    235       1.6856      1.00000
    236       1.6959      1.00000
    237       1.6975      1.00000
    238       1.7191      1.00000
    239       1.7211      1.00000
    240       1.7275      1.00000
    241       1.7295      1.00000
    242       1.7435      1.00000
    243       1.7492      1.00000
    244       1.7931      1.00000
    245       1.8152      1.00000
    246       1.8190      1.00000
    247       1.8625      1.00000
    248       1.8705      1.00000
    249       1.8975      1.00000
    250       1.9143      1.00000
    251       1.9827      1.00000
    252       1.9857      1.00000
    253       2.0122      1.00000
    254       2.0152      1.00000
    255       2.0298      1.00000
    256       2.0411      1.00000
    257       2.0980      1.00000
    258       2.1062      1.00000
    259       2.1297      1.00000
    260       2.1508      1.00000
    261       2.1878      1.00000
    262       2.1912      1.00000
    263       2.2422      1.00000
    264       2.2506      1.00000
    265       2.2531      1.00000
    266       2.4907      1.00000
    267       2.4998      1.00000
    268       2.5078      1.00000
    269       2.5108      1.00000
    270       2.5159      1.00000
    271       2.5204      1.00000
    272       2.5414      1.00000
    273       2.5523      1.00000
    274       2.5652      1.00000
    275       2.6643      1.00000
    276       2.6867      1.00000
    277       2.6964      1.00000
    278       2.8863      1.00000
    279       2.9653      1.00000
    280       2.9740      1.00000
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    282       3.0054      1.00000
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    289       3.1326      1.00000
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    299       3.2817      1.00000
    300       3.2834      1.00000
    301       3.3019      1.00000
    302       3.3075      1.00000
    303       3.3114      1.00000
    304       3.3243      1.00000
    305       3.3287      1.00000
    306       3.3348      1.00000
    307       3.3390      1.00000
    308       3.3652      1.00000
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    315       3.4617      1.00000
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    318       3.5224      1.00000
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    321       3.5527      1.00000
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    333       3.7964      1.00000
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    335       3.8420      1.00000
    336       3.8477      1.00000
    337       3.8503      1.00000
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    340       3.8816      1.00000
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    464       8.9856      0.00000
 Fermi energy:         7.9400411749

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5294      1.00000
      2     -30.3859      1.00000
      3     -30.3855      1.00000
      4     -30.3788      1.00000
      5     -30.3758      1.00000
      6     -30.3724      1.00000
      7     -30.3424      1.00000
      8     -30.3170      1.00000
      9     -30.3135      1.00000
     10     -30.3117      1.00000
     11     -30.3109      1.00000
     12     -30.3003      1.00000
     13     -30.2975      1.00000
     14     -30.2858      1.00000
     15     -30.2830      1.00000
     16     -30.2760      1.00000
     17     -30.2725      1.00000
     18     -30.2649      1.00000
     19     -30.2634      1.00000
     20     -30.2572      1.00000
     21     -30.2505      1.00000
     22     -30.2254      1.00000
     23     -30.2186      1.00000
     24     -30.2132      1.00000
     25     -30.2085      1.00000
     26     -30.1925      1.00000
     27     -30.1898      1.00000
     28     -30.1832      1.00000
     29     -30.1789      1.00000
     30     -30.1631      1.00000
     31     -28.3539      1.00000
     32     -27.9251      1.00000
     33     -16.1044      1.00000
     34     -16.0428      1.00000
     35     -16.0387      1.00000
     36     -15.7737      1.00000
     37     -15.6940      1.00000
     38     -15.6842      1.00000
     39     -15.6782      1.00000
     40     -15.4124      1.00000
     41     -15.3103      1.00000
     42     -15.2971      1.00000
     43     -15.2806      1.00000
     44     -15.2800      1.00000
     45     -15.2548      1.00000
     46     -15.2480      1.00000
     47     -15.2374      1.00000
     48     -15.2088      1.00000
     49     -15.1863      1.00000
     50     -15.1765      1.00000
     51     -15.1628      1.00000
     52     -15.1605      1.00000
     53     -15.1555      1.00000
     54     -15.1455      1.00000
     55     -15.1430      1.00000
     56     -15.1379      1.00000
     57     -15.1362      1.00000
     58     -15.1319      1.00000
     59     -15.1121      1.00000
     60     -15.1022      1.00000
     61     -15.0985      1.00000
     62     -15.0954      1.00000
     63     -15.0762      1.00000
     64     -15.0183      1.00000
     65     -15.0070      1.00000
     66     -14.9256      1.00000
     67     -14.8963      1.00000
     68     -14.8749      1.00000
     69     -14.5858      1.00000
     70     -14.4456      1.00000
     71     -14.4415      1.00000
     72     -14.4313      1.00000
     73     -14.3755      1.00000
     74     -14.3463      1.00000
     75     -14.3437      1.00000
     76     -14.3149      1.00000
     77     -14.2689      1.00000
     78     -14.2619      1.00000
     79     -14.2580      1.00000
     80     -14.2298      1.00000
     81     -13.8385      1.00000
     82     -13.2827      1.00000
     83     -13.1829      1.00000
     84     -13.1720      1.00000
     85     -13.1563      1.00000
     86     -13.1545      1.00000
     87     -13.1174      1.00000
     88     -13.1148      1.00000
     89     -12.9964      1.00000
     90     -12.7802      1.00000
     91     -12.7749      1.00000
     92     -12.7607      1.00000
     93     -12.7373      1.00000
     94     -12.7335      1.00000
     95     -12.3349      1.00000
     96     -12.0683      1.00000
     97     -12.0628      1.00000
     98     -12.0403      1.00000
     99     -12.0383      1.00000
    100     -12.0365      1.00000
    101     -12.0341      1.00000
    102     -12.0012      1.00000
    103     -11.9803      1.00000
    104     -11.9670      1.00000
    105     -11.9496      1.00000
    106     -11.8960      1.00000
    107     -11.8772      1.00000
    108     -11.7079      1.00000
    109     -11.6999      1.00000
    110     -11.6965      1.00000
    111     -11.6882      1.00000
    112     -11.6773      1.00000
    113     -11.6725      1.00000
    114     -11.6626      1.00000
    115     -11.6610      1.00000
    116     -11.6605      1.00000
    117     -11.6477      1.00000
    118     -11.6371      1.00000
    119     -11.6262      1.00000
    120     -11.6224      1.00000
    121     -11.6143      1.00000
    122     -11.6123      1.00000
    123     -11.6068      1.00000
    124     -11.6036      1.00000
    125     -11.6014      1.00000
    126     -11.5948      1.00000
    127     -11.5923      1.00000
    128     -11.5914      1.00000
    129     -11.5892      1.00000
    130     -11.5874      1.00000
    131     -11.5811      1.00000
    132     -11.5645      1.00000
    133     -11.5615      1.00000
    134     -11.3992      1.00000
    135     -11.3843      1.00000
    136     -11.3478      1.00000
    137     -11.3260      1.00000
    138     -11.0432      1.00000
    139     -10.9994      1.00000
    140     -10.9350      1.00000
    141     -10.9297      1.00000
    142     -10.6880      1.00000
    143     -10.3810      1.00000
    144     -10.0778      1.00000
    145     -10.0765      1.00000
    146     -10.0505      1.00000
    147     -10.0276      1.00000
    148     -10.0163      1.00000
    149      -9.9827      1.00000
    150      -9.9620      1.00000
    151      -9.9376      1.00000
    152      -9.9367      1.00000
    153      -9.9105      1.00000
    154      -9.8473      1.00000
    155      -9.6484      1.00000
    156      -9.6073      1.00000
    157      -9.5714      1.00000
    158      -9.5627      1.00000
    159      -9.5584      1.00000
    160      -9.5172      1.00000
    161      -9.5081      1.00000
    162      -9.4990      1.00000
    163      -9.4971      1.00000
    164      -9.4448      1.00000
    165      -9.4343      1.00000
    166      -9.4287      1.00000
    167      -9.4233      1.00000
    168      -9.3708      1.00000
    169      -9.3690      1.00000
    170      -9.3522      1.00000
    171      -9.2933      1.00000
    172      -9.2897      1.00000
    173      -9.2791      1.00000
    174      -9.2525      1.00000
    175      -9.2419      1.00000
    176      -9.2300      1.00000
    177      -9.2122      1.00000
    178      -9.1625      1.00000
    179      -9.0241      1.00000
    180      -9.0166      1.00000
    181      -9.0144      1.00000
    182      -8.8735      1.00000
    183      -8.8684      1.00000
    184      -8.7857      1.00000
    185      -8.6096      1.00000
    186      -8.4297      1.00000
    187      -8.4102      1.00000
    188      -8.4059      1.00000
    189      -7.7808      1.00000
    190      -7.6754      1.00000
    191      -7.6673      1.00000
    192       0.2618      1.00000
    193       0.2635      1.00000
    194       0.2679      1.00000
    195       0.2693      1.00000
    196       0.2756      1.00000
    197       0.2872      1.00000
    198       1.1708      1.00000
    199       1.1882      1.00000
    200       1.1913      1.00000
    201       1.2022      1.00000
    202       1.2204      1.00000
    203       1.2507      1.00000
    204       1.2534      1.00000
    205       1.2577      1.00000
    206       1.2625      1.00000
    207       1.2632      1.00000
    208       1.2902      1.00000
    209       1.3222      1.00000
    210       1.3273      1.00000
    211       1.3338      1.00000
    212       1.3439      1.00000
    213       1.3443      1.00000
    214       1.3530      1.00000
    215       1.3597      1.00000
    216       1.3735      1.00000
    217       1.3756      1.00000
    218       1.3863      1.00000
    219       1.4038      1.00000
    220       1.4254      1.00000
    221       1.4615      1.00000
    222       1.4627      1.00000
    223       1.4694      1.00000
    224       1.5879      1.00000
    225       1.5931      1.00000
    226       1.6025      1.00000
    227       1.6277      1.00000
    228       1.6325      1.00000
    229       1.6394      1.00000
    230       1.6409      1.00000
    231       1.6465      1.00000
    232       1.6758      1.00000
    233       1.6791      1.00000
    234       1.6818      1.00000
    235       1.6857      1.00000
    236       1.6958      1.00000
    237       1.6974      1.00000
    238       1.7192      1.00000
    239       1.7213      1.00000
    240       1.7273      1.00000
    241       1.7294      1.00000
    242       1.7435      1.00000
    243       1.7492      1.00000
    244       1.7930      1.00000
    245       1.8152      1.00000
    246       1.8191      1.00000
    247       1.8628      1.00000
    248       1.8702      1.00000
    249       1.8974      1.00000
    250       1.9142      1.00000
    251       1.9827      1.00000
    252       1.9857      1.00000
    253       2.0122      1.00000
    254       2.0152      1.00000
    255       2.0298      1.00000
    256       2.0411      1.00000
    257       2.0977      1.00000
    258       2.1062      1.00000
    259       2.1297      1.00000
    260       2.1510      1.00000
    261       2.1879      1.00000
    262       2.1913      1.00000
    263       2.2422      1.00000
    264       2.2506      1.00000
    265       2.2531      1.00000
    266       2.4907      1.00000
    267       2.4998      1.00000
    268       2.5079      1.00000
    269       2.5103      1.00000
    270       2.5162      1.00000
    271       2.5204      1.00000
    272       2.5414      1.00000
    273       2.5523      1.00000
    274       2.5652      1.00000
    275       2.6643      1.00000
    276       2.6859      1.00000
    277       2.6972      1.00000
    278       2.8863      1.00000
    279       2.9653      1.00000
    280       2.9740      1.00000
    281       2.9788      1.00000
    282       3.0054      1.00000
    283       3.0201      1.00000
    284       3.0349      1.00000
    285       3.0466      1.00000
    286       3.0750      1.00000
    287       3.0861      1.00000
    288       3.1161      1.00000
    289       3.1343      1.00000
    290       3.1347      1.00000
    291       3.1640      1.00000
    292       3.1831      1.00000
    293       3.1967      1.00000
    294       3.2035      1.00000
    295       3.2222      1.00000
    296       3.2381      1.00000
    297       3.2400      1.00000
    298       3.2726      1.00000
    299       3.2811      1.00000
    300       3.2839      1.00000
    301       3.3019      1.00000
    302       3.3075      1.00000
    303       3.3113      1.00000
    304       3.3239      1.00000
    305       3.3287      1.00000
    306       3.3348      1.00000
    307       3.3394      1.00000
    308       3.3650      1.00000
    309       3.3652      1.00000
    310       3.3805      1.00000
    311       3.3819      1.00000
    312       3.3921      1.00000
    313       3.4482      1.00000
    314       3.4507      1.00000
    315       3.4616      1.00000
    316       3.4628      1.00000
    317       3.4722      1.00000
    318       3.5225      1.00000
    319       3.5245      1.00000
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    324       3.6127      1.00000
    325       3.6234      1.00000
    326       3.6284      1.00000
    327       3.6687      1.00000
    328       3.7150      1.00000
    329       3.7250      1.00000
    330       3.7369      1.00000
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    423       8.7852      0.00000
    424       8.7861      0.00000
    425       8.7879      0.00000
    426       8.7891      0.00000
    427       8.7917      0.00000
    428       8.7921      0.00000
    429       8.7948      0.00000
    430       8.8009      0.00000
    431       8.8081      0.00000
    432       8.8122      0.00000
    433       8.8192      0.00000
    434       8.8213      0.00000
    435       8.8240      0.00000
    436       8.8309      0.00000
    437       8.8379      0.00000
    438       8.8430      0.00000
    439       8.8554      0.00000
    440       8.8573      0.00000
    441       8.8654      0.00000
    442       8.8663      0.00000
    443       8.8734      0.00000
    444       8.8788      0.00000
    445       8.8808      0.00000
    446       8.8854      0.00000
    447       8.8866      0.00000
    448       8.8872      0.00000
    449       8.8957      0.00000
    450       8.9027      0.00000
    451       8.9044      0.00000
    452       8.9296      0.00000
    453       8.9375      0.00000
    454       8.9502      0.00000
    455       8.9528      0.00000
    456       8.9612      0.00000
    457       8.9633      0.00000
    458       8.9661      0.00000
    459       8.9716      0.00000
    460       8.9742      0.00000
    461       8.9769      0.00000
    462       8.9795      0.00000
    463       8.9817      0.00000
    464       8.9867      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
 21.750 -16.324  -0.009  -0.009   0.011   0.006   0.006  -0.008
-16.324   8.070   0.004   0.005  -0.006  -0.003  -0.004   0.004
 -0.009   0.004  10.583   0.004  -0.002  -5.313  -0.003   0.002
 -0.009   0.005   0.004  10.584  -0.001  -0.003  -5.313   0.002
  0.011  -0.006  -0.002  -0.001  10.584   0.002   0.002  -5.315
  0.006  -0.003  -5.313  -0.003   0.002  14.045   0.002  -0.002
  0.006  -0.004  -0.003  -5.313   0.002   0.002  14.045  -0.002
 -0.008   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.001   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.005   0.002   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000  -0.000  -0.003   0.006   0.004   0.002  -0.003  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -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
 21.745 -16.319  -0.009  -0.009   0.011   0.006   0.006  -0.008
-16.319   8.067   0.004   0.005  -0.006  -0.003  -0.004   0.004
 -0.009   0.004  10.580   0.003  -0.002  -5.310  -0.003   0.002
 -0.009   0.005   0.003  10.581  -0.001  -0.003  -5.311   0.002
  0.011  -0.006  -0.002  -0.001  10.580   0.002   0.002  -5.312
  0.006  -0.003  -5.310  -0.003   0.002  14.043   0.002  -0.002
  0.006  -0.004  -0.003  -5.311   0.002   0.002  14.043  -0.002
 -0.008   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.001   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.001   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.004   0.002  -0.003  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.001   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.001   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.007  -0.008   0.011   0.002   0.002  -0.003  -0.012   0.028  -0.002  -0.007   0.006  -0.002   0.006  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.001   0.000   0.006  -0.002   0.002  -0.000  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060   0.000  -0.001  -0.082   0.000  -0.000  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.011  -0.000   0.000   2.061   0.000   0.000  -0.083  -0.007  -0.001  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003   0.001  -0.001   0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.002  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.003  -0.001   0.001   0.000  -0.000
  0.000  -0.012   0.006  -0.000  -0.007  -0.003   0.000   0.003   0.769  -0.004   0.002   0.035  -0.002   0.151  -0.000   0.000
  0.000   0.028  -0.002  -0.003  -0.001   0.001   0.002   0.000  -0.004   0.763  -0.006  -0.011   0.006  -0.000   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.002  -0.006   0.265  -0.002  -0.002   0.000  -0.001   0.047
  0.000  -0.007  -0.000   0.006  -0.008   0.000  -0.003   0.003   0.035  -0.011  -0.002   0.769  -0.003   0.008  -0.002  -0.001
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.001   0.151  -0.000   0.000   0.008  -0.000   0.031  -0.000   0.000
  0.001   0.006   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.149  -0.001  -0.002   0.001  -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   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.008  -0.002  -0.001   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.071   0.262   0.017  -0.009  -0.165  -0.014   0.005   0.043  -0.053   0.023  -0.005  -0.040   0.008  -0.010   0.004
  0.001  -0.005  -0.001  -0.006   0.026   0.001   0.007  -0.031  -0.083   0.104   0.001  -0.088  -0.004  -0.017   0.021   0.000
 -0.003  -0.013   0.186  -0.008   0.002  -0.123  -0.004   0.001   0.028   0.000  -0.014  -0.001  -0.006   0.005   0.001  -0.002
 -0.001   0.060  -0.012  -0.319   0.001   0.016   0.205  -0.000   0.003   0.040  -0.023  -0.049   0.031   0.001   0.007  -0.004
 -0.000   0.041   0.002  -0.011   0.183   0.001   0.004  -0.124  -0.010  -0.000   0.032  -0.012   0.004  -0.001   0.000   0.006
  0.006  -0.039   0.014   0.015  -0.007  -0.004  -0.005   0.002  -0.003  -0.033   0.006   0.009  -0.032  -0.001  -0.007   0.001
 -0.000  -0.045   0.007  -0.002  -0.234  -0.003   0.000   0.158   0.011  -0.001   0.008   0.007   0.025   0.002  -0.000   0.001
 -0.005   0.080  -0.329  -0.022   0.012   0.188   0.016  -0.006  -0.049   0.059  -0.027   0.004   0.047  -0.009   0.011  -0.005
 -0.001   0.005   0.003   0.009  -0.036  -0.002  -0.008   0.034   0.092  -0.115  -0.001   0.097   0.003   0.019  -0.023  -0.000
  0.003   0.016  -0.236   0.008  -0.001   0.140   0.004  -0.001  -0.033   0.001   0.015   0.001   0.007  -0.006  -0.001   0.002
  0.002  -0.069   0.017   0.402  -0.003  -0.018  -0.233   0.001  -0.003  -0.046   0.027   0.057  -0.035  -0.001  -0.008   0.005
  0.000  -0.047  -0.001   0.013  -0.233  -0.002  -0.005   0.141   0.013  -0.000  -0.035   0.014  -0.005   0.002  -0.000  -0.006
 -0.006   0.042  -0.016  -0.017   0.009   0.005   0.005  -0.003   0.003   0.036  -0.007  -0.010   0.036   0.001   0.008  -0.001
  0.000   0.052  -0.009   0.002   0.298   0.004  -0.000  -0.180  -0.013   0.001  -0.009  -0.010  -0.027  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -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   0.001  -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   0.948   0.786   9.613
    2        2.032   5.847   0.947   0.786   9.612
    3        2.032   5.846   0.945   0.784   9.608
    4        2.031   5.846   0.941   0.780   9.598
    5        2.030   5.845   0.935   0.776   9.586
    6        2.030   5.845   0.936   0.777   9.588
    7        2.031   5.846   0.941   0.780   9.597
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.738   1.177   9.803
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.929   0.773   9.576
   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   0.948   0.786   9.613
   15        2.032   5.847   0.948   0.786   9.612
   16        2.031   5.845   0.939   0.779   9.594
   17        2.073   5.814   0.738   1.177   9.801
   18        2.031   5.845   0.939   0.779   9.594
   19        2.032   5.847   0.951   0.785   9.616
   20        2.042   5.839   1.023   0.813   9.717
   21        2.042   5.840   1.024   0.813   9.718
   22        2.032   5.847   0.951   0.785   9.616
   23        2.032   5.847   0.948   0.783   9.610
   24        2.031   5.844   0.939   0.780   9.593
   25        2.032   5.847   0.949   0.784   9.612
   26        2.032   5.847   0.946   0.785   9.608
   27        2.030   5.844   0.930   0.774   9.578
   28        2.030   5.844   0.930   0.774   9.577
   29        2.032   5.847   0.948   0.783   9.611
   30        2.031   5.844   0.938   0.780   9.593
   31        2.032   5.847   0.949   0.784   9.612
   32        2.031   5.846   0.940   0.779   9.596
   33        1.576   3.502   0.000   0.000   5.078
   34        1.577   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.087
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.516   0.000   0.000   5.094
   38        1.578   3.511   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.087
   40        1.576   3.504   0.000   0.000   5.080
   41        1.576   3.504   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.505   0.000   0.000   5.081
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.501   0.000   0.000   5.077
   46        1.577   3.513   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.086
   48        1.576   3.504   0.000   0.000   5.080
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.079
   51        1.577   3.506   0.000   0.000   5.082
   52        1.576   3.503   0.000   0.000   5.079
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   3.507   0.000   0.000   5.083
   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.083
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.506   0.000   0.000   5.083
   66        1.576   3.504   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.509   0.000   0.000   5.084
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.507   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.506   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.579   3.521   0.000   0.000   5.100
   85        1.578   3.509   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.082
   87        1.576   3.505   0.000   0.000   5.081
   88        1.577   3.507   0.000   0.000   5.085
   89        1.576   3.504   0.000   0.000   5.081
   90        1.577   3.508   0.000   0.000   5.085
   91        1.576   3.503   0.000   0.000   5.079
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.883  25.839 628.119



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.011   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.882   0.890
   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   0.000
   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  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.891
   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  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000   0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   29       -0.000  -0.000   0.000  -0.000  -0.000
   30        0.000   0.000  -0.000  -0.002  -0.001
   31        0.000  -0.000   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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      0.0774: real time      0.0774
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     54.2532: real time     54.2853
    FORNL :  cpu time      0.6469: real time      0.6479
    STRESS:  cpu time      1.9547: real time      1.9563
    FORCOR:  cpu time      0.2722: real time      0.2722
    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  -18354.97068-18356.03236-18364.07165    13.77075     4.19020     0.50341
  Hartree  3586.13210  3586.00305  3584.26142    -2.84955     1.74486     0.25327
  E(xc)   -2770.19955 -2770.20368 -2770.21455     0.13769     0.00949     0.00139
  Local   -1464.73622 -1463.57518 -1453.18159    -8.90873    -5.85459    -0.76132
  n-local   724.69966   724.86128   724.86754    -1.63989    -0.18979    -0.09818
  augment  -572.54104  -572.53592  -572.91010    -1.57043    -0.02421    -0.00937
  Kinetic 15511.34919 15511.31587 15510.49532     1.51051     0.16283    -0.01512
  Fock     -982.46335  -982.46679  -981.61188     1.76612    -0.10804    -0.00366
  -------------------------------------------------------------------------------------
  Total      37.44221    37.53836    37.80661     2.21648    -0.06926    -0.12957
  in kB      48.54089    48.66555    49.01332     2.87350    -0.08979    -0.16798
  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
 -----------------------------------------------------------------------------------------------
   -.979E+00 -.187E+02 -.180E+02   0.552E+00 0.190E+02 0.183E+02   0.334E+00 -.285E+00 -.295E+00   0.521E-03 0.208E-03 0.191E-04
   0.184E+02 0.103E+01 -.166E+02   -.187E+02 -.568E+00 0.170E+02   0.270E+00 -.348E+00 -.319E+00   0.221E-03 0.136E-03 -.554E-03
   0.194E+02 -.185E+02 -.131E+01   -.197E+02 0.189E+02 0.160E+01   0.226E+00 -.265E+00 -.225E+00   0.756E-03 -.323E-03 -.587E-03
   -.410E+01 -.434E+01 -.251E+01   0.408E+01 0.432E+01 0.271E+01   0.196E-02 0.277E-02 -.151E+00   -.451E-03 0.820E-03 -.381E-03
   -.377E+02 -.389E+02 -.411E+02   0.375E+02 0.387E+02 0.415E+02   0.145E+00 0.159E+00 -.358E+00   -.365E-03 0.135E-03 0.758E-04
   0.383E+02 0.388E+02 -.405E+02   -.381E+02 -.385E+02 0.410E+02   -.145E+00 -.167E+00 -.368E+00   0.374E-03 -.854E-03 0.195E-03
   0.376E+01 0.492E+01 -.272E+01   -.375E+01 -.490E+01 0.292E+01   0.130E-01 -.280E-01 -.155E+00   0.408E-03 0.232E-03 -.398E-05
   -.426E+02 -.418E+02 -.403E+02   0.422E+02 0.415E+02 0.394E+02   0.261E+00 0.155E+00 0.726E+00   -.177E-04 0.312E-03 -.126E-03
   0.114E+03 -.114E+03 -.116E+03   -.115E+03 0.115E+03 0.116E+03   -.191E+00 0.220E+00 0.298E+00   0.405E-04 -.102E-03 0.580E-04
   0.421E+02 0.422E+02 -.393E+02   -.419E+02 -.418E+02 0.383E+02   -.168E+00 -.268E+00 0.714E+00   0.370E-03 -.579E-03 -.653E-04
   0.377E+02 -.451E+02 0.395E+02   -.370E+02 0.448E+02 -.394E+02   -.560E+00 0.264E+00 -.105E+00   0.483E-03 0.107E-03 -.124E-03
   0.459E+02 -.367E+02 0.388E+02   -.456E+02 0.360E+02 -.387E+02   -.267E+00 0.544E+00 -.805E-01   0.316E-03 -.353E-03 -.452E-03
   0.530E+01 -.550E+01 0.742E+01   -.530E+01 0.550E+01 -.717E+01   0.931E-02 -.469E-03 -.188E+00   0.225E-03 0.690E-03 -.446E-04
   -.193E+02 -.403E+00 -.173E+02   0.196E+02 -.279E-01 0.177E+02   -.243E+00 0.317E+00 -.298E+00   -.241E-03 -.233E-03 0.569E-03
   0.180E+01 0.193E+02 -.168E+02   -.135E+01 -.197E+02 0.172E+02   -.347E+00 0.248E+00 -.306E+00   -.176E-03 -.173E-03 0.109E-02
   -.431E+02 -.413E+02 -.401E+02   0.429E+02 0.411E+02 0.392E+02   0.170E+00 0.197E+00 0.728E+00   -.358E-03 0.373E-03 -.730E-04
   -.114E+03 0.115E+03 -.116E+03   0.114E+03 -.116E+03 0.116E+03   0.196E+00 -.198E+00 0.320E+00   -.539E-03 -.536E-03 -.377E-03
   0.416E+02 0.423E+02 -.400E+02   -.414E+02 -.421E+02 0.391E+02   -.221E+00 -.160E+00 0.718E+00   0.616E-03 -.162E-03 -.220E-03
   -.126E+02 -.127E+02 -.347E+00   0.126E+02 0.127E+02 -.195E+00   0.673E-01 0.525E-01 0.403E+00   -.365E-03 0.362E-03 -.354E-03
   -.118E+03 -.119E+03 0.114E+03   0.117E+03 0.118E+03 -.113E+03   0.112E+01 0.112E+01 -.864E+00   -.521E-03 -.490E-03 0.374E-03
   0.120E+03 0.118E+03 0.113E+03   -.118E+03 -.116E+03 -.112E+03   -.112E+01 -.107E+01 -.809E+00   0.314E-03 -.761E-03 -.268E-03
   0.120E+02 0.117E+02 -.254E+00   -.120E+02 -.117E+02 -.267E+00   -.606E-01 -.468E-01 0.405E+00   -.790E-04 0.352E-03 -.729E-03
   -.237E+01 -.120E+02 0.146E+02   0.276E+01 0.119E+02 -.144E+02   -.313E+00 0.375E-01 -.145E+00   -.468E-03 0.963E-03 0.366E-03
   0.401E+02 -.403E+02 0.461E+02   -.394E+02 0.397E+02 -.452E+02   -.551E+00 0.540E+00 -.693E+00   0.201E-03 -.154E-03 0.129E-03
   0.121E+02 0.276E+01 0.131E+02   -.120E+02 -.317E+01 -.129E+02   -.593E-01 0.327E+00 -.118E+00   -.172E-03 -.450E-03 0.487E-03
   -.190E+02 0.196E+02 -.132E+01   0.193E+02 -.199E+02 0.159E+01   -.230E+00 0.195E+00 -.201E+00   0.979E-04 -.515E-04 -.895E-03
   -.454E+02 0.380E+02 0.389E+02   0.452E+02 -.372E+02 -.388E+02   0.215E+00 -.574E+00 -.761E-01   -.401E-03 -.269E-03 -.589E-03
   -.380E+02 0.453E+02 0.380E+02   0.373E+02 -.450E+02 -.379E+02   0.565E+00 -.245E+00 -.464E-01   -.319E-03 -.865E-05 -.348E-03
   -.127E+02 -.214E+01 0.141E+02   0.126E+02 0.256E+01 -.139E+02   0.682E-01 -.319E+00 -.139E+00   -.314E-04 -.288E-03 0.303E-03
   -.399E+02 0.401E+02 0.469E+02   0.391E+02 -.394E+02 -.460E+02   0.546E+00 -.581E+00 -.715E+00   -.118E-03 -.767E-03 0.958E-03
   0.284E+01 0.124E+02 0.144E+02   -.325E+01 -.123E+02 -.142E+02   0.305E+00 -.750E-01 -.138E+00   0.379E-03 -.116E-04 0.556E-03
   -.501E+01 0.563E+01 0.597E+01   0.507E+01 -.568E+01 -.577E+01   -.366E-01 0.155E-01 -.140E+00   -.578E-03 0.509E-03 0.486E-03
   -.685E+00 -.758E+00 0.317E+01   0.775E+00 0.842E+00 -.331E+01   -.826E-01 -.809E-01 0.127E+00   -.149E-03 -.513E-04 -.592E-03
   -.395E+02 0.395E+02 0.967E+01   0.402E+02 -.402E+02 -.100E+02   -.610E+00 0.637E+00 0.272E+00   -.161E-03 -.245E-03 -.267E-03
   -.283E+02 -.114E+02 0.274E+02   0.283E+02 0.124E+02 -.276E+02   0.216E-01 -.858E+00 0.153E+00   0.142E-03 -.301E-03 0.822E-04
   0.271E+02 0.270E+02 0.145E+02   -.271E+02 -.269E+02 -.156E+02   -.702E-01 -.975E-02 0.102E+01   -.252E-04 -.143E-03 -.195E-04
   0.398E+00 -.451E+00 0.585E+01   -.414E+00 0.514E+00 -.638E+01   -.372E-04 -.773E-01 0.452E+00   -.293E-03 0.288E-03 -.333E-03
   -.265E+02 -.273E+02 0.144E+02   0.263E+02 0.272E+02 -.156E+02   0.100E+00 0.435E-01 0.103E+01   -.290E-03 0.102E-03 -.284E-04
   0.273E+02 0.122E+02 0.268E+02   -.273E+02 -.132E+02 -.269E+02   -.633E-01 0.861E+00 0.109E+00   -.780E-04 -.412E-03 0.482E-03
   0.746E+00 0.748E+01 0.771E+01   -.112E+01 -.752E+01 -.784E+01   0.329E+00 0.422E-01 0.107E+00   -.224E-03 0.455E-03 -.681E-04
   -.815E+01 -.231E+01 0.811E+01   0.818E+01 0.285E+01 -.825E+01   -.301E-01 -.467E+00 0.135E+00   -.320E-03 0.446E-03 0.144E-03
   -.143E+00 0.502E+00 -.253E+01   0.172E+00 -.554E+00 0.285E+01   -.335E-01 0.187E-01 -.289E+00   -.205E-03 0.109E-03 0.693E-04
   -.816E+01 0.764E+01 -.631E+01   0.814E+01 -.760E+01 0.695E+01   0.219E-01 -.261E-01 -.563E+00   -.175E-04 0.590E-04 0.432E-03
   -.406E+02 -.568E+01 -.387E+02   0.414E+02 0.570E+01 0.392E+02   -.708E+00 -.230E-01 -.474E+00   -.208E-03 -.224E-04 0.353E-03
   0.551E+00 -.358E+00 0.338E+01   -.604E+00 0.365E+00 -.356E+01   0.435E-01 -.254E-01 0.152E+00   0.473E-04 -.109E-03 -.227E-03
   0.395E+02 -.389E+02 0.816E+01   -.403E+02 0.397E+02 -.835E+01   0.661E+00 -.623E+00 0.168E+00   0.284E-03 -.125E-03 -.155E-03
   0.110E+02 0.274E+02 0.278E+02   -.119E+02 -.273E+02 -.279E+02   0.741E+00 -.102E+00 0.133E+00   0.142E-03 -.701E-03 -.184E-04
   0.770E+01 0.200E+01 0.715E+01   -.770E+01 -.258E+01 -.719E+01   0.739E-02 0.510E+00 0.377E-01   0.720E-03 0.334E-03 -.149E-03
   -.216E+01 -.751E+01 0.763E+01   0.270E+01 0.750E+01 -.772E+01   -.459E+00 -.906E-02 0.789E-01   -.350E-03 0.287E-03 -.158E-03
   -.319E-01 -.680E+00 -.517E+01   0.646E-01 0.766E+00 0.641E+01   -.389E-01 -.947E-01 -.108E+01   -.486E-04 -.352E-03 0.457E-03
   0.710E+01 0.752E+01 0.710E+00   -.710E+01 -.755E+01 -.967E+00   0.116E-01 0.161E-01 0.214E+00   0.372E-03 -.202E-04 0.351E-03
   0.928E-01 0.537E+00 0.143E+00   -.114E+00 -.598E+00 -.142E+00   0.257E-01 0.261E-01 -.913E-02   -.704E-04 0.770E-03 -.137E-03
   -.696E+01 -.737E+01 0.173E+01   0.690E+01 0.737E+01 -.208E+01   0.532E-01 -.403E-01 0.294E+00   -.186E-03 0.423E-03 -.131E-03
   0.398E+02 0.565E+01 -.393E+02   -.406E+02 -.567E+01 0.399E+02   0.708E+00 0.128E-01 -.553E+00   -.156E-04 -.364E-04 0.231E-03
   -.611E+01 0.689E+01 -.709E+01   0.661E+01 -.679E+01 0.692E+01   -.437E+00 -.949E-01 0.152E+00   0.162E-03 0.222E-04 0.119E-04
   -.699E+01 0.664E+01 -.695E+01   0.690E+01 -.719E+01 0.677E+01   0.861E-01 0.460E+00 0.162E+00   -.144E-03 0.909E-04 0.145E-04
   -.108E+02 -.272E+02 0.270E+02   0.117E+02 0.271E+02 -.271E+02   -.810E+00 0.362E-01 0.134E+00   -.126E-03 0.138E-03 0.296E-03
   0.743E+00 -.487E+00 -.181E+01   -.782E+00 0.526E+00 0.205E+01   0.181E-01 -.330E-01 -.227E+00   -.126E-04 0.594E-03 0.309E-03
   0.815E+01 -.847E+01 -.760E+01   -.817E+01 0.850E+01 0.841E+01   0.217E-01 -.301E-01 -.695E+00   0.320E-03 0.294E-03 -.574E-03
   0.593E+01 0.406E+02 -.387E+02   -.594E+01 -.414E+02 0.392E+02   -.345E-02 0.726E+00 -.442E+00   -.404E-04 -.328E-03 0.495E-03
   0.806E+01 -.675E+01 -.757E+01   -.812E+01 0.729E+01 0.746E+01   0.498E-01 -.493E+00 0.110E+00   0.364E-03 -.244E-03 0.170E-03
   0.704E+01 -.770E+01 -.691E+01   -.764E+01 0.773E+01 0.676E+01   0.511E+00 -.499E-01 0.120E+00   0.523E-03 -.442E-04 -.452E-03
   -.547E+01 -.400E+02 -.392E+02   0.546E+01 0.408E+02 0.398E+02   0.180E-02 -.713E+00 -.523E+00   -.128E-04 0.886E-05 -.327E-03
   0.149E+02 -.149E+02 -.167E+02   -.142E+02 0.142E+02 0.161E+02   -.600E+00 0.554E+00 0.490E+00   0.417E-03 -.392E-03 -.506E-03
   -.785E-01 -.272E+00 -.174E+02   0.997E-01 0.303E+00 0.175E+02   -.282E-01 -.485E-01 -.339E-01   -.149E-03 0.228E-03 -.303E-03
   0.239E+01 -.180E+02 0.168E+01   -.232E+01 0.182E+02 -.170E+01   -.586E-01 -.228E+00 0.328E-01   -.123E-03 0.136E-03 -.308E-03
   -.181E+02 -.180E+02 -.140E+02   0.181E+02 0.180E+02 0.137E+02   -.558E-01 -.492E-01 0.326E+00   0.904E-04 -.190E-03 -.272E-03
   0.683E+00 0.243E+00 -.889E+02   -.696E+00 -.261E+00 0.901E+02   -.477E-02 0.692E-02 -.109E+01   -.382E-03 -.357E-03 0.392E-03
   0.175E+02 0.175E+02 -.137E+02   -.175E+02 -.175E+02 0.133E+02   0.451E-01 -.907E-02 0.383E+00   0.328E-03 -.503E-03 0.370E-03
   -.509E+00 -.412E+00 -.199E+01   0.582E+00 0.454E+00 0.191E+01   -.680E-01 -.439E-01 0.879E-01   0.133E-03 0.307E-03 -.241E-03
   -.194E+02 -.795E+02 0.192E+02   0.206E+02 0.795E+02 -.203E+02   -.100E+01 -.584E-01 0.918E+00   -.161E-03 0.280E-03 -.950E-04
   0.801E+02 0.201E+02 0.201E+02   -.802E+02 -.213E+02 -.212E+02   0.530E-01 0.101E+01 0.968E+00   -.269E-03 -.146E-03 0.711E-04
   -.220E+01 0.171E+02 0.262E+01   0.208E+01 -.172E+02 -.269E+01   0.972E-01 0.900E-01 0.441E-01   -.607E-04 0.218E-03 -.392E-03
   0.125E+02 -.126E+02 0.170E+02   -.120E+02 0.121E+02 -.170E+02   -.443E+00 0.438E+00 0.154E-01   -.703E-04 -.173E-03 -.587E-04
   0.627E+00 0.463E+00 0.168E+02   -.715E+00 -.469E+00 -.171E+02   0.734E-01 -.197E-01 0.221E+00   -.114E-03 -.401E-03 -.397E-03
   0.113E+01 0.139E+01 -.242E+01   -.119E+01 -.182E+01 0.268E+01   0.531E-01 0.354E+00 -.226E+00   0.180E-03 0.265E-03 -.453E-03
   -.154E+02 0.156E+02 -.163E+02   0.147E+02 -.150E+02 0.157E+02   0.564E+00 -.521E+00 0.509E+00   -.255E-04 0.608E-04 0.341E-03
   -.477E+00 -.612E+00 -.179E+02   0.551E+00 0.630E+00 0.179E+02   -.743E-01 -.208E-01 -.188E-01   0.186E-03 0.110E-04 0.100E-03
   -.799E+02 -.189E+02 0.194E+02   0.800E+02 0.201E+02 -.205E+02   -.513E-01 -.100E+01 0.888E+00   -.464E-03 -.418E-03 -.223E-03
   0.195E+02 0.795E+02 0.196E+02   -.207E+02 -.795E+02 -.207E+02   0.105E+01 0.142E-01 0.954E+00   0.128E-03 -.291E-03 -.113E-03
   0.175E+02 -.312E+01 0.209E+01   -.176E+02 0.306E+01 -.214E+01   0.130E+00 0.410E-01 0.434E-01   0.423E-03 0.102E-03 -.210E-03
   -.986E+00 -.945E+00 -.155E+01   -.655E+00 -.696E+00 0.334E+01   0.146E+01 0.144E+01 -.155E+01   -.239E-03 0.118E-03 0.303E-03
   0.560E+00 -.100E+01 0.743E+02   -.587E+00 0.107E+01 -.735E+02   0.267E-01 -.580E-01 -.709E+00   0.228E-03 -.664E-03 0.960E-03
   0.129E+01 0.979E+00 -.403E+00   0.349E+00 0.639E+00 0.210E+01   -.143E+01 -.142E+01 -.149E+01   0.372E-03 -.246E-03 -.624E-04
   0.307E+00 0.118E+00 -.533E+01   -.341E+00 -.140E+00 0.612E+01   0.295E-01 0.471E-03 -.669E+00   -.165E-03 0.423E-03 -.376E-03
   -.205E+01 -.187E+02 -.182E+01   0.216E+01 0.190E+02 0.185E+01   -.996E-01 -.265E+00 -.371E-01   0.288E-04 0.243E-03 -.142E-03
   0.182E+02 0.200E+01 -.166E+01   -.184E+02 -.206E+01 0.162E+01   0.202E+00 0.257E-01 0.403E-01   -.556E-04 -.160E-03 0.651E-03
   -.118E+01 -.789E+00 -.226E+01   0.124E+01 0.108E+01 0.249E+01   -.556E-01 -.253E+00 -.200E+00   -.259E-03 0.443E-03 0.364E-03
   -.183E+02 0.198E+01 0.196E+01   0.185E+02 -.187E+01 -.199E+01   -.176E+00 -.113E+00 0.137E-01   -.382E-03 -.232E-03 -.174E-03
   -.134E+02 0.130E+02 0.159E+02   0.129E+02 -.126E+02 -.158E+02   0.437E+00 -.415E+00 -.466E-01   -.683E-04 -.100E-03 0.174E-03
   -.142E-01 -.598E+00 0.178E+02   0.283E-01 0.624E+00 -.181E+02   -.121E-01 -.284E-01 0.281E+00   0.171E-03 0.301E-03 0.759E-05
   -.178E+02 -.154E+01 -.273E+01   0.179E+02 0.159E+01 0.284E+01   -.127E+00 -.689E-01 -.101E+00   -.168E-03 -.763E-04 0.273E-03
   0.248E+01 0.176E+02 -.170E+01   -.258E+01 -.177E+02 0.169E+01   0.773E-01 0.989E-01 -.187E-02   -.664E-05 -.463E-03 0.565E-03
   -.166E+01 -.159E+01 -.192E+01   0.209E+01 0.171E+01 0.214E+01   -.359E+00 -.118E+00 -.203E+00   0.144E-03 0.445E-03 -.683E-04
   0.731E+00 0.167E+01 -.271E+01   -.107E+01 -.181E+01 0.301E+01   0.292E+00 0.108E+00 -.261E+00   -.444E-03 0.883E-03 0.256E-03
 -----------------------------------------------------------------------------------------------
   0.177E-01 0.670E+00 0.484E+01   -.671E-12 -.355E-14 -.419E-12   0.402E-02 -.127E+01 -.274E+01   -.550E-03 -.430E-03 0.167E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36631      0.03105     -0.01496         0.010174     -0.019921      0.016010
      8.06018      2.72776     -0.01609         0.020760      0.010137      0.000557
      8.06211      0.02973      2.67442        -0.007054      0.013689     -0.003779
      0.00864      0.03890     10.72996        -0.015683     -0.013855     -0.000317
      2.68861      2.71402     -0.01562        -0.023007      0.030221     -0.016848
      5.37769      5.40251     -0.01226        -0.000072      0.019834     -0.038943
      8.05564      8.08644      0.00062         0.020529     -0.013034     -0.003231
      2.68502      0.03747      2.66460         0.003670     -0.013465      0.027678
      5.43197      2.65744      2.59336         0.012077      0.019291     -0.004637
      8.05376      5.40652      2.66510         0.011257     -0.007186      0.007430
      5.37425      0.04081      5.35413        -0.007292      0.006756     -0.013760
      8.04851      2.71965      5.35143         0.000636      0.008876     -0.001774
      8.04979      0.04552      8.04178         0.008760      0.003329      0.012090
      0.00361      5.39735     -0.01264         0.002491     -0.012471     -0.005912
      2.69881      8.08806     -0.00978        -0.001486     -0.012867     -0.011692
      0.01157      2.71154      2.66306        -0.014007      0.008493      0.012085
      2.63461      5.45763      2.59593        -0.028629      0.006999      0.002948
      5.38040      8.07869      2.66769        -0.002361      0.022719     -0.002664
     -0.01386      0.01425      5.35255         0.027713      0.022122     -0.019904
      2.58709      2.61130      5.43562        -0.008794      0.015122     -0.032404
      5.47875      5.50616      5.43803         0.001060      0.006706     -0.000852
      8.07887      8.10563      5.35326        -0.024609     -0.024597      0.005158
      2.69197      0.01529      8.06076        -0.012735     -0.032979     -0.004241
      5.37697      2.71345      8.01901         0.019324      0.018548      0.015523
      8.07580      5.40348      8.05897         0.022460      0.017108      0.018991
      0.00376      8.08903      2.67752         0.015924     -0.024621      0.002667
      0.01631      5.40076      5.35365        -0.007224      0.008934      0.018571
      2.68939      8.07374      5.35728        -0.002372      0.005679      0.013414
     -0.01117      2.72278      8.05683        -0.016375      0.014985      0.020270
      2.68664      5.40482      8.02453        -0.026353      0.023020      0.022907
      5.37397      8.10300      8.06286        -0.019241     -0.008552      0.002213
      0.01274      8.08194      8.04444         0.005468     -0.028282      0.022384
      9.39491      4.05181      4.01489         0.001489      0.011724      0.013799
      1.30133      6.79170      4.04975         0.004770      0.012397     -0.016606
      1.33067      4.02940      6.73070         0.001848     -0.005356      0.000981
      6.75947      6.78253      4.03837        -0.013181      0.031832     -0.011354
      9.39938      9.42086      4.01585        -0.011454     -0.005825      0.002218
      1.31252      1.33351      4.03519        -0.014489      0.001423     -0.005497
      6.73892      4.09530      6.73255        -0.005903     -0.008054      0.009325
      9.42111      6.74174      6.70083         0.011644      0.012690     -0.011474
      1.35063      9.39639      6.70106        -0.008190      0.012352      0.000334
      9.39873      4.06786      9.37918        -0.005333     -0.019014     -0.005803
      1.35767      6.73719      9.35317         0.004667      0.007439     -0.005878
      1.28289      4.02353      1.27694         0.019537     -0.006093     -0.006328
      4.03259      9.42090      4.02255         0.001586     -0.001019     -0.002164
      6.76606      1.32690      4.04000         0.005719     -0.006790      0.017971
      4.05905      6.75971      6.74081         0.007291      0.000707     -0.023534
      6.71295      9.45661      6.69644        -0.000354      0.010256      0.001217
      9.36796      1.38420      6.69594         0.013475     -0.012704     -0.004423
      4.03237      4.05223      9.27557        -0.006719     -0.003641     -0.008259
      6.71906      6.74534      9.39763         0.009051      0.005530     -0.007190
      9.39598      9.43554      9.37845         0.011880     -0.019672     -0.002691
      1.34681      1.37712      9.39372        -0.002383     -0.036399     -0.005305
      6.77915      4.09443      1.27873         0.010610      0.016026     -0.015329
      9.37824      6.73607      1.33904         0.000697      0.002242      0.005799
      1.35224      9.44896      1.33698        -0.003370     -0.009674      0.004629
      4.00301      1.35074      6.72951        -0.008278     -0.009807      0.021498
      4.03306      9.41755      9.38643        -0.013140      0.023677     -0.011412
      6.70744      1.38353      9.34358        -0.007886      0.004464      0.007832
      4.07114      6.80797      1.28253         0.001506      0.009447     -0.000407
      6.71188      9.40375      1.33678        -0.002712     -0.002959      0.008397
      9.41937      1.37812      1.33567        -0.006481     -0.020002     -0.012937
      3.99554      1.31056      1.27600        -0.012710     -0.007392     -0.007168
      6.76041      1.33317      1.27710        -0.010182     -0.013853      0.014035
      9.39785      4.05649      1.33926        -0.006569     -0.004846      0.000625
      9.39979      1.37520      4.01559         0.006246     -0.012950      0.015042
      1.35260      1.37941      1.35045        -0.007981     -0.015973     -0.008594
      4.03299      4.05907      1.29488        -0.013339      0.000055     -0.006065
      6.71361      6.73856      1.35225         0.009481     -0.005732      0.001140
      9.39936      9.42114      1.32948        -0.001676      0.010769      0.013440
      3.97988      1.48794      4.05544         0.008880      0.002323      0.015445
      6.59869      4.11621      4.05846         0.000353     -0.016264     -0.003762
      9.39975      6.73182      4.02192        -0.004866      0.008416     -0.016329
      6.68607      1.40830      6.68175         0.010898     -0.013954      0.016231
      9.40022      4.06379      6.69409        -0.000237     -0.017197      0.010833
      9.39598      1.38506      9.38026         0.003931     -0.022638      0.002285
      1.30644      6.78759      1.28858         0.000096      0.016878     -0.003048
      4.03317      9.42279      1.34499        -0.005722      0.012447     -0.000908
      1.45897      4.00552      4.05749         0.016728     -0.007244     -0.014178
      4.08538      6.62725      4.06260         0.012186      0.003874      0.005100
      6.71137      9.42223      4.01732         0.002643      0.008748      0.007517
      1.31306      1.33979      6.72330         0.022873      0.009696      0.007828
      4.03459      4.05398      6.42365         0.008001      0.013180     -0.031251
      6.74812      6.78400      6.72846        -0.009620     -0.004051     -0.020521
      9.39791      9.42990      6.69719         0.003214     -0.009401      0.017222
      4.03516      1.37349      9.36876         0.003221     -0.004528     -0.010134
      6.71108      4.05713      9.36857         0.000154     -0.011047      0.008778
      9.40258      6.75025      9.38544        -0.004737      0.008717     -0.000884
      1.35334      9.42339      4.02049        -0.000760     -0.001184     -0.005597
      1.36824      6.71590      6.69076         0.010865      0.003165      0.012858
      4.03182      9.41848      6.70302         0.005764      0.016927     -0.001076
      1.35262      4.06563      9.36919        -0.002787     -0.016368     -0.001993
      4.03124      6.73162      9.37677        -0.004416      0.005529     -0.009158
      6.71523      9.42921      9.38271         0.007703     -0.005041     -0.007645
      1.34867      9.42379      9.38418        -0.008545      0.003004      0.002590
 -----------------------------------------------------------------------------------
    total drift:                                0.040519     -0.642877     -0.007536


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25648413 eV

  energy  without entropy=    -1021.25648413  energy(sigma->0) =    -1021.25648413

 d Force = 0.2685340E-02[ 0.156E-03, 0.522E-02]  d Energy = 0.2752570E-02-0.672E-04
 d Force = 0.3855595E+00[ 0.337E+00, 0.434E+00]  d Ewald  = 0.3855560E+00 0.358E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9875: real time      3.9894


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002753  1 .order   -0.002685   -0.005215   -0.000156
  (g-gl).g = 0.427E-02      g.g   = 0.425E-02  gl.gl    = 0.731E-02
 g(Force)  = 0.425E-02   g(Stress)= 0.000E+00 ortho     =-0.922E-05
 gamma     =   0.58453
 trial     =   1.22976
 opt step  =   1.26471  (harmonic =   1.26757) maximal distance =0.00387660
 next E    = -1021.256486   (d E  =  -0.00275)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0900
    FEWALD:  cpu time      0.0045: real time      0.0045

 real space projection operators:
  total allocation   :      64497.00 KBytes
  max/ min on nodes  :       4802.75       3673.69

    ORTHCH:  cpu time      0.2130: real time      0.2130
     LOOP+:  cpu time    411.3984: real time    411.8599


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2665: real time      0.2665
    SETDIJ:  cpu time      3.6967: real time      3.6989
     EDDAV:  cpu time     25.9921: real time     26.0110
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.0339: real time     30.0549

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.4101000E-04  (-0.2597306E-03)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.2536009 magnetization       0.0004623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.68349758
  -Hartree energ DENC   =    -10756.38761733
  -exchange      EXHF   =      2069.62906020
  -V(xc)+E(xc)   XCENC  =      1528.30344130
  PAW double counting   =     61010.18401975   -60402.29374082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12106579
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25644227 eV

  energy without entropy =    -1021.25644227  energy(sigma->0) =    -1021.25644227
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2972
    SETDIJ:  cpu time      3.7053: real time      3.7066
     EDDAV:  cpu time     27.5198: real time     27.5388
       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     31.5833: real time     31.6221

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.4210010E-04  (-0.1959118E-04)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.2536214 magnetization       0.0004763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.68349758
  -Hartree energ DENC   =    -10756.38795349
  -exchange      EXHF   =      2069.62898931
  -V(xc)+E(xc)   XCENC  =      1528.30340977
  PAW double counting   =     61010.18133468   -60402.29106304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12066202
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25648437 eV

  energy without entropy =    -1021.25648437  energy(sigma->0) =    -1021.25648437
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2947
    SETDIJ:  cpu time      3.7147: real time      3.7167
     EDDAV:  cpu time     27.7976: real time     27.8181
       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     31.8719: real time     31.9081

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.3882298E-05  (-0.2437841E-05)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.2536441 magnetization       0.0004855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.68349758
  -Hartree energ DENC   =    -10756.38768244
  -exchange      EXHF   =      2069.62900765
  -V(xc)+E(xc)   XCENC  =      1528.30340703
  PAW double counting   =     61010.18060236   -60402.29029566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12098760
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25648825 eV

  energy without entropy =    -1021.25648825  energy(sigma->0) =    -1021.25648825
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2961
    SETDIJ:  cpu time      3.7110: real time      3.7130
     EDDAV:  cpu time     25.5748: real time     25.5919
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.5676: real time     29.6022

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.2699617E-06  (-0.4692162E-06)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.2536441 magnetization       0.0004855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.68349758
  -Hartree energ DENC   =    -10756.38756060
  -exchange      EXHF   =      2069.62915495
  -V(xc)+E(xc)   XCENC  =      1528.30342435
  PAW double counting   =     61010.18117213   -60402.29080602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12133375
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25648852 eV

  energy without entropy =    -1021.25648852  energy(sigma->0) =    -1021.25648852
  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 -73.5967       2 -73.5947       3 -73.6209       4 -73.6637       5 -73.6560
       6 -73.6439       7 -73.6625       8 -73.6498       9 -69.8331      10 -73.6458
      11 -73.7416      12 -73.7369      13 -73.6864      14 -73.5878      15 -73.5931
      16 -73.6439      17 -69.8334      18 -73.6450      19 -73.6607      20 -73.5325
      21 -73.5286      22 -73.6588      23 -73.6852      24 -73.7081      25 -73.6691
      26 -73.6171      27 -73.7255      28 -73.7330      29 -73.6765      30 -73.7029
      31 -73.6711      32 -73.6810      33 -61.2864      34 -61.1720      35 -61.3284
      36 -61.3042      37 -61.3888      38 -61.3028      39 -61.3278      40 -61.2453
      41 -61.2569      42 -61.3657      43 -61.2042      44 -61.1319      45 -61.2841
      46 -61.1737      47 -61.3260      48 -61.2539      49 -61.2566      50 -61.2971
      51 -61.2626      52 -61.2118      53 -61.2706      54 -61.1427      55 -61.2208
      56 -61.2238      57 -61.3373      58 -61.3776      59 -61.2212      60 -61.1374
      61 -61.2265      62 -61.2248      63 -61.1472      64 -61.2836      65 -61.1690
      66 -61.2101      67 -61.2478      68 -61.0251      69 -61.2393      70 -61.2835
      71 -61.1519      72 -61.1500      73 -61.2101      74 -61.3344      75 -61.2477
      76 -61.2976      77 -61.2857      78 -61.1751      79 -61.1458      80 -61.1548
      81 -61.2161      82 -61.4879      83 -61.2579      84 -61.4858      85 -61.3312
      86 -61.2200      87 -61.2042      88 -61.2921      89 -61.2089      90 -61.3155
      91 -61.2483      92 -61.2058      93 -61.1991      94 -61.3007      95 -61.2979



 E-fermi :   7.9400     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9617205398

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5295      1.00000
      2     -30.3860      1.00000
      3     -30.3856      1.00000
      4     -30.3789      1.00000
      5     -30.3758      1.00000
      6     -30.3726      1.00000
      7     -30.3425      1.00000
      8     -30.3172      1.00000
      9     -30.3137      1.00000
     10     -30.3119      1.00000
     11     -30.3108      1.00000
     12     -30.3002      1.00000
     13     -30.2973      1.00000
     14     -30.2858      1.00000
     15     -30.2830      1.00000
     16     -30.2761      1.00000
     17     -30.2730      1.00000
     18     -30.2657      1.00000
     19     -30.2625      1.00000
     20     -30.2572      1.00000
     21     -30.2503      1.00000
     22     -30.2254      1.00000
     23     -30.2184      1.00000
     24     -30.2133      1.00000
     25     -30.2085      1.00000
     26     -30.1935      1.00000
     27     -30.1898      1.00000
     28     -30.1836      1.00000
     29     -30.1781      1.00000
     30     -30.1624      1.00000
     31     -28.3527      1.00000
     32     -27.9257      1.00000
     33     -16.1044      1.00000
     34     -16.0428      1.00000
     35     -16.0388      1.00000
     36     -15.7737      1.00000
     37     -15.6940      1.00000
     38     -15.6842      1.00000
     39     -15.6782      1.00000
     40     -15.4125      1.00000
     41     -15.3103      1.00000
     42     -15.2969      1.00000
     43     -15.2806      1.00000
     44     -15.2800      1.00000
     45     -15.2552      1.00000
     46     -15.2478      1.00000
     47     -15.2374      1.00000
     48     -15.2089      1.00000
     49     -15.1863      1.00000
     50     -15.1767      1.00000
     51     -15.1629      1.00000
     52     -15.1604      1.00000
     53     -15.1555      1.00000
     54     -15.1454      1.00000
     55     -15.1431      1.00000
     56     -15.1380      1.00000
     57     -15.1361      1.00000
     58     -15.1320      1.00000
     59     -15.1120      1.00000
     60     -15.1021      1.00000
     61     -15.0986      1.00000
     62     -15.0954      1.00000
     63     -15.0761      1.00000
     64     -15.0183      1.00000
     65     -15.0071      1.00000
     66     -14.9264      1.00000
     67     -14.8953      1.00000
     68     -14.8748      1.00000
     69     -14.5858      1.00000
     70     -14.4457      1.00000
     71     -14.4415      1.00000
     72     -14.4313      1.00000
     73     -14.3755      1.00000
     74     -14.3465      1.00000
     75     -14.3436      1.00000
     76     -14.3147      1.00000
     77     -14.2688      1.00000
     78     -14.2618      1.00000
     79     -14.2580      1.00000
     80     -14.2298      1.00000
     81     -13.8383      1.00000
     82     -13.2827      1.00000
     83     -13.1830      1.00000
     84     -13.1720      1.00000
     85     -13.1564      1.00000
     86     -13.1545      1.00000
     87     -13.1174      1.00000
     88     -13.1147      1.00000
     89     -12.9964      1.00000
     90     -12.7803      1.00000
     91     -12.7757      1.00000
     92     -12.7597      1.00000
     93     -12.7374      1.00000
     94     -12.7333      1.00000
     95     -12.3349      1.00000
     96     -12.0683      1.00000
     97     -12.0628      1.00000
     98     -12.0409      1.00000
     99     -12.0383      1.00000
    100     -12.0364      1.00000
    101     -12.0338      1.00000
    102     -12.0012      1.00000
    103     -11.9803      1.00000
    104     -11.9672      1.00000
    105     -11.9496      1.00000
    106     -11.8960      1.00000
    107     -11.8771      1.00000
    108     -11.7080      1.00000
    109     -11.7000      1.00000
    110     -11.6963      1.00000
    111     -11.6885      1.00000
    112     -11.6775      1.00000
    113     -11.6725      1.00000
    114     -11.6624      1.00000
    115     -11.6612      1.00000
    116     -11.6604      1.00000
    117     -11.6478      1.00000
    118     -11.6371      1.00000
    119     -11.6263      1.00000
    120     -11.6224      1.00000
    121     -11.6143      1.00000
    122     -11.6124      1.00000
    123     -11.6072      1.00000
    124     -11.6039      1.00000
    125     -11.6014      1.00000
    126     -11.5953      1.00000
    127     -11.5923      1.00000
    128     -11.5911      1.00000
    129     -11.5888      1.00000
    130     -11.5873      1.00000
    131     -11.5809      1.00000
    132     -11.5644      1.00000
    133     -11.5615      1.00000
    134     -11.3993      1.00000
    135     -11.3841      1.00000
    136     -11.3468      1.00000
    137     -11.3271      1.00000
    138     -11.0445      1.00000
    139     -11.0020      1.00000
    140     -10.9315      1.00000
    141     -10.9295      1.00000
    142     -10.6875      1.00000
    143     -10.3807      1.00000
    144     -10.0779      1.00000
    145     -10.0765      1.00000
    146     -10.0505      1.00000
    147     -10.0276      1.00000
    148     -10.0164      1.00000
    149      -9.9823      1.00000
    150      -9.9611      1.00000
    151      -9.9380      1.00000
    152      -9.9356      1.00000
    153      -9.9121      1.00000
    154      -9.8475      1.00000
    155      -9.6485      1.00000
    156      -9.6071      1.00000
    157      -9.5721      1.00000
    158      -9.5621      1.00000
    159      -9.5574      1.00000
    160      -9.5175      1.00000
    161      -9.5080      1.00000
    162      -9.4988      1.00000
    163      -9.4973      1.00000
    164      -9.4461      1.00000
    165      -9.4340      1.00000
    166      -9.4288      1.00000
    167      -9.4217      1.00000
    168      -9.3709      1.00000
    169      -9.3692      1.00000
    170      -9.3523      1.00000
    171      -9.2925      1.00000
    172      -9.2905      1.00000
    173      -9.2790      1.00000
    174      -9.2507      1.00000
    175      -9.2416      1.00000
    176      -9.2319      1.00000
    177      -9.2120      1.00000
    178      -9.1625      1.00000
    179      -9.0232      1.00000
    180      -9.0198      1.00000
    181      -9.0096      1.00000
    182      -8.8726      1.00000
    183      -8.8699      1.00000
    184      -8.7896      1.00000
    185      -8.6077      1.00000
    186      -8.4299      1.00000
    187      -8.4099      1.00000
    188      -8.4069      1.00000
    189      -7.7805      1.00000
    190      -7.6756      1.00000
    191      -7.6673      1.00000
    192       0.2617      1.00000
    193       0.2635      1.00000
    194       0.2679      1.00000
    195       0.2693      1.00000
    196       0.2756      1.00000
    197       0.2872      1.00000
    198       1.1708      1.00000
    199       1.1877      1.00000
    200       1.1918      1.00000
    201       1.2019      1.00000
    202       1.2207      1.00000
    203       1.2507      1.00000
    204       1.2534      1.00000
    205       1.2578      1.00000
    206       1.2625      1.00000
    207       1.2632      1.00000
    208       1.2903      1.00000
    209       1.3222      1.00000
    210       1.3273      1.00000
    211       1.3338      1.00000
    212       1.3440      1.00000
    213       1.3444      1.00000
    214       1.3531      1.00000
    215       1.3597      1.00000
    216       1.3734      1.00000
    217       1.3755      1.00000
    218       1.3863      1.00000
    219       1.4041      1.00000
    220       1.4252      1.00000
    221       1.4613      1.00000
    222       1.4625      1.00000
    223       1.4698      1.00000
    224       1.5880      1.00000
    225       1.5931      1.00000
    226       1.6024      1.00000
    227       1.6285      1.00000
    228       1.6324      1.00000
    229       1.6394      1.00000
    230       1.6404      1.00000
    231       1.6465      1.00000
    232       1.6757      1.00000
    233       1.6792      1.00000
    234       1.6816      1.00000
    235       1.6856      1.00000
    236       1.6959      1.00000
    237       1.6975      1.00000
    238       1.7191      1.00000
    239       1.7210      1.00000
    240       1.7275      1.00000
    241       1.7296      1.00000
    242       1.7436      1.00000
    243       1.7492      1.00000
    244       1.7931      1.00000
    245       1.8153      1.00000
    246       1.8191      1.00000
    247       1.8625      1.00000
    248       1.8705      1.00000
    249       1.8975      1.00000
    250       1.9143      1.00000
    251       1.9827      1.00000
    252       1.9857      1.00000
    253       2.0122      1.00000
    254       2.0152      1.00000
    255       2.0298      1.00000
    256       2.0410      1.00000
    257       2.0980      1.00000
    258       2.1062      1.00000
    259       2.1296      1.00000
    260       2.1508      1.00000
    261       2.1878      1.00000
    262       2.1913      1.00000
    263       2.2422      1.00000
    264       2.2506      1.00000
    265       2.2531      1.00000
    266       2.4906      1.00000
    267       2.4999      1.00000
    268       2.5078      1.00000
    269       2.5108      1.00000
    270       2.5159      1.00000
    271       2.5205      1.00000
    272       2.5414      1.00000
    273       2.5524      1.00000
    274       2.5652      1.00000
    275       2.6643      1.00000
    276       2.6867      1.00000
    277       2.6964      1.00000
    278       2.8863      1.00000
    279       2.9652      1.00000
    280       2.9740      1.00000
    281       2.9789      1.00000
    282       3.0054      1.00000
    283       3.0201      1.00000
    284       3.0349      1.00000
    285       3.0466      1.00000
    286       3.0751      1.00000
    287       3.0862      1.00000
    288       3.1178      1.00000
    289       3.1326      1.00000
    290       3.1347      1.00000
    291       3.1640      1.00000
    292       3.1833      1.00000
    293       3.1962      1.00000
    294       3.2036      1.00000
    295       3.2225      1.00000
    296       3.2377      1.00000
    297       3.2405      1.00000
    298       3.2725      1.00000
    299       3.2817      1.00000
    300       3.2835      1.00000
    301       3.3019      1.00000
    302       3.3076      1.00000
    303       3.3114      1.00000
    304       3.3243      1.00000
    305       3.3286      1.00000
    306       3.3348      1.00000
    307       3.3390      1.00000
    308       3.3653      1.00000
    309       3.3654      1.00000
    310       3.3805      1.00000
    311       3.3815      1.00000
    312       3.3921      1.00000
    313       3.4481      1.00000
    314       3.4506      1.00000
    315       3.4617      1.00000
    316       3.4631      1.00000
    317       3.4721      1.00000
    318       3.5224      1.00000
    319       3.5245      1.00000
    320       3.5347      1.00000
    321       3.5526      1.00000
    322       3.5800      1.00000
    323       3.6022      1.00000
    324       3.6129      1.00000
    325       3.6236      1.00000
    326       3.6285      1.00000
    327       3.6689      1.00000
    328       3.7149      1.00000
    329       3.7244      1.00000
    330       3.7375      1.00000
    331       3.7497      1.00000
    332       3.7914      1.00000
    333       3.7964      1.00000
    334       3.8057      1.00000
    335       3.8420      1.00000
    336       3.8477      1.00000
    337       3.8503      1.00000
    338       3.8738      1.00000
    339       3.8769      1.00000
    340       3.8817      1.00000
    341       3.8846      1.00000
    342       3.9046      1.00000
    343       3.9071      1.00000
    344       3.9084      1.00000
    345       3.9120      1.00000
    346       3.9152      1.00000
    347       3.9351      1.00000
    348       3.9467      1.00000
    349       3.9480      1.00000
    350       3.9833      1.00000
    351       4.0013      1.00000
    352       4.0045      1.00000
    353       4.0170      1.00000
    354       4.0967      1.00000
    355       4.1053      1.00000
    356       4.1109      1.00000
    357       4.3192      1.00000
    358       4.3614      1.00000
    359       4.3934      1.00000
    360       4.4049      1.00000
    361       4.4072      1.00000
    362       4.4230      1.00000
    363       4.4418      1.00000
    364       4.4509      1.00000
    365       4.4654      1.00000
    366       4.4679      1.00000
    367       4.4693      1.00000
    368       4.4846      1.00000
    369       4.6442      1.00000
    370       4.6465      1.00000
    371       4.6539      1.00000
    372       4.7066      1.00000
    373       4.7261      1.00000
    374       4.7286      1.00000
    375       4.7308      1.00000
    376       4.7436      1.00000
    377       4.7626      1.00000
    378       4.7763      1.00000
    379       4.7814      1.00000
    380       4.7905      1.00000
    381       7.7152      1.00000
    382       8.4640      0.00000
    383       8.4669      0.00000
    384       8.4820      0.00000
    385       8.4942      0.00000
    386       8.5510      0.00000
    387       8.5643      0.00000
    388       8.5652      0.00000
    389       8.5704      0.00000
    390       8.5711      0.00000
    391       8.5871      0.00000
    392       8.6215      0.00000
    393       8.6299      0.00000
    394       8.6394      0.00000
    395       8.6432      0.00000
    396       8.6433      0.00000
    397       8.6485      0.00000
    398       8.6521      0.00000
    399       8.6534      0.00000
    400       8.6543      0.00000
    401       8.6558      0.00000
    402       8.6596      0.00000
    403       8.6737      0.00000
    404       8.6775      0.00000
    405       8.6807      0.00000
    406       8.6834      0.00000
    407       8.6964      0.00000
    408       8.7026      0.00000
    409       8.7113      0.00000
    410       8.7148      0.00000
    411       8.7378      0.00000
    412       8.7448      0.00000
    413       8.7529      0.00000
    414       8.7633      0.00000
    415       8.7693      0.00000
    416       8.7700      0.00000
    417       8.7713      0.00000
    418       8.7748      0.00000
    419       8.7762      0.00000
    420       8.7777      0.00000
    421       8.7808      0.00000
    422       8.7837      0.00000
    423       8.7850      0.00000
    424       8.7862      0.00000
    425       8.7882      0.00000
    426       8.7892      0.00000
    427       8.7917      0.00000
    428       8.7919      0.00000
    429       8.7947      0.00000
    430       8.8008      0.00000
    431       8.8081      0.00000
    432       8.8121      0.00000
    433       8.8193      0.00000
    434       8.8208      0.00000
    435       8.8240      0.00000
    436       8.8305      0.00000
    437       8.8379      0.00000
    438       8.8430      0.00000
    439       8.8552      0.00000
    440       8.8568      0.00000
    441       8.8655      0.00000
    442       8.8672      0.00000
    443       8.8735      0.00000
    444       8.8790      0.00000
    445       8.8808      0.00000
    446       8.8854      0.00000
    447       8.8867      0.00000
    448       8.8869      0.00000
    449       8.8957      0.00000
    450       8.9028      0.00000
    451       8.9045      0.00000
    452       8.9295      0.00000
    453       8.9372      0.00000
    454       8.9501      0.00000
    455       8.9528      0.00000
    456       8.9610      0.00000
    457       8.9633      0.00000
    458       8.9659      0.00000
    459       8.9716      0.00000
    460       8.9737      0.00000
    461       8.9774      0.00000
    462       8.9788      0.00000
    463       8.9814      0.00000
    464       8.9855      0.00000
 Fermi energy:         7.9400182798

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5294      1.00000
      2     -30.3858      1.00000
      3     -30.3855      1.00000
      4     -30.3789      1.00000
      5     -30.3757      1.00000
      6     -30.3724      1.00000
      7     -30.3425      1.00000
      8     -30.3171      1.00000
      9     -30.3136      1.00000
     10     -30.3118      1.00000
     11     -30.3110      1.00000
     12     -30.3002      1.00000
     13     -30.2974      1.00000
     14     -30.2858      1.00000
     15     -30.2830      1.00000
     16     -30.2760      1.00000
     17     -30.2725      1.00000
     18     -30.2650      1.00000
     19     -30.2634      1.00000
     20     -30.2572      1.00000
     21     -30.2504      1.00000
     22     -30.2254      1.00000
     23     -30.2185      1.00000
     24     -30.2132      1.00000
     25     -30.2086      1.00000
     26     -30.1926      1.00000
     27     -30.1897      1.00000
     28     -30.1831      1.00000
     29     -30.1789      1.00000
     30     -30.1630      1.00000
     31     -28.3539      1.00000
     32     -27.9252      1.00000
     33     -16.1044      1.00000
     34     -16.0428      1.00000
     35     -16.0388      1.00000
     36     -15.7737      1.00000
     37     -15.6941      1.00000
     38     -15.6842      1.00000
     39     -15.6782      1.00000
     40     -15.4125      1.00000
     41     -15.3103      1.00000
     42     -15.2969      1.00000
     43     -15.2806      1.00000
     44     -15.2800      1.00000
     45     -15.2550      1.00000
     46     -15.2481      1.00000
     47     -15.2374      1.00000
     48     -15.2088      1.00000
     49     -15.1863      1.00000
     50     -15.1766      1.00000
     51     -15.1628      1.00000
     52     -15.1603      1.00000
     53     -15.1554      1.00000
     54     -15.1455      1.00000
     55     -15.1431      1.00000
     56     -15.1380      1.00000
     57     -15.1361      1.00000
     58     -15.1320      1.00000
     59     -15.1120      1.00000
     60     -15.1021      1.00000
     61     -15.0985      1.00000
     62     -15.0953      1.00000
     63     -15.0762      1.00000
     64     -15.0183      1.00000
     65     -15.0070      1.00000
     66     -14.9256      1.00000
     67     -14.8962      1.00000
     68     -14.8750      1.00000
     69     -14.5858      1.00000
     70     -14.4457      1.00000
     71     -14.4415      1.00000
     72     -14.4313      1.00000
     73     -14.3754      1.00000
     74     -14.3464      1.00000
     75     -14.3437      1.00000
     76     -14.3148      1.00000
     77     -14.2689      1.00000
     78     -14.2618      1.00000
     79     -14.2582      1.00000
     80     -14.2298      1.00000
     81     -13.8384      1.00000
     82     -13.2827      1.00000
     83     -13.1830      1.00000
     84     -13.1720      1.00000
     85     -13.1563      1.00000
     86     -13.1546      1.00000
     87     -13.1174      1.00000
     88     -13.1148      1.00000
     89     -12.9964      1.00000
     90     -12.7802      1.00000
     91     -12.7749      1.00000
     92     -12.7607      1.00000
     93     -12.7374      1.00000
     94     -12.7333      1.00000
     95     -12.3349      1.00000
     96     -12.0683      1.00000
     97     -12.0628      1.00000
     98     -12.0404      1.00000
     99     -12.0382      1.00000
    100     -12.0365      1.00000
    101     -12.0340      1.00000
    102     -12.0011      1.00000
    103     -11.9804      1.00000
    104     -11.9670      1.00000
    105     -11.9496      1.00000
    106     -11.8960      1.00000
    107     -11.8772      1.00000
    108     -11.7080      1.00000
    109     -11.6999      1.00000
    110     -11.6964      1.00000
    111     -11.6882      1.00000
    112     -11.6773      1.00000
    113     -11.6724      1.00000
    114     -11.6626      1.00000
    115     -11.6610      1.00000
    116     -11.6605      1.00000
    117     -11.6477      1.00000
    118     -11.6371      1.00000
    119     -11.6262      1.00000
    120     -11.6224      1.00000
    121     -11.6143      1.00000
    122     -11.6124      1.00000
    123     -11.6069      1.00000
    124     -11.6036      1.00000
    125     -11.6014      1.00000
    126     -11.5949      1.00000
    127     -11.5922      1.00000
    128     -11.5914      1.00000
    129     -11.5892      1.00000
    130     -11.5874      1.00000
    131     -11.5810      1.00000
    132     -11.5644      1.00000
    133     -11.5614      1.00000
    134     -11.3992      1.00000
    135     -11.3844      1.00000
    136     -11.3478      1.00000
    137     -11.3260      1.00000
    138     -11.0431      1.00000
    139     -10.9993      1.00000
    140     -10.9349      1.00000
    141     -10.9297      1.00000
    142     -10.6880      1.00000
    143     -10.3810      1.00000
    144     -10.0778      1.00000
    145     -10.0765      1.00000
    146     -10.0505      1.00000
    147     -10.0275      1.00000
    148     -10.0163      1.00000
    149      -9.9828      1.00000
    150      -9.9620      1.00000
    151      -9.9376      1.00000
    152      -9.9367      1.00000
    153      -9.9105      1.00000
    154      -9.8473      1.00000
    155      -9.6484      1.00000
    156      -9.6074      1.00000
    157      -9.5714      1.00000
    158      -9.5628      1.00000
    159      -9.5583      1.00000
    160      -9.5172      1.00000
    161      -9.5080      1.00000
    162      -9.4990      1.00000
    163      -9.4971      1.00000
    164      -9.4448      1.00000
    165      -9.4343      1.00000
    166      -9.4288      1.00000
    167      -9.4233      1.00000
    168      -9.3707      1.00000
    169      -9.3690      1.00000
    170      -9.3523      1.00000
    171      -9.2934      1.00000
    172      -9.2897      1.00000
    173      -9.2791      1.00000
    174      -9.2525      1.00000
    175      -9.2419      1.00000
    176      -9.2300      1.00000
    177      -9.2122      1.00000
    178      -9.1624      1.00000
    179      -9.0241      1.00000
    180      -9.0166      1.00000
    181      -9.0144      1.00000
    182      -8.8736      1.00000
    183      -8.8684      1.00000
    184      -8.7857      1.00000
    185      -8.6096      1.00000
    186      -8.4297      1.00000
    187      -8.4102      1.00000
    188      -8.4059      1.00000
    189      -7.7808      1.00000
    190      -7.6755      1.00000
    191      -7.6673      1.00000
    192       0.2618      1.00000
    193       0.2635      1.00000
    194       0.2679      1.00000
    195       0.2693      1.00000
    196       0.2756      1.00000
    197       0.2872      1.00000
    198       1.1707      1.00000
    199       1.1882      1.00000
    200       1.1914      1.00000
    201       1.2022      1.00000
    202       1.2204      1.00000
    203       1.2507      1.00000
    204       1.2534      1.00000
    205       1.2577      1.00000
    206       1.2625      1.00000
    207       1.2632      1.00000
    208       1.2902      1.00000
    209       1.3222      1.00000
    210       1.3273      1.00000
    211       1.3338      1.00000
    212       1.3439      1.00000
    213       1.3443      1.00000
    214       1.3531      1.00000
    215       1.3597      1.00000
    216       1.3734      1.00000
    217       1.3756      1.00000
    218       1.3863      1.00000
    219       1.4038      1.00000
    220       1.4254      1.00000
    221       1.4615      1.00000
    222       1.4626      1.00000
    223       1.4694      1.00000
    224       1.5880      1.00000
    225       1.5930      1.00000
    226       1.6025      1.00000
    227       1.6277      1.00000
    228       1.6324      1.00000
    229       1.6394      1.00000
    230       1.6409      1.00000
    231       1.6465      1.00000
    232       1.6757      1.00000
    233       1.6792      1.00000
    234       1.6818      1.00000
    235       1.6858      1.00000
    236       1.6958      1.00000
    237       1.6974      1.00000
    238       1.7191      1.00000
    239       1.7212      1.00000
    240       1.7273      1.00000
    241       1.7295      1.00000
    242       1.7436      1.00000
    243       1.7492      1.00000
    244       1.7930      1.00000
    245       1.8153      1.00000
    246       1.8191      1.00000
    247       1.8628      1.00000
    248       1.8702      1.00000
    249       1.8974      1.00000
    250       1.9143      1.00000
    251       1.9827      1.00000
    252       1.9857      1.00000
    253       2.0122      1.00000
    254       2.0152      1.00000
    255       2.0298      1.00000
    256       2.0411      1.00000
    257       2.0977      1.00000
    258       2.1062      1.00000
    259       2.1296      1.00000
    260       2.1510      1.00000
    261       2.1879      1.00000
    262       2.1913      1.00000
    263       2.2422      1.00000
    264       2.2505      1.00000
    265       2.2531      1.00000
    266       2.4907      1.00000
    267       2.4999      1.00000
    268       2.5079      1.00000
    269       2.5103      1.00000
    270       2.5162      1.00000
    271       2.5205      1.00000
    272       2.5414      1.00000
    273       2.5524      1.00000
    274       2.5651      1.00000
    275       2.6643      1.00000
    276       2.6859      1.00000
    277       2.6972      1.00000
    278       2.8863      1.00000
    279       2.9653      1.00000
    280       2.9739      1.00000
    281       2.9788      1.00000
    282       3.0054      1.00000
    283       3.0201      1.00000
    284       3.0348      1.00000
    285       3.0466      1.00000
    286       3.0751      1.00000
    287       3.0861      1.00000
    288       3.1161      1.00000
    289       3.1342      1.00000
    290       3.1346      1.00000
    291       3.1640      1.00000
    292       3.1832      1.00000
    293       3.1966      1.00000
    294       3.2036      1.00000
    295       3.2222      1.00000
    296       3.2381      1.00000
    297       3.2400      1.00000
    298       3.2726      1.00000
    299       3.2811      1.00000
    300       3.2839      1.00000
    301       3.3019      1.00000
    302       3.3075      1.00000
    303       3.3113      1.00000
    304       3.3239      1.00000
    305       3.3286      1.00000
    306       3.3348      1.00000
    307       3.3394      1.00000
    308       3.3651      1.00000
    309       3.3652      1.00000
    310       3.3805      1.00000
    311       3.3819      1.00000
    312       3.3921      1.00000
    313       3.4482      1.00000
    314       3.4506      1.00000
    315       3.4616      1.00000
    316       3.4629      1.00000
    317       3.4722      1.00000
    318       3.5225      1.00000
    319       3.5245      1.00000
    320       3.5347      1.00000
    321       3.5526      1.00000
    322       3.5802      1.00000
    323       3.6023      1.00000
    324       3.6128      1.00000
    325       3.6234      1.00000
    326       3.6284      1.00000
    327       3.6686      1.00000
    328       3.7149      1.00000
    329       3.7250      1.00000
    330       3.7369      1.00000
    331       3.7497      1.00000
    332       3.7910      1.00000
    333       3.7968      1.00000
    334       3.8057      1.00000
    335       3.8417      1.00000
    336       3.8471      1.00000
    337       3.8511      1.00000
    338       3.8732      1.00000
    339       3.8774      1.00000
    340       3.8816      1.00000
    341       3.8847      1.00000
    342       3.9043      1.00000
    343       3.9070      1.00000
    344       3.9089      1.00000
    345       3.9118      1.00000
    346       3.9151      1.00000
    347       3.9352      1.00000
    348       3.9468      1.00000
    349       3.9479      1.00000
    350       3.9834      1.00000
    351       4.0014      1.00000
    352       4.0042      1.00000
    353       4.0170      1.00000
    354       4.0967      1.00000
    355       4.1050      1.00000
    356       4.1113      1.00000
    357       4.3191      1.00000
    358       4.3617      1.00000
    359       4.3932      1.00000
    360       4.4048      1.00000
    361       4.4074      1.00000
    362       4.4228      1.00000
    363       4.4417      1.00000
    364       4.4507      1.00000
    365       4.4655      1.00000
    366       4.4684      1.00000
    367       4.4693      1.00000
    368       4.4846      1.00000
    369       4.6442      1.00000
    370       4.6467      1.00000
    371       4.6536      1.00000
    372       4.7064      1.00000
    373       4.7276      1.00000
    374       4.7288      1.00000
    375       4.7294      1.00000
    376       4.7435      1.00000
    377       4.7628      1.00000
    378       4.7765      1.00000
    379       4.7812      1.00000
    380       4.7903      1.00000
    381       7.7100      1.00000
    382       8.4643      0.00000
    383       8.4670      0.00000
    384       8.4821      0.00000
    385       8.4940      0.00000
    386       8.5513      0.00000
    387       8.5649      0.00000
    388       8.5658      0.00000
    389       8.5703      0.00000
    390       8.5712      0.00000
    391       8.5871      0.00000
    392       8.6215      0.00000
    393       8.6301      0.00000
    394       8.6399      0.00000
    395       8.6431      0.00000
    396       8.6434      0.00000
    397       8.6493      0.00000
    398       8.6524      0.00000
    399       8.6529      0.00000
    400       8.6543      0.00000
    401       8.6558      0.00000
    402       8.6595      0.00000
    403       8.6747      0.00000
    404       8.6769      0.00000
    405       8.6809      0.00000
    406       8.6835      0.00000
    407       8.6963      0.00000
    408       8.7031      0.00000
    409       8.7115      0.00000
    410       8.7145      0.00000
    411       8.7378      0.00000
    412       8.7447      0.00000
    413       8.7539      0.00000
    414       8.7636      0.00000
    415       8.7693      0.00000
    416       8.7704      0.00000
    417       8.7718      0.00000
    418       8.7745      0.00000
    419       8.7762      0.00000
    420       8.7779      0.00000
    421       8.7808      0.00000
    422       8.7839      0.00000
    423       8.7852      0.00000
    424       8.7861      0.00000
    425       8.7879      0.00000
    426       8.7892      0.00000
    427       8.7917      0.00000
    428       8.7921      0.00000
    429       8.7949      0.00000
    430       8.8009      0.00000
    431       8.8081      0.00000
    432       8.8121      0.00000
    433       8.8192      0.00000
    434       8.8213      0.00000
    435       8.8240      0.00000
    436       8.8309      0.00000
    437       8.8379      0.00000
    438       8.8430      0.00000
    439       8.8554      0.00000
    440       8.8574      0.00000
    441       8.8654      0.00000
    442       8.8663      0.00000
    443       8.8735      0.00000
    444       8.8788      0.00000
    445       8.8808      0.00000
    446       8.8853      0.00000
    447       8.8866      0.00000
    448       8.8872      0.00000
    449       8.8957      0.00000
    450       8.9027      0.00000
    451       8.9044      0.00000
    452       8.9297      0.00000
    453       8.9375      0.00000
    454       8.9502      0.00000
    455       8.9528      0.00000
    456       8.9611      0.00000
    457       8.9633      0.00000
    458       8.9660      0.00000
    459       8.9716      0.00000
    460       8.9742      0.00000
    461       8.9769      0.00000
    462       8.9794      0.00000
    463       8.9817      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
 21.750 -16.324  -0.009  -0.009   0.011   0.006   0.006  -0.008
-16.324   8.070   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.583   0.004  -0.002  -5.313  -0.003   0.002
 -0.009   0.005   0.004  10.584  -0.001  -0.003  -5.313   0.002
  0.011  -0.005  -0.002  -0.001  10.584   0.002   0.002  -5.315
  0.006  -0.003  -5.313  -0.003   0.002  14.045   0.002  -0.002
  0.006  -0.004  -0.003  -5.313   0.002   0.002  14.045  -0.002
 -0.008   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.001   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.005   0.002   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000  -0.000  -0.003   0.006   0.004   0.002  -0.003  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -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
 21.745 -16.319  -0.009  -0.009   0.011   0.006   0.006  -0.008
-16.319   8.067   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.580   0.003  -0.002  -5.310  -0.003   0.002
 -0.009   0.005   0.003  10.581  -0.001  -0.003  -5.311   0.002
  0.011  -0.005  -0.002  -0.001  10.580   0.002   0.002  -5.312
  0.006  -0.003  -5.310  -0.003   0.002  14.043   0.002  -0.002
  0.006  -0.004  -0.003  -5.311   0.002   0.002  14.043  -0.002
 -0.008   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.001   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.001   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.004   0.002  -0.003  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.001   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.001   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001   0.000   0.000   0.000   0.001
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.007  -0.008   0.011   0.002   0.002  -0.003  -0.012   0.028  -0.002  -0.007   0.006  -0.002   0.006  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.001   0.000   0.006  -0.002   0.002  -0.000  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060   0.000  -0.001  -0.082   0.000  -0.000  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.011  -0.000   0.000   2.061   0.000   0.000  -0.083  -0.007  -0.001  -0.001  -0.007   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003   0.001  -0.001   0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.002  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.003  -0.001   0.001   0.000  -0.000
  0.000  -0.012   0.006  -0.000  -0.007  -0.003   0.000   0.003   0.769  -0.004   0.002   0.034  -0.002   0.151  -0.000   0.000
  0.000   0.028  -0.002  -0.003  -0.001   0.001   0.002   0.000  -0.004   0.763  -0.006  -0.011   0.006  -0.000   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.002  -0.006   0.265  -0.002  -0.002   0.000  -0.001   0.047
  0.000  -0.007  -0.000   0.006  -0.007   0.000  -0.003   0.003   0.034  -0.011  -0.002   0.769  -0.003   0.008  -0.002  -0.001
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.001   0.151  -0.000   0.000   0.008  -0.000   0.031  -0.000   0.000
  0.001   0.006   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.149  -0.001  -0.002   0.001  -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   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.008  -0.002  -0.001   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.071   0.262   0.016  -0.009  -0.165  -0.014   0.005   0.043  -0.052   0.023  -0.005  -0.040   0.008  -0.010   0.004
  0.001  -0.005  -0.001  -0.006   0.026   0.001   0.007  -0.031  -0.083   0.104   0.001  -0.088  -0.004  -0.017   0.021   0.000
 -0.003  -0.013   0.186  -0.008   0.002  -0.123  -0.004   0.001   0.028   0.000  -0.014  -0.001  -0.006   0.005   0.001  -0.002
 -0.001   0.060  -0.012  -0.319   0.001   0.016   0.205  -0.001   0.003   0.040  -0.023  -0.049   0.031   0.001   0.007  -0.004
 -0.000   0.041   0.002  -0.011   0.183   0.001   0.004  -0.124  -0.010   0.000   0.032  -0.012   0.004  -0.001   0.000   0.006
  0.006  -0.039   0.014   0.015  -0.007  -0.004  -0.005   0.002  -0.003  -0.033   0.006   0.009  -0.032  -0.001  -0.007   0.001
 -0.000  -0.045   0.007  -0.002  -0.234  -0.003   0.000   0.158   0.011  -0.001   0.008   0.007   0.025   0.002  -0.000   0.001
 -0.005   0.080  -0.330  -0.021   0.012   0.188   0.016  -0.006  -0.049   0.059  -0.027   0.004   0.047  -0.009   0.011  -0.005
 -0.001   0.005   0.003   0.009  -0.035  -0.002  -0.008   0.034   0.092  -0.115  -0.001   0.098   0.003   0.019  -0.023  -0.000
  0.003   0.016  -0.236   0.008  -0.001   0.140   0.004  -0.001  -0.033   0.001   0.015   0.001   0.007  -0.006  -0.001   0.002
  0.002  -0.069   0.017   0.402  -0.003  -0.018  -0.233   0.001  -0.003  -0.047   0.027   0.057  -0.035  -0.001  -0.008   0.005
  0.000  -0.047  -0.001   0.013  -0.233  -0.002  -0.005   0.141   0.013  -0.000  -0.035   0.014  -0.005   0.002  -0.000  -0.006
 -0.006   0.042  -0.016  -0.017   0.009   0.005   0.005  -0.003   0.003   0.036  -0.007  -0.010   0.036   0.001   0.008  -0.001
  0.000   0.052  -0.009   0.002   0.298   0.004  -0.000  -0.180  -0.013   0.001  -0.009  -0.010  -0.027  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -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   0.001  -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   0.948   0.786   9.613
    2        2.032   5.847   0.947   0.786   9.612
    3        2.032   5.846   0.945   0.784   9.608
    4        2.031   5.846   0.941   0.780   9.598
    5        2.030   5.845   0.935   0.776   9.586
    6        2.030   5.845   0.936   0.777   9.588
    7        2.031   5.846   0.941   0.780   9.597
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.738   1.177   9.803
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.929   0.773   9.576
   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   0.948   0.786   9.613
   15        2.032   5.847   0.948   0.786   9.612
   16        2.031   5.845   0.939   0.779   9.594
   17        2.073   5.814   0.737   1.177   9.801
   18        2.031   5.845   0.939   0.779   9.594
   19        2.032   5.847   0.951   0.785   9.616
   20        2.042   5.839   1.023   0.813   9.717
   21        2.042   5.840   1.024   0.813   9.718
   22        2.032   5.847   0.951   0.785   9.616
   23        2.032   5.847   0.948   0.783   9.610
   24        2.031   5.844   0.939   0.780   9.593
   25        2.032   5.847   0.949   0.784   9.612
   26        2.032   5.847   0.946   0.785   9.608
   27        2.030   5.844   0.930   0.774   9.578
   28        2.030   5.844   0.930   0.774   9.577
   29        2.032   5.847   0.948   0.783   9.611
   30        2.031   5.844   0.938   0.780   9.593
   31        2.032   5.847   0.949   0.784   9.613
   32        2.031   5.846   0.940   0.779   9.596
   33        1.576   3.502   0.000   0.000   5.078
   34        1.577   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.087
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.516   0.000   0.000   5.094
   38        1.578   3.511   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.087
   40        1.576   3.504   0.000   0.000   5.080
   41        1.576   3.504   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.505   0.000   0.000   5.081
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.501   0.000   0.000   5.077
   46        1.577   3.513   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.086
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.079
   51        1.577   3.506   0.000   0.000   5.082
   52        1.576   3.503   0.000   0.000   5.079
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   3.507   0.000   0.000   5.083
   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.083
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.506   0.000   0.000   5.083
   66        1.576   3.504   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.509   0.000   0.000   5.084
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.507   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.506   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.579   3.521   0.000   0.000   5.100
   85        1.578   3.509   0.000   0.000   5.087
   86        1.576   3.505   0.000   0.000   5.082
   87        1.576   3.505   0.000   0.000   5.081
   88        1.577   3.507   0.000   0.000   5.085
   89        1.576   3.504   0.000   0.000   5.081
   90        1.577   3.508   0.000   0.000   5.085
   91        1.576   3.503   0.000   0.000   5.079
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.504   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.883  25.839 628.119



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.011   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.882   0.890
   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  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.891
   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  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000   0.000   0.000
   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   0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   29       -0.000  -0.000   0.000  -0.000  -0.000
   30        0.000   0.000  -0.000  -0.002  -0.001
   31       -0.000  -0.000   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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      0.0745: real time      0.0752
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.4011: real time     54.4334
    FORNL :  cpu time      0.6465: real time      0.6473
    STRESS:  cpu time      1.9644: real time      1.9658
    FORCOR:  cpu time      0.2714: real time      0.2718
    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  -18354.91153-18356.06024-18364.11245    13.80429     4.13269     0.40657
  Hartree  3586.17384  3585.97437  3584.23822    -2.83258     1.71485     0.20893
  E(xc)   -2770.19948 -2770.20365 -2770.21457     0.13775     0.00938     0.00120
  Local   -1464.83674 -1463.51873 -1453.11756    -8.95949    -5.76706    -0.62074
  n-local   724.70104   724.85855   724.86607    -1.63846    -0.18884    -0.09779
  augment  -572.54146  -572.53611  -572.91060    -1.57079    -0.02402    -0.00849
  Kinetic 15511.34882 15511.31690 15510.49513     1.51154     0.16084    -0.01597
  Fock     -982.46399  -982.46667  -981.61110     1.76558    -0.10727    -0.00414
  -------------------------------------------------------------------------------------
  Total      37.44260    37.53651    37.80524     2.21784    -0.06942    -0.13043
  in kB      48.54140    48.66314    49.01154     2.87525    -0.09000    -0.16909
  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
 -----------------------------------------------------------------------------------------------
   -.994E+00 -.187E+02 -.180E+02   0.565E+00 0.190E+02 0.184E+02   0.334E+00 -.286E+00 -.294E+00   0.230E-02 -.172E-02 0.774E-03
   0.184E+02 0.989E+00 -.166E+02   -.187E+02 -.533E+00 0.170E+02   0.270E+00 -.347E+00 -.320E+00   0.117E-02 0.166E-02 -.117E-02
   0.194E+02 -.185E+02 -.129E+01   -.197E+02 0.189E+02 0.159E+01   0.228E+00 -.267E+00 -.226E+00   0.208E-02 -.162E-03 -.307E-02
   -.407E+01 -.435E+01 -.252E+01   0.406E+01 0.432E+01 0.272E+01   0.131E-02 0.391E-02 -.151E+00   -.203E-02 0.192E-02 -.490E-03
   -.377E+02 -.389E+02 -.411E+02   0.374E+02 0.387E+02 0.415E+02   0.145E+00 0.159E+00 -.358E+00   -.205E-02 0.205E-02 0.958E-03
   0.382E+02 0.388E+02 -.405E+02   -.380E+02 -.385E+02 0.409E+02   -.144E+00 -.168E+00 -.369E+00   0.169E-02 0.235E-03 -.151E-02
   0.375E+01 0.496E+01 -.270E+01   -.375E+01 -.493E+01 0.290E+01   0.129E-01 -.286E-01 -.156E+00   0.242E-03 -.118E-02 -.164E-02
   -.426E+02 -.418E+02 -.403E+02   0.422E+02 0.415E+02 0.394E+02   0.261E+00 0.155E+00 0.727E+00   0.682E-03 0.191E-03 0.186E-02
   0.114E+03 -.114E+03 -.116E+03   -.115E+03 0.115E+03 0.116E+03   -.190E+00 0.220E+00 0.299E+00   0.269E-02 -.447E-03 0.788E-03
   0.421E+02 0.422E+02 -.393E+02   -.419E+02 -.419E+02 0.383E+02   -.167E+00 -.269E+00 0.715E+00   0.273E-02 -.232E-02 0.977E-04
   0.377E+02 -.451E+02 0.395E+02   -.370E+02 0.448E+02 -.394E+02   -.560E+00 0.263E+00 -.105E+00   -.954E-03 -.176E-02 -.156E-02
   0.459E+02 -.367E+02 0.388E+02   -.456E+02 0.360E+02 -.387E+02   -.266E+00 0.543E+00 -.814E-01   0.270E-02 0.119E-02 -.251E-02
   0.530E+01 -.550E+01 0.740E+01   -.531E+01 0.550E+01 -.714E+01   0.886E-02 -.449E-03 -.188E+00   -.517E-04 0.711E-03 0.988E-03
   -.193E+02 -.395E+00 -.173E+02   0.196E+02 -.358E-01 0.177E+02   -.244E+00 0.317E+00 -.298E+00   -.139E-02 -.149E-03 0.353E-03
   0.181E+01 0.194E+02 -.168E+02   -.135E+01 -.197E+02 0.172E+02   -.347E+00 0.248E+00 -.304E+00   0.412E-03 -.222E-02 0.203E-02
   -.431E+02 -.414E+02 -.401E+02   0.429E+02 0.411E+02 0.392E+02   0.170E+00 0.199E+00 0.729E+00   -.152E-02 0.286E-02 0.950E-03
   -.114E+03 0.115E+03 -.116E+03   0.114E+03 -.116E+03 0.116E+03   0.195E+00 -.198E+00 0.320E+00   -.220E-02 -.518E-03 0.772E-03
   0.416E+02 0.423E+02 -.400E+02   -.414E+02 -.421E+02 0.390E+02   -.221E+00 -.160E+00 0.718E+00   0.689E-03 -.647E-03 -.126E-02
   -.127E+02 -.127E+02 -.328E+00   0.126E+02 0.127E+02 -.212E+00   0.680E-01 0.520E-01 0.403E+00   0.117E-02 0.833E-03 -.222E-02
   -.118E+03 -.119E+03 0.114E+03   0.117E+03 0.118E+03 -.113E+03   0.112E+01 0.112E+01 -.863E+00   -.307E-02 -.115E-02 0.429E-03
   0.120E+03 0.118E+03 0.113E+03   -.118E+03 -.116E+03 -.112E+03   -.112E+01 -.107E+01 -.809E+00   0.703E-04 -.650E-03 0.254E-03
   0.120E+02 0.117E+02 -.253E+00   -.120E+02 -.117E+02 -.268E+00   -.616E-01 -.475E-01 0.404E+00   -.364E-03 -.130E-02 -.141E-02
   -.235E+01 -.120E+02 0.146E+02   0.275E+01 0.119E+02 -.144E+02   -.313E+00 0.372E-01 -.145E+00   -.107E-02 -.572E-03 -.308E-03
   0.401E+02 -.404E+02 0.461E+02   -.394E+02 0.397E+02 -.452E+02   -.551E+00 0.540E+00 -.694E+00   0.121E-02 0.188E-02 -.142E-03
   0.121E+02 0.275E+01 0.131E+02   -.120E+02 -.317E+01 -.129E+02   -.596E-01 0.328E+00 -.117E+00   0.302E-03 -.310E-03 0.190E-02
   -.190E+02 0.197E+02 -.129E+01   0.193E+02 -.199E+02 0.156E+01   -.228E+00 0.194E+00 -.202E+00   0.173E-02 -.169E-02 -.279E-02
   -.454E+02 0.380E+02 0.389E+02   0.452E+02 -.372E+02 -.388E+02   0.215E+00 -.574E+00 -.763E-01   -.116E-02 -.631E-03 -.965E-03
   -.380E+02 0.453E+02 0.380E+02   0.373E+02 -.450E+02 -.379E+02   0.564E+00 -.245E+00 -.461E-01   -.543E-03 -.465E-03 0.132E-03
   -.127E+02 -.216E+01 0.140E+02   0.126E+02 0.258E+01 -.138E+02   0.683E-01 -.318E+00 -.139E+00   -.587E-03 0.294E-02 0.205E-03
   -.398E+02 0.401E+02 0.469E+02   0.391E+02 -.394E+02 -.460E+02   0.546E+00 -.580E+00 -.714E+00   -.124E-02 0.999E-03 0.271E-02
   0.284E+01 0.124E+02 0.143E+02   -.325E+01 -.123E+02 -.141E+02   0.304E+00 -.759E-01 -.137E+00   -.619E-03 -.214E-02 0.273E-02
   -.500E+01 0.567E+01 0.596E+01   0.506E+01 -.572E+01 -.576E+01   -.369E-01 0.147E-01 -.139E+00   -.482E-03 -.201E-02 0.168E-02
   -.681E+00 -.756E+00 0.319E+01   0.771E+00 0.841E+00 -.333E+01   -.816E-01 -.814E-01 0.129E+00   -.752E-03 -.111E-03 -.245E-02
   -.395E+02 0.395E+02 0.968E+01   0.402E+02 -.402E+02 -.100E+02   -.610E+00 0.638E+00 0.272E+00   0.946E-04 -.132E-02 -.511E-03
   -.283E+02 -.114E+02 0.274E+02   0.283E+02 0.124E+02 -.276E+02   0.232E-01 -.857E+00 0.152E+00   -.124E-03 -.438E-03 0.433E-03
   0.271E+02 0.270E+02 0.145E+02   -.271E+02 -.269E+02 -.156E+02   -.706E-01 -.101E-01 0.102E+01   -.711E-03 -.282E-03 0.775E-03
   0.405E+00 -.462E+00 0.586E+01   -.420E+00 0.525E+00 -.638E+01   -.117E-03 -.783E-01 0.453E+00   -.758E-03 0.166E-02 -.165E-02
   -.265E+02 -.273E+02 0.144E+02   0.263E+02 0.272E+02 -.156E+02   0.100E+00 0.444E-01 0.103E+01   -.597E-03 -.462E-04 0.124E-02
   0.273E+02 0.122E+02 0.268E+02   -.273E+02 -.132E+02 -.269E+02   -.630E-01 0.860E+00 0.108E+00   -.675E-03 -.486E-03 0.260E-02
   0.749E+00 0.748E+01 0.771E+01   -.112E+01 -.752E+01 -.784E+01   0.328E+00 0.431E-01 0.107E+00   -.258E-03 0.993E-03 0.182E-03
   -.816E+01 -.232E+01 0.811E+01   0.819E+01 0.285E+01 -.825E+01   -.312E-01 -.467E+00 0.135E+00   0.688E-03 0.885E-03 0.179E-04
   -.137E+00 0.494E+00 -.253E+01   0.166E+00 -.545E+00 0.285E+01   -.330E-01 0.172E-01 -.288E+00   -.847E-03 0.149E-02 -.422E-03
   -.817E+01 0.765E+01 -.631E+01   0.815E+01 -.762E+01 0.695E+01   0.220E-01 -.257E-01 -.563E+00   0.753E-03 -.289E-04 0.129E-03
   -.406E+02 -.568E+01 -.387E+02   0.414E+02 0.570E+01 0.392E+02   -.707E+00 -.228E-01 -.475E+00   -.138E-02 0.205E-03 0.207E-02
   0.551E+00 -.364E+00 0.338E+01   -.604E+00 0.372E+00 -.356E+01   0.436E-01 -.265E-01 0.152E+00   -.773E-04 0.847E-04 0.147E-03
   0.395E+02 -.390E+02 0.818E+01   -.403E+02 0.397E+02 -.837E+01   0.660E+00 -.626E+00 0.168E+00   0.484E-03 0.422E-03 -.210E-02
   0.110E+02 0.274E+02 0.278E+02   -.119E+02 -.273E+02 -.279E+02   0.742E+00 -.103E+00 0.132E+00   0.113E-03 -.220E-02 0.610E-03
   0.768E+01 0.199E+01 0.716E+01   -.768E+01 -.257E+01 -.720E+01   0.733E-02 0.510E+00 0.382E-01   0.211E-02 0.608E-03 -.463E-03
   -.215E+01 -.753E+01 0.763E+01   0.269E+01 0.752E+01 -.772E+01   -.458E+00 -.104E-01 0.803E-01   -.144E-02 0.259E-02 -.145E-02
   -.333E-01 -.697E+00 -.517E+01   0.658E-01 0.784E+00 0.641E+01   -.385E-01 -.963E-01 -.109E+01   -.847E-04 0.681E-03 0.133E-02
   0.709E+01 0.753E+01 0.698E+00   -.709E+01 -.755E+01 -.957E+00   0.116E-01 0.155E-01 0.214E+00   0.948E-03 0.547E-03 0.130E-02
   0.988E-01 0.532E+00 0.140E+00   -.120E+00 -.594E+00 -.138E+00   0.262E-01 0.265E-01 -.865E-02   -.817E-03 0.209E-02 -.587E-03
   -.694E+01 -.738E+01 0.173E+01   0.688E+01 0.737E+01 -.208E+01   0.538E-01 -.413E-01 0.293E+00   -.126E-02 0.185E-02 -.511E-03
   0.398E+02 0.564E+01 -.393E+02   -.406E+02 -.566E+01 0.399E+02   0.708E+00 0.134E-01 -.553E+00   0.328E-03 -.605E-03 0.103E-02
   -.612E+01 0.690E+01 -.708E+01   0.662E+01 -.681E+01 0.692E+01   -.439E+00 -.944E-01 0.153E+00   0.148E-02 -.447E-03 -.589E-03
   -.699E+01 0.667E+01 -.696E+01   0.689E+01 -.721E+01 0.678E+01   0.856E-01 0.462E+00 0.161E+00   -.602E-04 -.138E-02 0.667E-03
   -.108E+02 -.272E+02 0.270E+02   0.117E+02 0.271E+02 -.271E+02   -.809E+00 0.350E-01 0.135E+00   -.147E-02 -.310E-03 0.179E-03
   0.737E+00 -.485E+00 -.181E+01   -.776E+00 0.524E+00 0.206E+01   0.175E-01 -.313E-01 -.227E+00   0.297E-03 0.453E-03 0.628E-03
   0.813E+01 -.848E+01 -.759E+01   -.816E+01 0.851E+01 0.840E+01   0.205E-01 -.308E-01 -.694E+00   0.172E-02 0.118E-02 -.232E-02
   0.593E+01 0.405E+02 -.387E+02   -.594E+01 -.414E+02 0.392E+02   -.346E-02 0.725E+00 -.442E+00   -.107E-03 0.218E-03 0.167E-02
   0.805E+01 -.674E+01 -.757E+01   -.811E+01 0.729E+01 0.746E+01   0.495E-01 -.493E+00 0.111E+00   0.701E-03 -.121E-02 0.200E-03
   0.703E+01 -.769E+01 -.690E+01   -.763E+01 0.772E+01 0.675E+01   0.510E+00 -.497E-01 0.121E+00   0.160E-02 -.491E-03 -.175E-02
   -.547E+01 -.400E+02 -.392E+02   0.546E+01 0.408E+02 0.398E+02   0.220E-02 -.713E+00 -.525E+00   0.564E-03 -.819E-03 -.305E-03
   0.149E+02 -.149E+02 -.167E+02   -.142E+02 0.142E+02 0.161E+02   -.601E+00 0.554E+00 0.488E+00   0.178E-02 -.201E-02 -.134E-02
   -.758E-01 -.290E+00 -.174E+02   0.973E-01 0.321E+00 0.175E+02   -.267E-01 -.492E-01 -.352E-01   -.737E-03 0.137E-02 -.963E-03
   0.239E+01 -.180E+02 0.169E+01   -.231E+01 0.183E+02 -.171E+01   -.611E-01 -.230E+00 0.306E-01   -.257E-03 0.174E-02 -.157E-02
   -.181E+02 -.180E+02 -.140E+02   0.181E+02 0.180E+02 0.136E+02   -.564E-01 -.502E-01 0.327E+00   0.432E-03 -.517E-03 -.798E-03
   0.700E+00 0.245E+00 -.889E+02   -.713E+00 -.263E+00 0.901E+02   -.331E-02 0.722E-02 -.109E+01   -.185E-02 -.118E-02 0.203E-02
   0.175E+02 0.175E+02 -.137E+02   -.175E+02 -.175E+02 0.132E+02   0.456E-01 -.872E-02 0.383E+00   0.498E-03 -.147E-02 0.521E-03
   -.504E+00 -.429E+00 -.199E+01   0.576E+00 0.471E+00 0.191E+01   -.673E-01 -.450E-01 0.880E-01   0.414E-04 0.197E-02 -.110E-02
   -.194E+02 -.795E+02 0.192E+02   0.206E+02 0.795E+02 -.203E+02   -.100E+01 -.568E-01 0.919E+00   -.117E-02 -.670E-03 -.237E-03
   0.801E+02 0.201E+02 0.201E+02   -.802E+02 -.213E+02 -.212E+02   0.510E-01 0.101E+01 0.968E+00   -.510E-03 -.110E-02 0.621E-03
   -.220E+01 0.171E+02 0.263E+01   0.207E+01 -.172E+02 -.270E+01   0.975E-01 0.917E-01 0.435E-01   0.266E-04 -.289E-03 -.767E-03
   0.125E+02 -.126E+02 0.170E+02   -.120E+02 0.121E+02 -.170E+02   -.443E+00 0.439E+00 0.153E-01   -.667E-03 -.935E-03 0.178E-04
   0.618E+00 0.475E+00 0.168E+02   -.705E+00 -.480E+00 -.171E+02   0.722E-01 -.208E-01 0.222E+00   0.479E-03 -.949E-03 -.179E-02
   0.112E+01 0.138E+01 -.243E+01   -.119E+01 -.182E+01 0.268E+01   0.529E-01 0.353E+00 -.227E+00   0.479E-03 0.174E-02 -.136E-02
   -.154E+02 0.156E+02 -.163E+02   0.147E+02 -.150E+02 0.158E+02   0.565E+00 -.523E+00 0.508E+00   0.101E-03 0.120E-02 0.154E-02
   -.487E+00 -.593E+00 -.179E+02   0.560E+00 0.611E+00 0.179E+02   -.742E-01 -.198E-01 -.161E-01   0.152E-02 -.132E-02 0.463E-03
   -.799E+02 -.189E+02 0.194E+02   0.799E+02 0.201E+02 -.205E+02   -.501E-01 -.100E+01 0.888E+00   -.234E-02 -.140E-02 -.609E-03
   0.195E+02 0.795E+02 0.196E+02   -.207E+02 -.795E+02 -.207E+02   0.105E+01 0.152E-01 0.953E+00   -.177E-03 -.118E-02 0.500E-03
   0.175E+02 -.311E+01 0.210E+01   -.176E+02 0.305E+01 -.214E+01   0.131E+00 0.426E-01 0.430E-01   0.165E-03 -.167E-03 -.830E-03
   -.994E+00 -.956E+00 -.154E+01   -.647E+00 -.686E+00 0.333E+01   0.146E+01 0.143E+01 -.155E+01   -.360E-04 0.688E-03 -.490E-03
   0.551E+00 -.100E+01 0.743E+02   -.578E+00 0.107E+01 -.735E+02   0.258E-01 -.580E-01 -.710E+00   0.104E-02 -.137E-02 0.393E-02
   0.128E+01 0.996E+00 -.406E+00   0.359E+00 0.622E+00 0.210E+01   -.143E+01 -.142E+01 -.149E+01   0.897E-03 -.162E-02 0.405E-03
   0.315E+00 0.119E+00 -.533E+01   -.349E+00 -.142E+00 0.612E+01   0.289E-01 0.405E-03 -.669E+00   -.337E-03 0.844E-03 -.148E-02
   -.205E+01 -.187E+02 -.181E+01   0.217E+01 0.190E+02 0.184E+01   -.100E+00 -.265E+00 -.368E-01   0.611E-03 0.970E-04 -.111E-02
   0.182E+02 0.200E+01 -.168E+01   -.184E+02 -.205E+01 0.164E+01   0.203E+00 0.258E-01 0.399E-01   0.140E-03 0.505E-03 0.275E-02
   -.117E+01 -.794E+00 -.227E+01   0.123E+01 0.109E+01 0.250E+01   -.556E-01 -.254E+00 -.200E+00   -.118E-02 0.185E-02 0.104E-02
   -.183E+02 0.199E+01 0.196E+01   0.185E+02 -.188E+01 -.198E+01   -.176E+00 -.113E+00 0.131E-01   -.547E-03 -.986E-03 0.411E-03
   -.134E+02 0.130E+02 0.158E+02   0.129E+02 -.126E+02 -.158E+02   0.437E+00 -.416E+00 -.473E-01   0.438E-03 -.238E-03 0.171E-02
   -.430E-02 -.600E+00 0.178E+02   0.187E-01 0.626E+00 -.181E+02   -.119E-01 -.270E-01 0.282E+00   -.191E-03 -.203E-03 -.449E-03
   -.178E+02 -.155E+01 -.272E+01   0.179E+02 0.160E+01 0.283E+01   -.126E+00 -.707E-01 -.101E+00   -.145E-02 0.169E-02 0.141E-03
   0.248E+01 0.176E+02 -.170E+01   -.258E+01 -.177E+02 0.169E+01   0.765E-01 0.969E-01 0.414E-03   0.360E-04 -.101E-02 0.128E-02
   -.166E+01 -.159E+01 -.193E+01   0.209E+01 0.171E+01 0.215E+01   -.358E+00 -.117E+00 -.205E+00   -.367E-03 0.586E-03 0.212E-03
   0.742E+00 0.166E+01 -.271E+01   -.108E+01 -.180E+01 0.301E+01   0.293E+00 0.107E+00 -.260E+00   -.105E-02 0.264E-02 0.119E-03
 -----------------------------------------------------------------------------------------------
   0.132E-01 0.679E+00 0.484E+01   0.202E-12 -.217E-12 -.251E-12   0.105E-01 -.128E+01 -.274E+01   -.117E-02 -.474E-03 0.146E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36627      0.03109     -0.01496         0.010590     -0.020695      0.016495
      8.06016      2.72772     -0.01604         0.021109      0.011016      0.000760
      8.06205      0.02975      2.67451        -0.006719      0.013657     -0.004304
      0.00865      0.03884     10.73000        -0.016332     -0.014124      0.000181
      2.68865      2.71397     -0.01566        -0.023850      0.031374     -0.016665
      5.37766      5.40252     -0.01226         0.000402      0.020798     -0.040341
      8.05564      8.08646      0.00067         0.020468     -0.014087     -0.003920
      2.68498      0.03747      2.66455         0.003680     -0.013448      0.028380
      5.43190      2.65747      2.59335         0.012576      0.020149     -0.004466
      8.05371      5.40656      2.66507         0.012326     -0.007583      0.007780
      5.37428      0.04088      5.35416        -0.007993      0.006288     -0.014109
      8.04848      2.71963      5.35150         0.001830      0.010346     -0.002181
      8.04980      0.04551      8.04180         0.008699      0.002704      0.013379
      0.00363      5.39732     -0.01265         0.002271     -0.012603     -0.006259
      2.69878      8.08810     -0.00984        -0.001501     -0.014241     -0.011850
      0.01159      2.71148      2.66305        -0.014333      0.009783      0.012562
      2.63464      5.45765      2.59588        -0.029076      0.007431      0.002589
      5.38037      8.07874      2.66771        -0.002651      0.022870     -0.003279
     -0.01389      0.01425      5.35261         0.028574      0.022207     -0.020237
      2.58715      2.61132      5.43560        -0.009818      0.015416     -0.033179
      5.47877      5.50619      5.43801         0.001303      0.007458     -0.001359
      8.07889      8.10566      5.35331        -0.024693     -0.025929      0.005179
      2.69199      0.01532      8.06075        -0.012964     -0.034008     -0.004410
      5.37695      2.71342      8.01901         0.020120      0.019719      0.015821
      8.07580      5.40346      8.05895         0.022975      0.017269      0.019669
      0.00371      8.08906      2.67759         0.016471     -0.025748      0.002278
      0.01634      5.40073      5.35365        -0.007541      0.008816      0.018438
      2.68940      8.07376      5.35725        -0.002535      0.005693      0.013306
     -0.01117      2.72268      8.05685        -0.016405      0.016185      0.020810
      2.68667      5.40478      8.02444        -0.026883      0.024228      0.023253
      5.37400      8.10305      8.06281        -0.019540     -0.009450      0.002936
      0.01275      8.08197      8.04441         0.005492     -0.030078      0.022844
      9.39493      4.05179      4.01497         0.001476      0.011500      0.013697
      1.30132      6.79173      4.04974         0.004959      0.012642     -0.016849
      1.33063      4.02937      6.73070         0.002578     -0.005379      0.000869
      6.75952      6.78256      4.03833        -0.013661      0.031947     -0.011260
      9.39941      9.42083      4.01591        -0.011946     -0.005468      0.002541
      1.31254      1.33352      4.03518        -0.014574      0.001741     -0.005520
      6.73893      4.09533      6.73245        -0.006123     -0.008405      0.009552
      9.42113      6.74167      6.70083         0.011240      0.013569     -0.011579
      1.35062      9.39636      6.70105        -0.008385      0.012950      0.000382
      9.39876      4.06778      9.37921        -0.005427     -0.019166     -0.005669
      1.35764      6.73714      9.35314         0.005060      0.007537     -0.006162
      1.28293      4.02351      1.27686         0.019726     -0.006150     -0.005815
      4.03260      9.42095      4.02254         0.001627     -0.001149     -0.002328
      6.76604      1.32694      4.04007         0.004635     -0.007462      0.016884
      4.05905      6.75981      6.74080         0.008356     -0.000965     -0.023468
      6.71287      9.45662      6.69646         0.000496      0.010949      0.001334
      9.36801      1.38412      6.69601         0.013098     -0.012552     -0.004202
      4.03238      4.05223      9.27550        -0.006575     -0.004092     -0.008501
      6.71903      6.74531      9.39758         0.009420      0.005727     -0.006903
      9.39601      9.43543      9.37851         0.011883     -0.018880     -0.002712
      1.34683      1.37703      9.39377        -0.002364     -0.036524     -0.005655
      6.77918      4.09447      1.27866         0.010175      0.016212     -0.015088
      9.37821      6.73606      1.33904         0.000356      0.002411      0.005984
      1.35223      9.44896      1.33697        -0.003659     -0.009110      0.004410
      4.00305      1.35077      6.72950        -0.008321     -0.011107      0.021598
      4.03308      9.41751      9.38641        -0.013299      0.024921     -0.011344
      6.70739      1.38348      9.34369        -0.008056      0.004528      0.007177
      4.07114      6.80800      1.28244         0.001498      0.009429      0.000152
      6.71186      9.40383      1.33676        -0.002869     -0.002981      0.009074
      9.41928      1.37812      1.33576        -0.006007     -0.020408     -0.012955
      3.99552      1.31059      1.27605        -0.011973     -0.007789     -0.008984
      6.76035      1.33324      1.27718        -0.010082     -0.014823      0.012531
      9.39789      4.05644      1.33932        -0.005599     -0.004493     -0.000812
      9.39981      1.37517      4.01566         0.004089     -0.013470      0.012447
      1.35255      1.37947      1.35046        -0.007825     -0.016772     -0.008783
      4.03304      4.05913      1.29478        -0.013424     -0.000273     -0.005641
      6.71357      6.73864      1.35221         0.009615     -0.005895      0.001584
      9.39932      9.42109      1.32955        -0.001529      0.011224      0.013539
      3.97991      1.48793      4.05544         0.008872      0.002903      0.015613
      6.59875      4.11624      4.05841        -0.001504     -0.017126     -0.003132
      9.39974      6.73178      4.02195        -0.004887      0.009193     -0.016546
      6.68613      1.40835      6.68180         0.010760     -0.014296      0.016445
      9.40024      4.06380      6.69418        -0.000561     -0.018081      0.010678
      9.39595      1.38498      9.38037         0.004123     -0.022859      0.001677
      1.30640      6.78756      1.28853         0.000289      0.017194     -0.002600
      4.03311      9.42283      1.34497        -0.005010      0.012345      0.001434
      1.45904      4.00558      4.05748         0.017023     -0.007683     -0.014128
      4.08538      6.62730      4.06256         0.012421      0.004042      0.004924
      6.71135      9.42222      4.01736         0.003087      0.009430      0.007474
      1.31308      1.33980      6.72328         0.022934      0.009503      0.008389
      4.03458      4.05405      6.42349         0.007762      0.012899     -0.030852
      6.74809      6.78404      6.72845        -0.009205     -0.003945     -0.020890
      9.39791      9.42987      6.69727         0.002802     -0.009099      0.016914
      4.03514      1.37349      9.36879         0.003254     -0.004482     -0.010423
      6.71110      4.05710      9.36845         0.000917     -0.010259      0.010198
      9.40262      6.75016      9.38542        -0.005219      0.009141     -0.000652
      1.35336      9.42346      4.02047        -0.001146     -0.001490     -0.005559
      1.36822      6.71590      6.69070         0.011313      0.002941      0.013032
      4.03180      9.41850      6.70301         0.005812      0.017710     -0.001068
      1.35266      4.06556      9.36916        -0.002706     -0.016690     -0.002250
      4.03124      6.73166      9.37669        -0.004908      0.003761     -0.007035
      6.71526      9.42918      9.38274         0.007758     -0.004361     -0.008067
      1.34870      9.42369      9.38415        -0.008624      0.003919      0.002797
 -----------------------------------------------------------------------------------
    total drift:                                0.041185     -0.648730     -0.008683


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25648852 eV

  energy  without entropy=    -1021.25648852  energy(sigma->0) =    -1021.25648852

 d Force = 0.2382234E-05[ 0.344E-06, 0.442E-05]  d Energy = 0.4390803E-05-0.201E-05
 d Force = 0.9531365E-02[ 0.949E-02, 0.957E-02]  d Ewald  = 0.9531365E-02 0.472E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9865: real time      3.9883


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0707
    FEWALD:  cpu time      0.0045: real time      0.0045

 real space projection operators:
  total allocation   :      64492.81 KBytes
  max/ min on nodes  :       4803.38       3674.62

    ORTHCH:  cpu time      0.2124: real time      0.2124
     LOOP+:  cpu time    188.4623: real time    188.6774


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2673: real time      0.2673
    SETDIJ:  cpu time      3.7162: real time      3.7181
     EDDAV:  cpu time     25.9306: real time     25.9492
       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     29.9925: real time     30.0130

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.2836908E-01  (-0.1756465E+00)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.2540701 magnetization       0.0000318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27090145
  -Hartree energ DENC   =    -10756.77452243
  -exchange      EXHF   =      2069.62505136
  -V(xc)+E(xc)   XCENC  =      1528.30378910
  PAW double counting   =     61010.18157482   -60402.29120108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.11486749
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22811917 eV

  energy without entropy =    -1021.22811917  energy(sigma->0) =    -1021.22811917
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2821: real time      0.2963
    SETDIJ:  cpu time      3.7103: real time      3.7122
     EDDAV:  cpu time     27.3534: real time     27.3728
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4251: real time     31.4605

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.2799715E-01  (-0.1254658E-01)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2534908 magnetization       0.0000753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27090145
  -Hartree energ DENC   =    -10756.72308717
  -exchange      EXHF   =      2069.62137957
  -V(xc)+E(xc)   XCENC  =      1528.30129006
  PAW double counting   =     61010.63298466   -60402.74144037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.18929962
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25611632 eV

  energy without entropy =    -1021.25611632  energy(sigma->0) =    -1021.25611632
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2950
    SETDIJ:  cpu time      3.6941: real time      3.6954
     EDDAV:  cpu time     27.7741: real time     27.7932
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0811: real time      0.0811
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8332: real time     31.8669

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.1993288E-02  (-0.1102774E-02)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2537741 magnetization       0.0001005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27090145
  -Hartree energ DENC   =    -10756.75666583
  -exchange      EXHF   =      2069.63165884
  -V(xc)+E(xc)   XCENC  =      1528.30302140
  PAW double counting   =     61010.67765320   -60402.78604496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16978882
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25810961 eV

  energy without entropy =    -1021.25810961  energy(sigma->0) =    -1021.25810961
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2773: real time      0.2946
    SETDIJ:  cpu time      3.7057: real time      3.7070
     EDDAV:  cpu time     28.1366: real time     28.1544
       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     32.1985: real time     32.2349

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) : 0.9310512E-04  (-0.2434296E-03)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2536713 magnetization       0.0000587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27090145
  -Hartree energ DENC   =    -10756.77826789
  -exchange      EXHF   =      2069.63475871
  -V(xc)+E(xc)   XCENC  =      1528.30468917
  PAW double counting   =     61010.66418576   -60402.77246557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15297325
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25801651 eV

  energy without entropy =    -1021.25801651  energy(sigma->0) =    -1021.25801651
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2882: real time      0.2955
    SETDIJ:  cpu time      3.7477: real time      3.7495
     EDDAV:  cpu time     28.0092: real time     28.0276
       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     32.1242: real time     32.1518

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.4102481E-04  (-0.9493867E-04)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2533775 magnetization      -0.0000066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27090145
  -Hartree energ DENC   =    -10756.77912567
  -exchange      EXHF   =      2069.63298747
  -V(xc)+E(xc)   XCENC  =      1528.30475094
  PAW double counting   =     61010.68916234   -60402.79827804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14961112
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25805753 eV

  energy without entropy =    -1021.25805753  energy(sigma->0) =    -1021.25805753
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2960
    SETDIJ:  cpu time      3.7064: real time      3.7083
     EDDAV:  cpu time     28.3977: real time     28.4194
       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     32.4808: real time     32.5045

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.8083233E-05  (-0.3412556E-04)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2533851 magnetization      -0.0000210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27090145
  -Hartree energ DENC   =    -10756.78251437
  -exchange      EXHF   =      2069.63347653
  -V(xc)+E(xc)   XCENC  =      1528.30476536
  PAW double counting   =     61010.71619598   -60402.82659958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14544608
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25806561 eV

  energy without entropy =    -1021.25806561  energy(sigma->0) =    -1021.25806561
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2774: real time      0.2943
    SETDIJ:  cpu time      3.6946: real time      3.6967
     EDDAV:  cpu time     28.0572: real time     28.0781
       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     32.1086: real time     32.1485

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) :-0.9586928E-05  (-0.1327151E-04)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2533570 magnetization      -0.0000181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27090145
  -Hartree energ DENC   =    -10756.78859966
  -exchange      EXHF   =      2069.63470381
  -V(xc)+E(xc)   XCENC  =      1528.30499904
  PAW double counting   =     61010.72846034   -60402.83948273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14021255
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25807520 eV

  energy without entropy =    -1021.25807520  energy(sigma->0) =    -1021.25807520
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2953
    SETDIJ:  cpu time      3.7029: real time      3.7042
     EDDAV:  cpu time     28.0627: real time     28.0819
       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     32.1236: real time     32.1613

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.3082021E-05  (-0.5195776E-05)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2534064 magnetization      -0.0000120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27090145
  -Hartree energ DENC   =    -10756.79047625
  -exchange      EXHF   =      2069.63400159
  -V(xc)+E(xc)   XCENC  =      1528.30498187
  PAW double counting   =     61010.73561047   -60402.84701575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13723676
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25807828 eV

  energy without entropy =    -1021.25807828  energy(sigma->0) =    -1021.25807828
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2953
    SETDIJ:  cpu time      3.6928: real time      3.6941
     EDDAV:  cpu time     27.0194: real time     27.0388
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0695: real time     31.1071

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.1671403E-05  (-0.2166628E-05)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2533817 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27090145
  -Hartree energ DENC   =    -10756.79221993
  -exchange      EXHF   =      2069.63423415
  -V(xc)+E(xc)   XCENC  =      1528.30505983
  PAW double counting   =     61010.73848726   -60402.84997595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13572187
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25807995 eV

  energy without entropy =    -1021.25807995  energy(sigma->0) =    -1021.25807995
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2968
    SETDIJ:  cpu time      3.7036: real time      3.7057
     EDDAV:  cpu time     26.5358: real time     26.5559
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     30.5213: real time     30.5596

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.7808198E-06  (-0.9780509E-06)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2533817 magnetization       0.0000028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27090145
  -Hartree energ DENC   =    -10756.79280166
  -exchange      EXHF   =      2069.63398020
  -V(xc)+E(xc)   XCENC  =      1528.30506061
  PAW double counting   =     61010.74065649   -60402.85222962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13480331
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25808073 eV

  energy without entropy =    -1021.25808073  energy(sigma->0) =    -1021.25808073
  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 -73.5913       2 -73.5969       3 -73.6181       4 -73.6592       5 -73.6513
       6 -73.6465       7 -73.6631       8 -73.6457       9 -69.8336      10 -73.6480
      11 -73.7358      12 -73.7392      13 -73.6845      14 -73.6005      15 -73.5937
      16 -73.6515      17 -69.8339      18 -73.6427      19 -73.6563      20 -73.5306
      21 -73.5258      22 -73.6557      23 -73.6741      24 -73.7057      25 -73.6774
      26 -73.6129      27 -73.7325      28 -73.7351      29 -73.6800      30 -73.7129
      31 -73.6692      32 -73.6788      33 -61.2889      34 -61.1766      35 -61.3287
      36 -61.3033      37 -61.3767      38 -61.3083      39 -61.3267      40 -61.2528
      41 -61.2555      42 -61.3785      43 -61.2187      44 -61.1375      45 -61.2846
      46 -61.1782      47 -61.3270      48 -61.2478      49 -61.2559      50 -61.3026
      51 -61.2660      52 -61.2122      53 -61.2637      54 -61.1426      55 -61.2239
      56 -61.2185      57 -61.3242      58 -61.3760      59 -61.2169      60 -61.1338
      61 -61.2241      62 -61.2241      63 -61.1359      64 -61.2807      65 -61.1778
      66 -61.2126      67 -61.2389      68 -61.0224      69 -61.2346      70 -61.2778
      71 -61.1522      72 -61.1499      73 -61.2100      74 -61.3329      75 -61.2525
      76 -61.3027      77 -61.2880      78 -61.1733      79 -61.1519      80 -61.1517
      81 -61.2132      82 -61.4781      83 -61.2550      84 -61.4907      85 -61.3181
      86 -61.2077      87 -61.2067      88 -61.3029      89 -61.2104      90 -61.3253
      91 -61.2462      92 -61.2184      93 -61.2082      94 -61.2948      95 -61.2983



 E-fermi :   7.9390     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9607020368

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5294      1.00000
      2     -30.3875      1.00000
      3     -30.3863      1.00000
      4     -30.3783      1.00000
      5     -30.3753      1.00000
      6     -30.3727      1.00000
      7     -30.3417      1.00000
      8     -30.3173      1.00000
      9     -30.3149      1.00000
     10     -30.3114      1.00000
     11     -30.3098      1.00000
     12     -30.3011      1.00000
     13     -30.2987      1.00000
     14     -30.2851      1.00000
     15     -30.2816      1.00000
     16     -30.2772      1.00000
     17     -30.2715      1.00000
     18     -30.2636      1.00000
     19     -30.2616      1.00000
     20     -30.2567      1.00000
     21     -30.2512      1.00000
     22     -30.2263      1.00000
     23     -30.2189      1.00000
     24     -30.2112      1.00000
     25     -30.2078      1.00000
     26     -30.1920      1.00000
     27     -30.1892      1.00000
     28     -30.1847      1.00000
     29     -30.1781      1.00000
     30     -30.1643      1.00000
     31     -28.3535      1.00000
     32     -27.9267      1.00000
     33     -16.1041      1.00000
     34     -16.0428      1.00000
     35     -16.0388      1.00000
     36     -15.7737      1.00000
     37     -15.6941      1.00000
     38     -15.6844      1.00000
     39     -15.6781      1.00000
     40     -15.4106      1.00000
     41     -15.3099      1.00000
     42     -15.2997      1.00000
     43     -15.2813      1.00000
     44     -15.2755      1.00000
     45     -15.2543      1.00000
     46     -15.2469      1.00000
     47     -15.2384      1.00000
     48     -15.2124      1.00000
     49     -15.1811      1.00000
     50     -15.1757      1.00000
     51     -15.1639      1.00000
     52     -15.1612      1.00000
     53     -15.1547      1.00000
     54     -15.1460      1.00000
     55     -15.1408      1.00000
     56     -15.1403      1.00000
     57     -15.1371      1.00000
     58     -15.1323      1.00000
     59     -15.1147      1.00000
     60     -15.1040      1.00000
     61     -15.0998      1.00000
     62     -15.0959      1.00000
     63     -15.0756      1.00000
     64     -15.0167      1.00000
     65     -15.0100      1.00000
     66     -14.9254      1.00000
     67     -14.8963      1.00000
     68     -14.8732      1.00000
     69     -14.5862      1.00000
     70     -14.4438      1.00000
     71     -14.4409      1.00000
     72     -14.4312      1.00000
     73     -14.3775      1.00000
     74     -14.3445      1.00000
     75     -14.3439      1.00000
     76     -14.3192      1.00000
     77     -14.2691      1.00000
     78     -14.2622      1.00000
     79     -14.2570      1.00000
     80     -14.2291      1.00000
     81     -13.8388      1.00000
     82     -13.2828      1.00000
     83     -13.1839      1.00000
     84     -13.1720      1.00000
     85     -13.1565      1.00000
     86     -13.1548      1.00000
     87     -13.1176      1.00000
     88     -13.1148      1.00000
     89     -12.9953      1.00000
     90     -12.7783      1.00000
     91     -12.7744      1.00000
     92     -12.7632      1.00000
     93     -12.7373      1.00000
     94     -12.7351      1.00000
     95     -12.3351      1.00000
     96     -12.0673      1.00000
     97     -12.0638      1.00000
     98     -12.0398      1.00000
     99     -12.0379      1.00000
    100     -12.0366      1.00000
    101     -12.0335      1.00000
    102     -12.0016      1.00000
    103     -11.9806      1.00000
    104     -11.9674      1.00000
    105     -11.9501      1.00000
    106     -11.8966      1.00000
    107     -11.8764      1.00000
    108     -11.7091      1.00000
    109     -11.7003      1.00000
    110     -11.6968      1.00000
    111     -11.6885      1.00000
    112     -11.6772      1.00000
    113     -11.6717      1.00000
    114     -11.6626      1.00000
    115     -11.6611      1.00000
    116     -11.6608      1.00000
    117     -11.6468      1.00000
    118     -11.6376      1.00000
    119     -11.6249      1.00000
    120     -11.6227      1.00000
    121     -11.6142      1.00000
    122     -11.6129      1.00000
    123     -11.6062      1.00000
    124     -11.6031      1.00000
    125     -11.6009      1.00000
    126     -11.5933      1.00000
    127     -11.5925      1.00000
    128     -11.5911      1.00000
    129     -11.5894      1.00000
    130     -11.5882      1.00000
    131     -11.5813      1.00000
    132     -11.5652      1.00000
    133     -11.5619      1.00000
    134     -11.3990      1.00000
    135     -11.3841      1.00000
    136     -11.3472      1.00000
    137     -11.3258      1.00000
    138     -11.0430      1.00000
    139     -11.0009      1.00000
    140     -10.9327      1.00000
    141     -10.9300      1.00000
    142     -10.6865      1.00000
    143     -10.3810      1.00000
    144     -10.0777      1.00000
    145     -10.0747      1.00000
    146     -10.0517      1.00000
    147     -10.0282      1.00000
    148     -10.0152      1.00000
    149      -9.9827      1.00000
    150      -9.9613      1.00000
    151      -9.9377      1.00000
    152      -9.9352      1.00000
    153      -9.9121      1.00000
    154      -9.8480      1.00000
    155      -9.6485      1.00000
    156      -9.6080      1.00000
    157      -9.5717      1.00000
    158      -9.5624      1.00000
    159      -9.5582      1.00000
    160      -9.5177      1.00000
    161      -9.5082      1.00000
    162      -9.4989      1.00000
    163      -9.4968      1.00000
    164      -9.4442      1.00000
    165      -9.4341      1.00000
    166      -9.4284      1.00000
    167      -9.4219      1.00000
    168      -9.3710      1.00000
    169      -9.3681      1.00000
    170      -9.3519      1.00000
    171      -9.2923      1.00000
    172      -9.2900      1.00000
    173      -9.2780      1.00000
    174      -9.2513      1.00000
    175      -9.2418      1.00000
    176      -9.2309      1.00000
    177      -9.2117      1.00000
    178      -9.1621      1.00000
    179      -9.0223      1.00000
    180      -9.0206      1.00000
    181      -9.0103      1.00000
    182      -8.8718      1.00000
    183      -8.8698      1.00000
    184      -8.7894      1.00000
    185      -8.6082      1.00000
    186      -8.4305      1.00000
    187      -8.4096      1.00000
    188      -8.4086      1.00000
    189      -7.7808      1.00000
    190      -7.6760      1.00000
    191      -7.6678      1.00000
    192       0.2617      1.00000
    193       0.2630      1.00000
    194       0.2681      1.00000
    195       0.2695      1.00000
    196       0.2758      1.00000
    197       0.2871      1.00000
    198       1.1716      1.00000
    199       1.1882      1.00000
    200       1.1928      1.00000
    201       1.2019      1.00000
    202       1.2197      1.00000
    203       1.2510      1.00000
    204       1.2528      1.00000
    205       1.2572      1.00000
    206       1.2616      1.00000
    207       1.2629      1.00000
    208       1.2890      1.00000
    209       1.3235      1.00000
    210       1.3264      1.00000
    211       1.3330      1.00000
    212       1.3437      1.00000
    213       1.3451      1.00000
    214       1.3514      1.00000
    215       1.3588      1.00000
    216       1.3736      1.00000
    217       1.3760      1.00000
    218       1.3878      1.00000
    219       1.4042      1.00000
    220       1.4253      1.00000
    221       1.4613      1.00000
    222       1.4630      1.00000
    223       1.4686      1.00000
    224       1.5879      1.00000
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    227       1.6294      1.00000
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    235       1.6846      1.00000
    236       1.6952      1.00000
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    238       1.7200      1.00000
    239       1.7227      1.00000
    240       1.7270      1.00000
    241       1.7290      1.00000
    242       1.7437      1.00000
    243       1.7480      1.00000
    244       1.7938      1.00000
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    251       1.9823      1.00000
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    255       2.0297      1.00000
    256       2.0399      1.00000
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    276       2.6866      1.00000
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    300       3.2833      1.00000
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    302       3.3084      1.00000
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    304       3.3242      1.00000
    305       3.3296      1.00000
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    333       3.7961      1.00000
    334       3.8040      1.00000
    335       3.8419      1.00000
    336       3.8472      1.00000
    337       3.8502      1.00000
    338       3.8731      1.00000
    339       3.8764      1.00000
    340       3.8809      1.00000
    341       3.8842      1.00000
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    344       3.9087      1.00000
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    349       3.9487      1.00000
    350       3.9827      1.00000
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    352       4.0062      1.00000
    353       4.0159      1.00000
    354       4.0960      1.00000
    355       4.1054      1.00000
    356       4.1108      1.00000
    357       4.3191      1.00000
    358       4.3625      1.00000
    359       4.3945      1.00000
    360       4.4051      1.00000
    361       4.4064      1.00000
    362       4.4204      1.00000
    363       4.4426      1.00000
    364       4.4504      1.00000
    365       4.4640      1.00000
    366       4.4682      1.00000
    367       4.4702      1.00000
    368       4.4838      1.00000
    369       4.6442      1.00000
    370       4.6462      1.00000
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    380       4.7907      1.00000
    381       7.7122      1.00000
    382       8.4642      0.00000
    383       8.4666      0.00000
    384       8.4822      0.00000
    385       8.4943      0.00000
    386       8.5515      0.00000
    387       8.5645      0.00000
    388       8.5653      0.00000
    389       8.5709      0.00000
    390       8.5718      0.00000
    391       8.5872      0.00000
    392       8.6214      0.00000
    393       8.6297      0.00000
    394       8.6390      0.00000
    395       8.6425      0.00000
    396       8.6431      0.00000
    397       8.6488      0.00000
    398       8.6524      0.00000
    399       8.6529      0.00000
    400       8.6546      0.00000
    401       8.6557      0.00000
    402       8.6596      0.00000
    403       8.6737      0.00000
    404       8.6782      0.00000
    405       8.6807      0.00000
    406       8.6832      0.00000
    407       8.6961      0.00000
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    409       8.7119      0.00000
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    411       8.7379      0.00000
    412       8.7451      0.00000
    413       8.7540      0.00000
    414       8.7623      0.00000
    415       8.7692      0.00000
    416       8.7703      0.00000
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    418       8.7742      0.00000
    419       8.7763      0.00000
    420       8.7772      0.00000
    421       8.7804      0.00000
    422       8.7833      0.00000
    423       8.7846      0.00000
    424       8.7867      0.00000
    425       8.7884      0.00000
    426       8.7891      0.00000
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    428       8.7922      0.00000
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    447       8.8865      0.00000
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    450       8.9023      0.00000
    451       8.9041      0.00000
    452       8.9282      0.00000
    453       8.9365      0.00000
    454       8.9500      0.00000
    455       8.9517      0.00000
    456       8.9610      0.00000
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    461       8.9775      0.00000
    462       8.9792      0.00000
    463       8.9813      0.00000
    464       8.9853      0.00000
 Fermi energy:         7.9390003943

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5294      1.00000
      2     -30.3875      1.00000
      3     -30.3862      1.00000
      4     -30.3784      1.00000
      5     -30.3753      1.00000
      6     -30.3727      1.00000
      7     -30.3417      1.00000
      8     -30.3172      1.00000
      9     -30.3149      1.00000
     10     -30.3113      1.00000
     11     -30.3097      1.00000
     12     -30.3011      1.00000
     13     -30.2987      1.00000
     14     -30.2851      1.00000
     15     -30.2816      1.00000
     16     -30.2773      1.00000
     17     -30.2709      1.00000
     18     -30.2636      1.00000
     19     -30.2622      1.00000
     20     -30.2567      1.00000
     21     -30.2511      1.00000
     22     -30.2263      1.00000
     23     -30.2189      1.00000
     24     -30.2112      1.00000
     25     -30.2077      1.00000
     26     -30.1918      1.00000
     27     -30.1892      1.00000
     28     -30.1848      1.00000
     29     -30.1784      1.00000
     30     -30.1640      1.00000
     31     -28.3550      1.00000
     32     -27.9256      1.00000
     33     -16.1041      1.00000
     34     -16.0428      1.00000
     35     -16.0388      1.00000
     36     -15.7736      1.00000
     37     -15.6942      1.00000
     38     -15.6844      1.00000
     39     -15.6780      1.00000
     40     -15.4106      1.00000
     41     -15.3099      1.00000
     42     -15.2997      1.00000
     43     -15.2813      1.00000
     44     -15.2756      1.00000
     45     -15.2541      1.00000
     46     -15.2471      1.00000
     47     -15.2384      1.00000
     48     -15.2123      1.00000
     49     -15.1811      1.00000
     50     -15.1756      1.00000
     51     -15.1640      1.00000
     52     -15.1612      1.00000
     53     -15.1547      1.00000
     54     -15.1461      1.00000
     55     -15.1407      1.00000
     56     -15.1403      1.00000
     57     -15.1371      1.00000
     58     -15.1323      1.00000
     59     -15.1148      1.00000
     60     -15.1040      1.00000
     61     -15.0994      1.00000
     62     -15.0960      1.00000
     63     -15.0757      1.00000
     64     -15.0166      1.00000
     65     -15.0100      1.00000
     66     -14.9247      1.00000
     67     -14.8971      1.00000
     68     -14.8733      1.00000
     69     -14.5861      1.00000
     70     -14.4438      1.00000
     71     -14.4409      1.00000
     72     -14.4312      1.00000
     73     -14.3775      1.00000
     74     -14.3444      1.00000
     75     -14.3438      1.00000
     76     -14.3190      1.00000
     77     -14.2689      1.00000
     78     -14.2627      1.00000
     79     -14.2571      1.00000
     80     -14.2289      1.00000
     81     -13.8389      1.00000
     82     -13.2828      1.00000
     83     -13.1839      1.00000
     84     -13.1720      1.00000
     85     -13.1564      1.00000
     86     -13.1549      1.00000
     87     -13.1177      1.00000
     88     -13.1148      1.00000
     89     -12.9953      1.00000
     90     -12.7784      1.00000
     91     -12.7742      1.00000
     92     -12.7634      1.00000
     93     -12.7374      1.00000
     94     -12.7350      1.00000
     95     -12.3351      1.00000
     96     -12.0673      1.00000
     97     -12.0638      1.00000
     98     -12.0397      1.00000
     99     -12.0389      1.00000
    100     -12.0358      1.00000
    101     -12.0334      1.00000
    102     -12.0015      1.00000
    103     -11.9807      1.00000
    104     -11.9674      1.00000
    105     -11.9499      1.00000
    106     -11.8964      1.00000
    107     -11.8764      1.00000
    108     -11.7091      1.00000
    109     -11.7003      1.00000
    110     -11.6969      1.00000
    111     -11.6884      1.00000
    112     -11.6771      1.00000
    113     -11.6717      1.00000
    114     -11.6631      1.00000
    115     -11.6609      1.00000
    116     -11.6606      1.00000
    117     -11.6467      1.00000
    118     -11.6376      1.00000
    119     -11.6249      1.00000
    120     -11.6227      1.00000
    121     -11.6142      1.00000
    122     -11.6129      1.00000
    123     -11.6062      1.00000
    124     -11.6031      1.00000
    125     -11.6007      1.00000
    126     -11.5933      1.00000
    127     -11.5921      1.00000
    128     -11.5912      1.00000
    129     -11.5896      1.00000
    130     -11.5882      1.00000
    131     -11.5813      1.00000
    132     -11.5651      1.00000
    133     -11.5619      1.00000
    134     -11.3989      1.00000
    135     -11.3843      1.00000
    136     -11.3480      1.00000
    137     -11.3251      1.00000
    138     -11.0427      1.00000
    139     -11.0002      1.00000
    140     -10.9337      1.00000
    141     -10.9299      1.00000
    142     -10.6863      1.00000
    143     -10.3815      1.00000
    144     -10.0777      1.00000
    145     -10.0747      1.00000
    146     -10.0516      1.00000
    147     -10.0282      1.00000
    148     -10.0153      1.00000
    149      -9.9830      1.00000
    150      -9.9627      1.00000
    151      -9.9376      1.00000
    152      -9.9357      1.00000
    153      -9.9101      1.00000
    154      -9.8480      1.00000
    155      -9.6479      1.00000
    156      -9.6082      1.00000
    157      -9.5715      1.00000
    158      -9.5627      1.00000
    159      -9.5587      1.00000
    160      -9.5175      1.00000
    161      -9.5082      1.00000
    162      -9.4989      1.00000
    163      -9.4967      1.00000
    164      -9.4436      1.00000
    165      -9.4345      1.00000
    166      -9.4283      1.00000
    167      -9.4227      1.00000
    168      -9.3709      1.00000
    169      -9.3679      1.00000
    170      -9.3519      1.00000
    171      -9.2926      1.00000
    172      -9.2898      1.00000
    173      -9.2782      1.00000
    174      -9.2529      1.00000
    175      -9.2420      1.00000
    176      -9.2291      1.00000
    177      -9.2121      1.00000
    178      -9.1620      1.00000
    179      -9.0240      1.00000
    180      -9.0171      1.00000
    181      -9.0134      1.00000
    182      -8.8743      1.00000
    183      -8.8690      1.00000
    184      -8.7853      1.00000
    185      -8.6098      1.00000
    186      -8.4304      1.00000
    187      -8.4093      1.00000
    188      -8.4079      1.00000
    189      -7.7810      1.00000
    190      -7.6758      1.00000
    191      -7.6678      1.00000
    192       0.2617      1.00000
    193       0.2630      1.00000
    194       0.2681      1.00000
    195       0.2695      1.00000
    196       0.2757      1.00000
    197       0.2871      1.00000
    198       1.1716      1.00000
    199       1.1886      1.00000
    200       1.1925      1.00000
    201       1.2022      1.00000
    202       1.2194      1.00000
    203       1.2510      1.00000
    204       1.2527      1.00000
    205       1.2572      1.00000
    206       1.2615      1.00000
    207       1.2629      1.00000
    208       1.2890      1.00000
    209       1.3235      1.00000
    210       1.3265      1.00000
    211       1.3329      1.00000
    212       1.3437      1.00000
    213       1.3449      1.00000
    214       1.3514      1.00000
    215       1.3589      1.00000
    216       1.3736      1.00000
    217       1.3760      1.00000
    218       1.3878      1.00000
    219       1.4041      1.00000
    220       1.4254      1.00000
    221       1.4613      1.00000
    222       1.4635      1.00000
    223       1.4681      1.00000
    224       1.5878      1.00000
    225       1.5937      1.00000
    226       1.6030      1.00000
    227       1.6288      1.00000
    228       1.6329      1.00000
    229       1.6392      1.00000
    230       1.6403      1.00000
    231       1.6471      1.00000
    232       1.6756      1.00000
    233       1.6779      1.00000
    234       1.6818      1.00000
    235       1.6848      1.00000
    236       1.6952      1.00000
    237       1.6969      1.00000
    238       1.7200      1.00000
    239       1.7229      1.00000
    240       1.7268      1.00000
    241       1.7290      1.00000
    242       1.7437      1.00000
    243       1.7480      1.00000
    244       1.7937      1.00000
    245       1.8149      1.00000
    246       1.8197      1.00000
    247       1.8616      1.00000
    248       1.8714      1.00000
    249       1.8988      1.00000
    250       1.9135      1.00000
    251       1.9823      1.00000
    252       1.9862      1.00000
    253       2.0124      1.00000
    254       2.0159      1.00000
    255       2.0297      1.00000
    256       2.0399      1.00000
    257       2.0973      1.00000
    258       2.1066      1.00000
    259       2.1304      1.00000
    260       2.1505      1.00000
    261       2.1876      1.00000
    262       2.1910      1.00000
    263       2.2424      1.00000
    264       2.2510      1.00000
    265       2.2540      1.00000
    266       2.4907      1.00000
    267       2.4995      1.00000
    268       2.5068      1.00000
    269       2.5119      1.00000
    270       2.5161      1.00000
    271       2.5206      1.00000
    272       2.5415      1.00000
    273       2.5508      1.00000
    274       2.5661      1.00000
    275       2.6659      1.00000
    276       2.6861      1.00000
    277       2.6977      1.00000
    278       2.8866      1.00000
    279       2.9653      1.00000
    280       2.9739      1.00000
    281       2.9797      1.00000
    282       3.0050      1.00000
    283       3.0187      1.00000
    284       3.0357      1.00000
    285       3.0454      1.00000
    286       3.0749      1.00000
    287       3.0865      1.00000
    288       3.1159      1.00000
    289       3.1348      1.00000
    290       3.1355      1.00000
    291       3.1632      1.00000
    292       3.1834      1.00000
    293       3.1973      1.00000
    294       3.2030      1.00000
    295       3.2201      1.00000
    296       3.2378      1.00000
    297       3.2407      1.00000
    298       3.2732      1.00000
    299       3.2799      1.00000
    300       3.2834      1.00000
    301       3.3013      1.00000
    302       3.3083      1.00000
    303       3.3107      1.00000
    304       3.3239      1.00000
    305       3.3295      1.00000
    306       3.3336      1.00000
    307       3.3401      1.00000
    308       3.3634      1.00000
    309       3.3658      1.00000
    310       3.3807      1.00000
    311       3.3814      1.00000
    312       3.3920      1.00000
    313       3.4479      1.00000
    314       3.4509      1.00000
    315       3.4611      1.00000
    316       3.4622      1.00000
    317       3.4729      1.00000
    318       3.5219      1.00000
    319       3.5243      1.00000
    320       3.5344      1.00000
    321       3.5528      1.00000
    322       3.5804      1.00000
    323       3.6030      1.00000
    324       3.6123      1.00000
    325       3.6245      1.00000
    326       3.6292      1.00000
    327       3.6703      1.00000
    328       3.7146      1.00000
    329       3.7245      1.00000
    330       3.7375      1.00000
    331       3.7508      1.00000
    332       3.7926      1.00000
    333       3.7961      1.00000
    334       3.8040      1.00000
    335       3.8414      1.00000
    336       3.8475      1.00000
    337       3.8504      1.00000
    338       3.8728      1.00000
    339       3.8767      1.00000
    340       3.8807      1.00000
    341       3.8842      1.00000
    342       3.9056      1.00000
    343       3.9072      1.00000
    344       3.9090      1.00000
    345       3.9110      1.00000
    346       3.9152      1.00000
    347       3.9348      1.00000
    348       3.9461      1.00000
    349       3.9487      1.00000
    350       3.9828      1.00000
    351       4.0012      1.00000
    352       4.0063      1.00000
    353       4.0159      1.00000
    354       4.0960      1.00000
    355       4.1052      1.00000
    356       4.1111      1.00000
    357       4.3192      1.00000
    358       4.3626      1.00000
    359       4.3944      1.00000
    360       4.4048      1.00000
    361       4.4068      1.00000
    362       4.4204      1.00000
    363       4.4425      1.00000
    364       4.4501      1.00000
    365       4.4644      1.00000
    366       4.4685      1.00000
    367       4.4698      1.00000
    368       4.4837      1.00000
    369       4.6442      1.00000
    370       4.6467      1.00000
    371       4.6531      1.00000
    372       4.7077      1.00000
    373       4.7271      1.00000
    374       4.7286      1.00000
    375       4.7298      1.00000
    376       4.7429      1.00000
    377       4.7629      1.00000
    378       4.7765      1.00000
    379       4.7797      1.00000
    380       4.7906      1.00000
    381       7.7083      1.00000
    382       8.4643      0.00000
    383       8.4666      0.00000
    384       8.4822      0.00000
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    387       8.5648      0.00000
    388       8.5656      0.00000
    389       8.5709      0.00000
    390       8.5715      0.00000
    391       8.5872      0.00000
    392       8.6214      0.00000
    393       8.6299      0.00000
    394       8.6391      0.00000
    395       8.6426      0.00000
    396       8.6431      0.00000
    397       8.6485      0.00000
    398       8.6525      0.00000
    399       8.6532      0.00000
    400       8.6546      0.00000
    401       8.6554      0.00000
    402       8.6597      0.00000
    403       8.6749      0.00000
    404       8.6771      0.00000
    405       8.6808      0.00000
    406       8.6834      0.00000
    407       8.6960      0.00000
    408       8.7032      0.00000
    409       8.7115      0.00000
    410       8.7150      0.00000
    411       8.7379      0.00000
    412       8.7451      0.00000
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    414       8.7625      0.00000
    415       8.7692      0.00000
    416       8.7705      0.00000
    417       8.7716      0.00000
    418       8.7738      0.00000
    419       8.7762      0.00000
    420       8.7773      0.00000
    421       8.7805      0.00000
    422       8.7832      0.00000
    423       8.7848      0.00000
    424       8.7866      0.00000
    425       8.7882      0.00000
    426       8.7892      0.00000
    427       8.7914      0.00000
    428       8.7922      0.00000
    429       8.7949      0.00000
    430       8.8024      0.00000
    431       8.8084      0.00000
    432       8.8131      0.00000
    433       8.8194      0.00000
    434       8.8219      0.00000
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    436       8.8313      0.00000
    437       8.8390      0.00000
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    455       8.9516      0.00000
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    457       8.9634      0.00000
    458       8.9650      0.00000
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    464       8.9856      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
 21.748 -16.322  -0.009  -0.010   0.011   0.006   0.006  -0.008
-16.322   8.069   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.582   0.004  -0.002  -5.312  -0.003   0.002
 -0.010   0.005   0.004  10.582  -0.001  -0.003  -5.312   0.002
  0.011  -0.005  -0.002  -0.001  10.583   0.002   0.002  -5.314
  0.006  -0.003  -5.312  -0.003   0.002  14.045   0.002  -0.002
  0.006  -0.004  -0.003  -5.312   0.002   0.002  14.045  -0.002
 -0.008   0.004   0.002   0.002  -5.314  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -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
 21.744 -16.318  -0.009  -0.010   0.011   0.006   0.006  -0.008
-16.318   8.066   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.579   0.003  -0.002  -5.310  -0.002   0.002
 -0.010   0.005   0.003  10.579  -0.001  -0.002  -5.310   0.002
  0.011  -0.005  -0.002  -0.001  10.578   0.002   0.002  -5.312
  0.006  -0.003  -5.310  -0.002   0.002  14.043   0.002  -0.002
  0.006  -0.004  -0.002  -5.310   0.002   0.002  14.043  -0.002
 -0.008   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.001   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.001   0.005   0.005  -0.000  -0.003  -0.003   0.000
 -0.000   0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.001
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.007  -0.008   0.010   0.002   0.003  -0.003  -0.012   0.026  -0.002  -0.007   0.006  -0.002   0.006  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.000   0.000   0.005  -0.002   0.002  -0.000  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060   0.000  -0.000  -0.082   0.000  -0.000  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000   0.000   2.061   0.000   0.000  -0.083  -0.007  -0.000  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.000   0.000   0.018   0.001  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.003  -0.000  -0.082   0.000   0.001   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.019   0.003   0.000   0.000   0.004  -0.001   0.001   0.000  -0.000
  0.000  -0.012   0.005  -0.000  -0.007  -0.003   0.000   0.003   0.769  -0.004   0.002   0.033  -0.002   0.151  -0.001   0.000
  0.000   0.026  -0.002  -0.003  -0.000   0.002   0.002   0.000  -0.004   0.763  -0.006  -0.010   0.006  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.002  -0.006   0.265  -0.002  -0.002   0.000  -0.001   0.047
  0.000  -0.007  -0.000   0.006  -0.008   0.000  -0.003   0.004   0.033  -0.010  -0.002   0.770  -0.003   0.008  -0.002  -0.001
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.151  -0.001   0.000   0.008  -0.000   0.031  -0.000   0.000
  0.001   0.006   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.002   0.001  -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   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.008  -0.002  -0.000   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.070   0.262   0.016  -0.009  -0.165  -0.014   0.005   0.042  -0.054   0.023  -0.002  -0.039   0.008  -0.011   0.004
  0.001  -0.001  -0.001  -0.006   0.024   0.001   0.006  -0.029  -0.087   0.100   0.001  -0.085  -0.004  -0.018   0.021   0.000
 -0.003  -0.012   0.186  -0.009   0.002  -0.123  -0.003   0.001   0.027  -0.001  -0.013   0.001  -0.006   0.005   0.001  -0.002
 -0.001   0.063  -0.011  -0.318   0.002   0.015   0.205  -0.001   0.000   0.040  -0.024  -0.048   0.031   0.000   0.007  -0.004
 -0.000   0.040   0.002  -0.010   0.183   0.001   0.004  -0.124  -0.009   0.001   0.032  -0.013   0.004  -0.001   0.000   0.006
  0.006  -0.039   0.014   0.015  -0.008  -0.004  -0.005   0.002  -0.003  -0.031   0.006   0.010  -0.033  -0.001  -0.007   0.001
 -0.001  -0.043   0.007  -0.002  -0.233  -0.003   0.000   0.158   0.012  -0.003   0.007   0.009   0.023   0.002  -0.001   0.001
 -0.005   0.078  -0.330  -0.021   0.012   0.188   0.015  -0.006  -0.049   0.061  -0.026   0.001   0.046  -0.009   0.012  -0.005
 -0.001   0.000   0.003   0.009  -0.034  -0.002  -0.008   0.033   0.097  -0.111  -0.001   0.095   0.003   0.020  -0.023  -0.000
  0.003   0.015  -0.236   0.009  -0.002   0.140   0.004  -0.001  -0.032   0.002   0.015  -0.001   0.006  -0.006  -0.001   0.002
  0.002  -0.072   0.016   0.402  -0.003  -0.017  -0.233   0.001   0.000  -0.047   0.028   0.055  -0.035  -0.000  -0.008   0.005
  0.001  -0.046  -0.001   0.013  -0.233  -0.001  -0.004   0.141   0.012  -0.002  -0.035   0.015  -0.005   0.001  -0.000  -0.006
 -0.006   0.042  -0.016  -0.017   0.009   0.005   0.005  -0.003   0.002   0.034  -0.007  -0.011   0.038   0.001   0.007  -0.001
  0.000   0.050  -0.009   0.002   0.297   0.004  -0.000  -0.180  -0.014   0.003  -0.009  -0.012  -0.025  -0.003   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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -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   0.001  -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   0.948   0.786   9.613
    2        2.032   5.847   0.947   0.786   9.612
    3        2.032   5.846   0.945   0.784   9.608
    4        2.031   5.846   0.941   0.780   9.598
    5        2.030   5.845   0.935   0.776   9.586
    6        2.030   5.845   0.936   0.777   9.587
    7        2.031   5.846   0.941   0.779   9.597
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.738   1.177   9.802
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.930   0.774   9.577
   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   0.947   0.786   9.612
   15        2.032   5.847   0.948   0.786   9.613
   16        2.031   5.845   0.938   0.779   9.592
   17        2.073   5.814   0.737   1.177   9.801
   18        2.031   5.845   0.939   0.779   9.594
   19        2.032   5.847   0.951   0.785   9.616
   20        2.042   5.840   1.023   0.813   9.717
   21        2.042   5.840   1.024   0.813   9.719
   22        2.032   5.847   0.951   0.785   9.616
   23        2.032   5.847   0.949   0.783   9.611
   24        2.031   5.844   0.939   0.780   9.593
   25        2.032   5.847   0.949   0.784   9.611
   26        2.032   5.847   0.946   0.785   9.609
   27        2.030   5.844   0.930   0.774   9.578
   28        2.030   5.844   0.930   0.774   9.577
   29        2.032   5.847   0.948   0.783   9.611
   30        2.031   5.844   0.938   0.780   9.592
   31        2.032   5.847   0.950   0.784   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   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.087
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.087
   40        1.576   3.504   0.000   0.000   5.081
   41        1.576   3.505   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.513   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.086
   48        1.576   3.504   0.000   0.000   5.080
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.079
   51        1.577   3.506   0.000   0.000   5.082
   52        1.576   3.503   0.000   0.000   5.079
   53        1.577   3.505   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   3.507   0.000   0.000   5.083
   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.083
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.506   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.508   0.000   0.000   5.084
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.507   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.072
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.506   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.579   3.522   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   87        1.576   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.576   3.505   0.000   0.000   5.081
   90        1.577   3.508   0.000   0.000   5.086
   91        1.577   3.503   0.000   0.000   5.079
   92        1.577   3.505   0.000   0.000   5.082
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.884  25.840 628.121



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.011   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.882   0.891
   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  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.891
   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   0.000
   21        0.000  -0.000   0.000   0.000   0.000
   22        0.000  -0.000  -0.000   0.000   0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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      0.0747: real time      0.0747
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     54.4372: real time     54.4692
    FORNL :  cpu time      0.6483: real time      0.6484
    STRESS:  cpu time      1.9553: real time      1.9566
    FORCOR:  cpu time      0.2718: real time      0.2718
    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  -18354.68464-18356.11902-18363.86790    12.16468     1.67907    -0.29188
  Hartree  3586.52710  3585.64978  3584.61944    -3.43820     0.54665    -0.21102
  E(xc)   -2770.20164 -2770.20480 -2770.21767     0.13418     0.00451     0.00039
  Local   -1465.40981 -1463.13020 -1453.73232    -6.75287    -2.15648     0.49750
  n-local   724.68171   724.89025   724.86403    -1.59543    -0.13199    -0.09505
  augment  -572.53521  -572.53030  -572.90925    -1.56752    -0.01501    -0.00776
  Kinetic 15511.35503 15511.36424 15510.47171     1.45837     0.08740    -0.01202
  Fock     -982.48593  -982.48893  -981.61170     1.79141    -0.06948    -0.00491
  -------------------------------------------------------------------------------------
  Total      37.41871    37.60311    37.78845     2.19462    -0.05534    -0.12474
  in kB      48.51043    48.74949    48.98976     2.84516    -0.07175    -0.16172
  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
 -----------------------------------------------------------------------------------------------
   -.953E+00 -.188E+02 -.177E+02   0.522E+00 0.192E+02 0.181E+02   0.330E+00 -.288E+00 -.303E+00   0.649E-03 0.849E-03 0.284E-03
   0.191E+02 0.980E+00 -.168E+02   -.194E+02 -.536E+00 0.172E+02   0.256E+00 -.354E+00 -.326E+00   -.456E-04 0.172E-02 0.155E-03
   0.189E+02 -.183E+02 -.137E+01   -.192E+02 0.187E+02 0.165E+01   0.242E+00 -.281E+00 -.222E+00   0.580E-03 0.772E-03 -.625E-03
   -.405E+01 -.472E+01 -.304E+01   0.405E+01 0.470E+01 0.325E+01   -.566E-02 0.502E-02 -.152E+00   -.618E-03 0.165E-02 0.242E-03
   -.383E+02 -.380E+02 -.414E+02   0.381E+02 0.378E+02 0.419E+02   0.154E+00 0.137E+00 -.351E+00   0.209E-03 0.181E-02 0.111E-02
   0.379E+02 0.391E+02 -.409E+02   -.377E+02 -.389E+02 0.413E+02   -.138E+00 -.182E+00 -.373E+00   0.402E-03 -.160E-02 0.102E-02
   0.442E+01 0.505E+01 -.285E+01   -.442E+01 -.501E+01 0.307E+01   0.221E-03 -.352E-01 -.167E+00   -.397E-03 -.165E-02 0.181E-03
   -.426E+02 -.427E+02 -.398E+02   0.422E+02 0.424E+02 0.388E+02   0.259E+00 0.180E+00 0.723E+00   -.461E-04 0.146E-02 -.764E-04
   0.114E+03 -.115E+03 -.116E+03   -.115E+03 0.115E+03 0.116E+03   -.189E+00 0.217E+00 0.303E+00   -.664E-05 0.161E-02 0.312E-04
   0.423E+02 0.427E+02 -.392E+02   -.421E+02 -.424E+02 0.383E+02   -.158E+00 -.281E+00 0.715E+00   0.192E-03 -.147E-02 -.321E-03
   0.376E+02 -.454E+02 0.391E+02   -.369E+02 0.451E+02 -.390E+02   -.557E+00 0.250E+00 -.936E-01   0.529E-03 0.602E-03 -.518E-03
   0.452E+02 -.368E+02 0.389E+02   -.449E+02 0.361E+02 -.388E+02   -.234E+00 0.532E+00 -.802E-01   0.566E-03 0.145E-02 -.889E-03
   0.569E+01 -.547E+01 0.734E+01   -.569E+01 0.545E+01 -.711E+01   0.302E-02 -.777E-02 -.174E+00   -.120E-03 0.133E-02 0.244E-03
   -.188E+02 -.174E+00 -.179E+02   0.191E+02 -.246E+00 0.183E+02   -.256E+00 0.316E+00 -.306E+00   -.699E-03 -.920E-03 0.576E-03
   0.123E+01 0.195E+02 -.177E+02   -.778E+00 -.198E+02 0.181E+02   -.341E+00 0.244E+00 -.296E+00   0.304E-03 -.183E-02 0.101E-02
   -.429E+02 -.421E+02 -.401E+02   0.427E+02 0.418E+02 0.391E+02   0.172E+00 0.219E+00 0.730E+00   -.286E-03 0.208E-02 -.135E-03
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.115E+03 0.116E+03   0.214E+00 -.191E+00 0.313E+00   0.202E-03 -.180E-02 0.352E-03
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 -----------------------------------------------------------------------------------------------
   -.208E+00 0.102E+01 0.509E+01   0.128E-12 -.178E-13 0.502E-13   0.210E+00 -.154E+01 -.292E+01   -.157E-03 -.123E-02 0.108E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36602      0.03062     -0.01406        -0.000522     -0.000799      0.007552
      8.06116      2.72758     -0.01517        -0.011691     -0.010325      0.007171
      8.06036      0.03104      2.67618         0.015317     -0.017931     -0.010189
      0.00795      0.03687     10.73084        -0.001455     -0.008020      0.012277
      2.68800      2.71501     -0.01733        -0.003378     -0.019921      0.003194
      5.37728      5.40389     -0.01461         0.008884      0.012560     -0.010072
      8.05680      8.08600      0.00144        -0.001565      0.001640      0.002744
      2.68452      0.03669      2.66535         0.006109      0.004177     -0.005742
      5.43135      2.65927      2.59282         0.005475      0.011260     -0.010690
      8.05352      5.40690      2.66502         0.003846      0.000526      0.008992
      5.37438      0.04261      5.35402        -0.013422     -0.003967      0.009854
      8.04798      2.71982      5.35266         0.007789      0.006478      0.001626
      8.05039      0.04550      8.04306        -0.001183     -0.022144      0.001870
      0.00409      5.39601     -0.01306         0.000592     -0.003983      0.015872
      2.69818      8.08796     -0.01172         0.006573      0.004614      0.019170
      0.01116      2.71091      2.66369        -0.005552     -0.002942     -0.000872
      2.63342      5.45856      2.59501         0.003691      0.013069     -0.004544
      5.37978      8.08090      2.66779         0.003558      0.004914     -0.012443
     -0.01263      0.01568      5.35246         0.001722     -0.011516      0.002582
      2.58766      2.61267      5.43323         0.000896     -0.005664      0.016411
      5.47913      5.50725      5.43745        -0.010138     -0.001038     -0.015949
      8.07775      8.10475      5.35445        -0.002308      0.015314     -0.009641
      2.69159      0.01380      8.06034        -0.001537      0.006926     -0.006397
      5.37782      2.71402      8.01999         0.005990     -0.010239      0.002550
      8.07713      5.40420      8.05967        -0.006649     -0.002106     -0.000551
      0.00362      8.08811      2.67913        -0.000539      0.003323     -0.010102
      0.01645      5.40070      5.35481        -0.011683      0.003726      0.002635
      2.68946      8.07462      5.35746         0.008909      0.011021      0.004132
     -0.01211      2.72170      8.05850         0.014852     -0.014544     -0.011979
      2.68556      5.40550      8.02419        -0.003691      0.008441     -0.004402
      5.37344      8.10358      8.06198        -0.006688      0.011408      0.000004
      0.01323      8.08066      8.04519        -0.009986      0.009316     -0.000998
      9.39551      4.05214      4.01735         0.008212     -0.000759      0.003099
      1.30146      6.79318      4.04849         0.004410      0.000214      0.000989
      1.32999      4.02844      6.73066         0.003573      0.011960      0.001741
      6.75963      6.78513      4.03686        -0.010739      0.009466      0.000944
      9.39923      9.41974      4.01727        -0.013027     -0.002803      0.010477
      1.31205      1.33382      4.03463        -0.004711      0.011718     -0.004316
      6.73865      4.09543      6.73105         0.002912     -0.004159      0.020902
      9.42217      6.74106      6.70004        -0.000291      0.002904     -0.002119
      1.35000      9.39659      6.70089         0.002813      0.002709     -0.005004
      9.39896      4.06505      9.37953         0.003096      0.002289      0.006368
      1.35730      6.73662      9.35233         0.006095     -0.013349     -0.002425
      1.28503      4.02279      1.27508        -0.012240      0.007985      0.008405
      4.03290      9.42177      4.02234        -0.004154     -0.001593     -0.001896
      6.76600      1.32718      4.04238         0.002367      0.003088      0.004196
      4.05951      6.76165      6.73908        -0.006180     -0.002456     -0.011618
      6.71144      9.45735      6.69679         0.008371      0.007927      0.005355
      9.36985      1.38176      6.69703         0.000228      0.013186      0.002135
      4.03216      4.05199      9.27362        -0.011100      0.013764     -0.016542
      6.71913      6.74515      9.39633         0.015145     -0.000467     -0.009646
      9.39727      9.43231      9.37937         0.003909     -0.006747      0.008005
      1.34700      1.37307      9.39432        -0.016405     -0.016664     -0.015464
      6.78029      4.09611      1.27647         0.004718      0.012292     -0.001594
      9.37767      6.73598      1.33958         0.009916     -0.009894     -0.007735
      1.35169      9.44845      1.33716        -0.003287     -0.008777     -0.004338
      4.00328      1.35067      6.73052         0.002590      0.009418      0.003499
      4.03258      9.41830      9.38522        -0.006678      0.004457     -0.001998
      6.70607      1.38294      9.34620         0.003552      0.007356     -0.003501
      4.07122      6.80916      1.28069        -0.003531      0.005108     -0.000469
      6.71120      9.40531      1.33694         0.000591     -0.008187      0.012146
      9.41720      1.37675      1.33659         0.001521     -0.005092     -0.001789
      3.99428      1.31076      1.27635        -0.006681      0.001491     -0.003691
      6.75859      1.33372      1.27946        -0.002710     -0.005331      0.012358
      9.39833      4.05512      1.34063         0.008761     -0.000813     -0.002749
      9.40044      1.37368      4.01773        -0.003548      0.006226      0.002278
      1.35112      1.37950      1.35017        -0.016921     -0.013751      0.001035
      4.03323      4.06028      1.29241        -0.006673      0.004059     -0.003917
      6.71335      6.73978      1.35151         0.011577     -0.005864     -0.000571
      9.39853      9.42085      1.33178        -0.004812      0.005237      0.006459
      3.98105      1.48799      4.05630        -0.001048      0.010815      0.008412
      6.59990      4.11578      4.05742         0.004669     -0.002804     -0.001908
      9.39934      6.73152      4.02161         0.000248     -0.001749     -0.006453
      6.68790      1.40846      6.68374         0.011625     -0.006056      0.011274
      9.40040      4.06296      6.69654        -0.002725     -0.016812      0.010024
      9.39562      1.38214      9.38254         0.004833     -0.010553     -0.009554
      1.30570      6.78804      1.28741        -0.004044      0.000055     -0.009948
      4.03168      9.42421      1.34462         0.004687     -0.002819      0.003708
      1.46146      4.00628      4.05638        -0.001033     -0.004874     -0.013176
      4.08617      6.62844      4.06204         0.002076      0.003251     -0.005415
      6.71112      9.42264      4.01858         0.002233      0.015676     -0.000949
      1.31499      1.34042      6.72335         0.007865      0.013217     -0.004190
      4.03491      4.05617      6.41858        -0.001668      0.011830     -0.010416
      6.74699      6.78465      6.72708         0.011508     -0.004844     -0.004559
      9.39810      9.42878      6.69990        -0.005388     -0.012524      0.002990
      4.03498      1.37318      9.36873         0.004774      0.004124     -0.006860
      6.71157      4.05600      9.36686         0.005532      0.004705      0.011590
      9.40300      6.74894      9.38493        -0.002964     -0.007314      0.005636
      1.35370      9.42476      4.01977         0.001691     -0.006446      0.004120
      1.36854      6.71626      6.69016         0.015833     -0.006300      0.017314
      4.03190      9.42002      6.70286        -0.003384      0.004302     -0.009563
      1.35344      4.06328      9.36863        -0.012626      0.003654     -0.004720
      4.03094      6.73257      9.37483        -0.012083     -0.005131     -0.010721
      6.71620      9.42832      9.38296         0.003801     -0.003026     -0.000977
      1.34868      9.42203      9.38381        -0.007298     -0.010103      0.011272
 -----------------------------------------------------------------------------------
    total drift:                                0.058813     -0.648577      0.002300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25808073 eV

  energy  without entropy=    -1021.25808073  energy(sigma->0) =    -1021.25808073

 d Force = 0.1575742E-02[ 0.264E-03, 0.289E-02]  d Energy = 0.1592214E-02-0.165E-04
 d Force =-0.4125950E+00[-0.441E+00,-0.385E+00]  d Ewald  =-0.4125961E+00 0.109E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9779: real time      3.9797


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001592  1 .order   -0.001576   -0.002887   -0.000264
  (g-gl).g = 0.233E-02      g.g   = 0.233E-02  gl.gl    = 0.425E-02
 g(Force)  = 0.233E-02   g(Stress)= 0.000E+00 ortho     = 0.984E-05
 gamma     =   0.54945
 trial     =   1.23675
 opt step  =   1.35641  (harmonic =   1.36136) maximal distance =0.00288791
 next E    = -1021.258094   (d E  =  -0.00161)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0711
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64489.56 KBytes
  max/ min on nodes  :       4803.56       3674.00

    ORTHCH:  cpu time      0.2120: real time      0.2126
     LOOP+:  cpu time    381.2806: real time    381.7082


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2668: real time      0.2668
    SETDIJ:  cpu time      3.6940: real time      3.6958
     EDDAV:  cpu time     25.9563: real time     25.9736
       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     29.9965: real time     30.0156

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.2651452E-03  (-0.1644053E-02)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2533570 magnetization      -0.0000454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.22801906
  -Hartree energ DENC   =    -10756.83366116
  -exchange      EXHF   =      2069.63411984
  -V(xc)+E(xc)   XCENC  =      1528.30517337
  PAW double counting   =     61010.74356357   -60402.85518586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13676351
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25781481 eV

  energy without entropy =    -1021.25781481  energy(sigma->0) =    -1021.25781481
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2953
    SETDIJ:  cpu time      3.7011: real time      3.7028
     EDDAV:  cpu time     27.3408: real time     27.3580
       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     31.3999: real time     31.4354

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.2637517E-03  (-0.1204519E-03)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2533214 magnetization      -0.0000412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.22801906
  -Hartree energ DENC   =    -10756.83327283
  -exchange      EXHF   =      2069.63402076
  -V(xc)+E(xc)   XCENC  =      1528.30515493
  PAW double counting   =     61010.76574821   -60402.87744134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13722723
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25807856 eV

  energy without entropy =    -1021.25807856  energy(sigma->0) =    -1021.25807856
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2827: real time      0.2954
    SETDIJ:  cpu time      3.7688: real time      3.7709
     EDDAV:  cpu time     27.7035: real time     27.7232
       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     31.8341: real time     31.8686

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.2007362E-04  (-0.1190854E-04)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2533735 magnetization      -0.0000353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.22801906
  -Hartree energ DENC   =    -10756.83364682
  -exchange      EXHF   =      2069.63395729
  -V(xc)+E(xc)   XCENC  =      1528.30513933
  PAW double counting   =     61010.77759308   -60402.88940914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13667130
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25809863 eV

  energy without entropy =    -1021.25809863  energy(sigma->0) =    -1021.25809863
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2944
    SETDIJ:  cpu time      3.7075: real time      3.7093
     EDDAV:  cpu time     27.8847: real time     27.9039
       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     31.9498: real time     31.9875

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.2341594E-06  (-0.3050629E-05)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2533604 magnetization      -0.0000369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.22801906
  -Hartree energ DENC   =    -10756.83460695
  -exchange      EXHF   =      2069.63454352
  -V(xc)+E(xc)   XCENC  =      1528.30525749
  PAW double counting   =     61010.78730108   -60402.89911097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13642151
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25809840 eV

  energy without entropy =    -1021.25809840  energy(sigma->0) =    -1021.25809840
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2941
    SETDIJ:  cpu time      3.7103: real time      3.7120
     EDDAV:  cpu time     26.6984: real time     26.7160
       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     30.7658: real time     30.8016

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.6704145E-06  (-0.1015696E-05)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2533196 magnetization      -0.0000406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.22801906
  -Hartree energ DENC   =    -10756.83482026
  -exchange      EXHF   =      2069.63453574
  -V(xc)+E(xc)   XCENC  =      1528.30527901
  PAW double counting   =     61010.79592694   -60402.90779137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13616808
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25809907 eV

  energy without entropy =    -1021.25809907  energy(sigma->0) =    -1021.25809907
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2938: real time      0.2939
    SETDIJ:  cpu time      3.6888: real time      3.6906
     EDDAV:  cpu time     25.4641: real time     25.4807
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.4478: real time     29.4663

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1765743E-06  (-0.3114490E-06)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2533196 magnetization      -0.0000406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.22801906
  -Hartree energ DENC   =    -10756.83492370
  -exchange      EXHF   =      2069.63445276
  -V(xc)+E(xc)   XCENC  =      1528.30526488
  PAW double counting   =     61010.80203268   -60402.91403681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13582799
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25809925 eV

  energy without entropy =    -1021.25809925  energy(sigma->0) =    -1021.25809925
  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 -73.5908       2 -73.5971       3 -73.6179       4 -73.6587       5 -73.6509
       6 -73.6467       7 -73.6632       8 -73.6452       9 -69.8335      10 -73.6483
      11 -73.7352      12 -73.7394      13 -73.6843      14 -73.6018      15 -73.5937
      16 -73.6522      17 -69.8339      18 -73.6425      19 -73.6558      20 -73.5305
      21 -73.5256      22 -73.6554      23 -73.6730      24 -73.7055      25 -73.6782
      26 -73.6125      27 -73.7332      28 -73.7352      29 -73.6803      30 -73.7138
      31 -73.6690      32 -73.6785      33 -61.2891      34 -61.1770      35 -61.3287
      36 -61.3032      37 -61.3755      38 -61.3090      39 -61.3266      40 -61.2536
      41 -61.2554      42 -61.3799      43 -61.2202      44 -61.1380      45 -61.2847
      46 -61.1787      47 -61.3271      48 -61.2472      49 -61.2558      50 -61.3031
      51 -61.2663      52 -61.2122      53 -61.2631      54 -61.1426      55 -61.2242
      56 -61.2180      57 -61.3229      58 -61.3759      59 -61.2164      60 -61.1334
      61 -61.2239      62 -61.2241      63 -61.1348      64 -61.2804      65 -61.1786
      66 -61.2129      67 -61.2380      68 -61.0221      69 -61.2341      70 -61.2772
      71 -61.1522      72 -61.1499      73 -61.2099      74 -61.3328      75 -61.2529
      76 -61.3032      77 -61.2882      78 -61.1732      79 -61.1525      80 -61.1514
      81 -61.2130      82 -61.4771      83 -61.2547      84 -61.4912      85 -61.3167
      86 -61.2064      87 -61.2069      88 -61.3040      89 -61.2105      90 -61.3264
      91 -61.2460      92 -61.2197      93 -61.2091      94 -61.2942      95 -61.2984



 E-fermi :   7.9389     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9605557792

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5294      1.00000
      2     -30.3877      1.00000
      3     -30.3863      1.00000
      4     -30.3784      1.00000
      5     -30.3752      1.00000
      6     -30.3727      1.00000
      7     -30.3417      1.00000
      8     -30.3174      1.00000
      9     -30.3151      1.00000
     10     -30.3114      1.00000
     11     -30.3096      1.00000
     12     -30.3011      1.00000
     13     -30.2988      1.00000
     14     -30.2851      1.00000
     15     -30.2815      1.00000
     16     -30.2774      1.00000
     17     -30.2713      1.00000
     18     -30.2634      1.00000
     19     -30.2615      1.00000
     20     -30.2566      1.00000
     21     -30.2512      1.00000
     22     -30.2263      1.00000
     23     -30.2189      1.00000
     24     -30.2110      1.00000
     25     -30.2078      1.00000
     26     -30.1920      1.00000
     27     -30.1892      1.00000
     28     -30.1847      1.00000
     29     -30.1780      1.00000
     30     -30.1644      1.00000
     31     -28.3535      1.00000
     32     -27.9268      1.00000
     33     -16.1040      1.00000
     34     -16.0428      1.00000
     35     -16.0388      1.00000
     36     -15.7737      1.00000
     37     -15.6942      1.00000
     38     -15.6844      1.00000
     39     -15.6781      1.00000
     40     -15.4105      1.00000
     41     -15.3099      1.00000
     42     -15.2999      1.00000
     43     -15.2815      1.00000
     44     -15.2750      1.00000
     45     -15.2542      1.00000
     46     -15.2468      1.00000
     47     -15.2385      1.00000
     48     -15.2128      1.00000
     49     -15.1806      1.00000
     50     -15.1756      1.00000
     51     -15.1641      1.00000
     52     -15.1613      1.00000
     53     -15.1546      1.00000
     54     -15.1461      1.00000
     55     -15.1407      1.00000
     56     -15.1404      1.00000
     57     -15.1371      1.00000
     58     -15.1323      1.00000
     59     -15.1150      1.00000
     60     -15.1041      1.00000
     61     -15.0999      1.00000
     62     -15.0958      1.00000
     63     -15.0755      1.00000
     64     -15.0165      1.00000
     65     -15.0103      1.00000
     66     -14.9253      1.00000
     67     -14.8964      1.00000
     68     -14.8730      1.00000
     69     -14.5862      1.00000
     70     -14.4436      1.00000
     71     -14.4408      1.00000
     72     -14.4312      1.00000
     73     -14.3777      1.00000
     74     -14.3443      1.00000
     75     -14.3439      1.00000
     76     -14.3196      1.00000
     77     -14.2692      1.00000
     78     -14.2622      1.00000
     79     -14.2569      1.00000
     80     -14.2290      1.00000
     81     -13.8388      1.00000
     82     -13.2829      1.00000
     83     -13.1840      1.00000
     84     -13.1720      1.00000
     85     -13.1565      1.00000
     86     -13.1548      1.00000
     87     -13.1177      1.00000
     88     -13.1148      1.00000
     89     -12.9952      1.00000
     90     -12.7782      1.00000
     91     -12.7743      1.00000
     92     -12.7635      1.00000
     93     -12.7374      1.00000
     94     -12.7351      1.00000
     95     -12.3351      1.00000
     96     -12.0672      1.00000
     97     -12.0639      1.00000
     98     -12.0399      1.00000
     99     -12.0377      1.00000
    100     -12.0366      1.00000
    101     -12.0333      1.00000
    102     -12.0016      1.00000
    103     -11.9806      1.00000
    104     -11.9674      1.00000
    105     -11.9501      1.00000
    106     -11.8966      1.00000
    107     -11.8763      1.00000
    108     -11.7093      1.00000
    109     -11.7003      1.00000
    110     -11.6969      1.00000
    111     -11.6886      1.00000
    112     -11.6772      1.00000
    113     -11.6717      1.00000
    114     -11.6627      1.00000
    115     -11.6611      1.00000
    116     -11.6608      1.00000
    117     -11.6467      1.00000
    118     -11.6376      1.00000
    119     -11.6248      1.00000
    120     -11.6227      1.00000
    121     -11.6142      1.00000
    122     -11.6129      1.00000
    123     -11.6062      1.00000
    124     -11.6030      1.00000
    125     -11.6008      1.00000
    126     -11.5934      1.00000
    127     -11.5923      1.00000
    128     -11.5910      1.00000
    129     -11.5895      1.00000
    130     -11.5882      1.00000
    131     -11.5813      1.00000
    132     -11.5653      1.00000
    133     -11.5619      1.00000
    134     -11.3990      1.00000
    135     -11.3841      1.00000
    136     -11.3472      1.00000
    137     -11.3257      1.00000
    138     -11.0429      1.00000
    139     -11.0008      1.00000
    140     -10.9328      1.00000
    141     -10.9300      1.00000
    142     -10.6864      1.00000
    143     -10.3810      1.00000
    144     -10.0777      1.00000
    145     -10.0745      1.00000
    146     -10.0518      1.00000
    147     -10.0283      1.00000
    148     -10.0150      1.00000
    149      -9.9828      1.00000
    150      -9.9613      1.00000
    151      -9.9376      1.00000
    152      -9.9351      1.00000
    153      -9.9121      1.00000
    154      -9.8480      1.00000
    155      -9.6485      1.00000
    156      -9.6081      1.00000
    157      -9.5716      1.00000
    158      -9.5625      1.00000
    159      -9.5583      1.00000
    160      -9.5177      1.00000
    161      -9.5082      1.00000
    162      -9.4989      1.00000
    163      -9.4967      1.00000
    164      -9.4440      1.00000
    165      -9.4341      1.00000
    166      -9.4283      1.00000
    167      -9.4219      1.00000
    168      -9.3710      1.00000
    169      -9.3680      1.00000
    170      -9.3519      1.00000
    171      -9.2923      1.00000
    172      -9.2899      1.00000
    173      -9.2779      1.00000
    174      -9.2514      1.00000
    175      -9.2418      1.00000
    176      -9.2308      1.00000
    177      -9.2116      1.00000
    178      -9.1621      1.00000
    179      -9.0222      1.00000
    180      -9.0206      1.00000
    181      -9.0103      1.00000
    182      -8.8717      1.00000
    183      -8.8697      1.00000
    184      -8.7894      1.00000
    185      -8.6083      1.00000
    186      -8.4305      1.00000
    187      -8.4097      1.00000
    188      -8.4087      1.00000
    189      -7.7809      1.00000
    190      -7.6760      1.00000
    191      -7.6678      1.00000
    192       0.2617      1.00000
    193       0.2630      1.00000
    194       0.2681      1.00000
    195       0.2696      1.00000
    196       0.2758      1.00000
    197       0.2870      1.00000
    198       1.1717      1.00000
    199       1.1882      1.00000
    200       1.1930      1.00000
    201       1.2019      1.00000
    202       1.2195      1.00000
    203       1.2510      1.00000
    204       1.2527      1.00000
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    206       1.2615      1.00000
    207       1.2629      1.00000
    208       1.2889      1.00000
    209       1.3236      1.00000
    210       1.3264      1.00000
    211       1.3329      1.00000
    212       1.3437      1.00000
    213       1.3452      1.00000
    214       1.3512      1.00000
    215       1.3587      1.00000
    216       1.3735      1.00000
    217       1.3760      1.00000
    218       1.3880      1.00000
    219       1.4042      1.00000
    220       1.4254      1.00000
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    222       1.4631      1.00000
    223       1.4685      1.00000
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    240       1.7270      1.00000
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    242       1.7437      1.00000
    243       1.7479      1.00000
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    333       3.7962      1.00000
    334       3.8038      1.00000
    335       3.8419      1.00000
    336       3.8472      1.00000
    337       3.8502      1.00000
    338       3.8730      1.00000
    339       3.8763      1.00000
    340       3.8808      1.00000
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    355       4.1055      1.00000
    356       4.1108      1.00000
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    358       4.3626      1.00000
    359       4.3946      1.00000
    360       4.4051      1.00000
    361       4.4064      1.00000
    362       4.4202      1.00000
    363       4.4426      1.00000
    364       4.4503      1.00000
    365       4.4638      1.00000
    366       4.4682      1.00000
    367       4.4703      1.00000
    368       4.4837      1.00000
    369       4.6442      1.00000
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    381       7.7119      1.00000
    382       8.4643      0.00000
    383       8.4665      0.00000
    384       8.4822      0.00000
    385       8.4943      0.00000
    386       8.5516      0.00000
    387       8.5645      0.00000
    388       8.5653      0.00000
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    390       8.5718      0.00000
    391       8.5872      0.00000
    392       8.6213      0.00000
    393       8.6296      0.00000
    394       8.6390      0.00000
    395       8.6424      0.00000
    396       8.6430      0.00000
    397       8.6488      0.00000
    398       8.6524      0.00000
    399       8.6528      0.00000
    400       8.6547      0.00000
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    414       8.7622      0.00000
    415       8.7692      0.00000
    416       8.7703      0.00000
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    419       8.7763      0.00000
    420       8.7771      0.00000
    421       8.7804      0.00000
    422       8.7832      0.00000
    423       8.7846      0.00000
    424       8.7868      0.00000
    425       8.7883      0.00000
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    428       8.7922      0.00000
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    450       8.9023      0.00000
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    452       8.9281      0.00000
    453       8.9364      0.00000
    454       8.9500      0.00000
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    462       8.9793      0.00000
    463       8.9813      0.00000
    464       8.9852      0.00000
 Fermi energy:         7.9388542156

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5294      1.00000
      2     -30.3877      1.00000
      3     -30.3863      1.00000
      4     -30.3784      1.00000
      5     -30.3752      1.00000
      6     -30.3727      1.00000
      7     -30.3416      1.00000
      8     -30.3173      1.00000
      9     -30.3152      1.00000
     10     -30.3113      1.00000
     11     -30.3096      1.00000
     12     -30.3011      1.00000
     13     -30.2988      1.00000
     14     -30.2851      1.00000
     15     -30.2815      1.00000
     16     -30.2775      1.00000
     17     -30.2707      1.00000
     18     -30.2636      1.00000
     19     -30.2620      1.00000
     20     -30.2566      1.00000
     21     -30.2511      1.00000
     22     -30.2263      1.00000
     23     -30.2189      1.00000
     24     -30.2110      1.00000
     25     -30.2077      1.00000
     26     -30.1919      1.00000
     27     -30.1891      1.00000
     28     -30.1848      1.00000
     29     -30.1783      1.00000
     30     -30.1640      1.00000
     31     -28.3551      1.00000
     32     -27.9256      1.00000
     33     -16.1040      1.00000
     34     -16.0428      1.00000
     35     -16.0388      1.00000
     36     -15.7737      1.00000
     37     -15.6942      1.00000
     38     -15.6844      1.00000
     39     -15.6780      1.00000
     40     -15.4105      1.00000
     41     -15.3100      1.00000
     42     -15.2999      1.00000
     43     -15.2815      1.00000
     44     -15.2751      1.00000
     45     -15.2541      1.00000
     46     -15.2470      1.00000
     47     -15.2385      1.00000
     48     -15.2127      1.00000
     49     -15.1807      1.00000
     50     -15.1756      1.00000
     51     -15.1641      1.00000
     52     -15.1613      1.00000
     53     -15.1546      1.00000
     54     -15.1461      1.00000
     55     -15.1406      1.00000
     56     -15.1405      1.00000
     57     -15.1370      1.00000
     58     -15.1323      1.00000
     59     -15.1150      1.00000
     60     -15.1041      1.00000
     61     -15.0995      1.00000
     62     -15.0959      1.00000
     63     -15.0756      1.00000
     64     -15.0165      1.00000
     65     -15.0103      1.00000
     66     -14.9246      1.00000
     67     -14.8972      1.00000
     68     -14.8731      1.00000
     69     -14.5862      1.00000
     70     -14.4436      1.00000
     71     -14.4409      1.00000
     72     -14.4312      1.00000
     73     -14.3777      1.00000
     74     -14.3443      1.00000
     75     -14.3438      1.00000
     76     -14.3194      1.00000
     77     -14.2689      1.00000
     78     -14.2627      1.00000
     79     -14.2570      1.00000
     80     -14.2288      1.00000
     81     -13.8389      1.00000
     82     -13.2829      1.00000
     83     -13.1840      1.00000
     84     -13.1720      1.00000
     85     -13.1564      1.00000
     86     -13.1549      1.00000
     87     -13.1177      1.00000
     88     -13.1148      1.00000
     89     -12.9952      1.00000
     90     -12.7782      1.00000
     91     -12.7742      1.00000
     92     -12.7636      1.00000
     93     -12.7374      1.00000
     94     -12.7351      1.00000
     95     -12.3351      1.00000
     96     -12.0672      1.00000
     97     -12.0639      1.00000
     98     -12.0398      1.00000
     99     -12.0388      1.00000
    100     -12.0358      1.00000
    101     -12.0332      1.00000
    102     -12.0016      1.00000
    103     -11.9808      1.00000
    104     -11.9675      1.00000
    105     -11.9500      1.00000
    106     -11.8965      1.00000
    107     -11.8764      1.00000
    108     -11.7093      1.00000
    109     -11.7003      1.00000
    110     -11.6970      1.00000
    111     -11.6884      1.00000
    112     -11.6771      1.00000
    113     -11.6717      1.00000
    114     -11.6631      1.00000
    115     -11.6609      1.00000
    116     -11.6606      1.00000
    117     -11.6466      1.00000
    118     -11.6376      1.00000
    119     -11.6248      1.00000
    120     -11.6227      1.00000
    121     -11.6143      1.00000
    122     -11.6129      1.00000
    123     -11.6062      1.00000
    124     -11.6030      1.00000
    125     -11.6006      1.00000
    126     -11.5934      1.00000
    127     -11.5920      1.00000
    128     -11.5911      1.00000
    129     -11.5897      1.00000
    130     -11.5882      1.00000
    131     -11.5813      1.00000
    132     -11.5652      1.00000
    133     -11.5619      1.00000
    134     -11.3989      1.00000
    135     -11.3843      1.00000
    136     -11.3480      1.00000
    137     -11.3250      1.00000
    138     -11.0427      1.00000
    139     -11.0002      1.00000
    140     -10.9336      1.00000
    141     -10.9299      1.00000
    142     -10.6861      1.00000
    143     -10.3815      1.00000
    144     -10.0777      1.00000
    145     -10.0745      1.00000
    146     -10.0517      1.00000
    147     -10.0283      1.00000
    148     -10.0152      1.00000
    149      -9.9831      1.00000
    150      -9.9627      1.00000
    151      -9.9376      1.00000
    152      -9.9356      1.00000
    153      -9.9100      1.00000
    154      -9.8480      1.00000
    155      -9.6478      1.00000
    156      -9.6083      1.00000
    157      -9.5716      1.00000
    158      -9.5627      1.00000
    159      -9.5588      1.00000
    160      -9.5175      1.00000
    161      -9.5082      1.00000
    162      -9.4989      1.00000
    163      -9.4967      1.00000
    164      -9.4434      1.00000
    165      -9.4345      1.00000
    166      -9.4283      1.00000
    167      -9.4226      1.00000
    168      -9.3709      1.00000
    169      -9.3678      1.00000
    170      -9.3519      1.00000
    171      -9.2925      1.00000
    172      -9.2898      1.00000
    173      -9.2781      1.00000
    174      -9.2529      1.00000
    175      -9.2420      1.00000
    176      -9.2290      1.00000
    177      -9.2120      1.00000
    178      -9.1620      1.00000
    179      -9.0240      1.00000
    180      -9.0171      1.00000
    181      -9.0133      1.00000
    182      -8.8744      1.00000
    183      -8.8690      1.00000
    184      -8.7852      1.00000
    185      -8.6098      1.00000
    186      -8.4304      1.00000
    187      -8.4093      1.00000
    188      -8.4080      1.00000
    189      -7.7810      1.00000
    190      -7.6758      1.00000
    191      -7.6678      1.00000
    192       0.2617      1.00000
    193       0.2630      1.00000
    194       0.2681      1.00000
    195       0.2696      1.00000
    196       0.2757      1.00000
    197       0.2870      1.00000
    198       1.1717      1.00000
    199       1.1886      1.00000
    200       1.1926      1.00000
    201       1.2022      1.00000
    202       1.2193      1.00000
    203       1.2510      1.00000
    204       1.2527      1.00000
    205       1.2571      1.00000
    206       1.2614      1.00000
    207       1.2629      1.00000
    208       1.2889      1.00000
    209       1.3236      1.00000
    210       1.3264      1.00000
    211       1.3328      1.00000
    212       1.3436      1.00000
    213       1.3450      1.00000
    214       1.3513      1.00000
    215       1.3588      1.00000
    216       1.3735      1.00000
    217       1.3760      1.00000
    218       1.3880      1.00000
    219       1.4041      1.00000
    220       1.4254      1.00000
    221       1.4612      1.00000
    222       1.4637      1.00000
    223       1.4680      1.00000
    224       1.5878      1.00000
    225       1.5938      1.00000
    226       1.6030      1.00000
    227       1.6289      1.00000
    228       1.6329      1.00000
    229       1.6391      1.00000
    230       1.6403      1.00000
    231       1.6471      1.00000
    232       1.6756      1.00000
    233       1.6777      1.00000
    234       1.6818      1.00000
    235       1.6847      1.00000
    236       1.6951      1.00000
    237       1.6969      1.00000
    238       1.7201      1.00000
    239       1.7230      1.00000
    240       1.7268      1.00000
    241       1.7290      1.00000
    242       1.7437      1.00000
    243       1.7479      1.00000
    244       1.7938      1.00000
    245       1.8148      1.00000
    246       1.8197      1.00000
    247       1.8614      1.00000
    248       1.8716      1.00000
    249       1.8989      1.00000
    250       1.9135      1.00000
    251       1.9823      1.00000
    252       1.9863      1.00000
    253       2.0124      1.00000
    254       2.0160      1.00000
    255       2.0297      1.00000
    256       2.0398      1.00000
    257       2.0973      1.00000
    258       2.1066      1.00000
    259       2.1304      1.00000
    260       2.1505      1.00000
    261       2.1876      1.00000
    262       2.1910      1.00000
    263       2.2424      1.00000
    264       2.2510      1.00000
    265       2.2541      1.00000
    266       2.4907      1.00000
    267       2.4994      1.00000
    268       2.5067      1.00000
    269       2.5121      1.00000
    270       2.5161      1.00000
    271       2.5206      1.00000
    272       2.5415      1.00000
    273       2.5507      1.00000
    274       2.5662      1.00000
    275       2.6661      1.00000
    276       2.6861      1.00000
    277       2.6977      1.00000
    278       2.8867      1.00000
    279       2.9653      1.00000
    280       2.9739      1.00000
    281       2.9798      1.00000
    282       3.0050      1.00000
    283       3.0185      1.00000
    284       3.0358      1.00000
    285       3.0453      1.00000
    286       3.0749      1.00000
    287       3.0866      1.00000
    288       3.1159      1.00000
    289       3.1349      1.00000
    290       3.1355      1.00000
    291       3.1631      1.00000
    292       3.1835      1.00000
    293       3.1974      1.00000
    294       3.2029      1.00000
    295       3.2199      1.00000
    296       3.2378      1.00000
    297       3.2408      1.00000
    298       3.2733      1.00000
    299       3.2798      1.00000
    300       3.2834      1.00000
    301       3.3013      1.00000
    302       3.3083      1.00000
    303       3.3107      1.00000
    304       3.3240      1.00000
    305       3.3296      1.00000
    306       3.3335      1.00000
    307       3.3402      1.00000
    308       3.3633      1.00000
    309       3.3658      1.00000
    310       3.3807      1.00000
    311       3.3813      1.00000
    312       3.3920      1.00000
    313       3.4479      1.00000
    314       3.4509      1.00000
    315       3.4611      1.00000
    316       3.4622      1.00000
    317       3.4730      1.00000
    318       3.5219      1.00000
    319       3.5243      1.00000
    320       3.5344      1.00000
    321       3.5528      1.00000
    322       3.5804      1.00000
    323       3.6031      1.00000
    324       3.6122      1.00000
    325       3.6246      1.00000
    326       3.6293      1.00000
    327       3.6705      1.00000
    328       3.7146      1.00000
    329       3.7244      1.00000
    330       3.7376      1.00000
    331       3.7509      1.00000
    332       3.7926      1.00000
    333       3.7962      1.00000
    334       3.8038      1.00000
    335       3.8414      1.00000
    336       3.8475      1.00000
    337       3.8504      1.00000
    338       3.8727      1.00000
    339       3.8767      1.00000
    340       3.8806      1.00000
    341       3.8842      1.00000
    342       3.9058      1.00000
    343       3.9072      1.00000
    344       3.9090      1.00000
    345       3.9109      1.00000
    346       3.9152      1.00000
    347       3.9348      1.00000
    348       3.9461      1.00000
    349       3.9488      1.00000
    350       3.9827      1.00000
    351       4.0012      1.00000
    352       4.0066      1.00000
    353       4.0158      1.00000
    354       4.0960      1.00000
    355       4.1052      1.00000
    356       4.1111      1.00000
    357       4.3192      1.00000
    358       4.3627      1.00000
    359       4.3945      1.00000
    360       4.4048      1.00000
    361       4.4067      1.00000
    362       4.4202      1.00000
    363       4.4426      1.00000
    364       4.4500      1.00000
    365       4.4642      1.00000
    366       4.4685      1.00000
    367       4.4699      1.00000
    368       4.4837      1.00000
    369       4.6442      1.00000
    370       4.6467      1.00000
    371       4.6531      1.00000
    372       4.7079      1.00000
    373       4.7269      1.00000
    374       4.7287      1.00000
    375       4.7299      1.00000
    376       4.7429      1.00000
    377       4.7629      1.00000
    378       4.7765      1.00000
    379       4.7796      1.00000
    380       4.7907      1.00000
    381       7.7080      1.00000
    382       8.4643      0.00000
    383       8.4666      0.00000
    384       8.4822      0.00000
    385       8.4942      0.00000
    386       8.5516      0.00000
    387       8.5647      0.00000
    388       8.5656      0.00000
    389       8.5709      0.00000
    390       8.5715      0.00000
    391       8.5872      0.00000
    392       8.6214      0.00000
    393       8.6299      0.00000
    394       8.6390      0.00000
    395       8.6426      0.00000
    396       8.6431      0.00000
    397       8.6484      0.00000
    398       8.6525      0.00000
    399       8.6532      0.00000
    400       8.6546      0.00000
    401       8.6553      0.00000
    402       8.6597      0.00000
    403       8.6749      0.00000
    404       8.6771      0.00000
    405       8.6808      0.00000
    406       8.6834      0.00000
    407       8.6959      0.00000
    408       8.7031      0.00000
    409       8.7115      0.00000
    410       8.7150      0.00000
    411       8.7379      0.00000
    412       8.7452      0.00000
    413       8.7543      0.00000
    414       8.7623      0.00000
    415       8.7692      0.00000
    416       8.7705      0.00000
    417       8.7715      0.00000
    418       8.7737      0.00000
    419       8.7762      0.00000
    420       8.7772      0.00000
    421       8.7805      0.00000
    422       8.7831      0.00000
    423       8.7848      0.00000
    424       8.7867      0.00000
    425       8.7882      0.00000
    426       8.7892      0.00000
    427       8.7914      0.00000
    428       8.7922      0.00000
    429       8.7949      0.00000
    430       8.8026      0.00000
    431       8.8085      0.00000
    432       8.8132      0.00000
    433       8.8194      0.00000
    434       8.8220      0.00000
    435       8.8248      0.00000
    436       8.8314      0.00000
    437       8.8391      0.00000
    438       8.8436      0.00000
    439       8.8556      0.00000
    440       8.8566      0.00000
    441       8.8653      0.00000
    442       8.8665      0.00000
    443       8.8732      0.00000
    444       8.8782      0.00000
    445       8.8799      0.00000
    446       8.8856      0.00000
    447       8.8864      0.00000
    448       8.8872      0.00000
    449       8.8958      0.00000
    450       8.9023      0.00000
    451       8.9041      0.00000
    452       8.9281      0.00000
    453       8.9366      0.00000
    454       8.9500      0.00000
    455       8.9515      0.00000
    456       8.9609      0.00000
    457       8.9634      0.00000
    458       8.9649      0.00000
    459       8.9721      0.00000
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    464       8.9854      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
 21.748 -16.322  -0.009  -0.010   0.011   0.006   0.006  -0.007
-16.322   8.069   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.582   0.004  -0.002  -5.312  -0.003   0.002
 -0.010   0.005   0.004  10.582  -0.001  -0.003  -5.312   0.002
  0.011  -0.005  -0.002  -0.001  10.583   0.002   0.002  -5.314
  0.006  -0.003  -5.312  -0.003   0.002  14.045   0.002  -0.002
  0.006  -0.004  -0.003  -5.312   0.002   0.002  14.045  -0.002
 -0.007   0.004   0.002   0.002  -5.314  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.002   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -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
 21.744 -16.318  -0.009  -0.010   0.011   0.006   0.006  -0.008
-16.318   8.066   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.579   0.003  -0.002  -5.310  -0.002   0.002
 -0.010   0.005   0.003  10.579  -0.001  -0.002  -5.310   0.002
  0.011  -0.005  -0.002  -0.001  10.578   0.002   0.002  -5.311
  0.006  -0.003  -5.310  -0.002   0.002  14.043   0.002  -0.002
  0.006  -0.004  -0.002  -5.310   0.002   0.002  14.043  -0.002
 -0.008   0.004   0.002   0.002  -5.311  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.001   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.001   0.005   0.005  -0.000  -0.003  -0.003   0.000
 -0.000   0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.007  -0.008   0.010   0.002   0.003  -0.003  -0.012   0.026  -0.002  -0.007   0.006  -0.002   0.006  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.000   0.000   0.005  -0.002   0.002  -0.000  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060   0.000  -0.000  -0.082   0.000  -0.000  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000   0.000   2.061   0.000   0.000  -0.083  -0.007  -0.000  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.000   0.000   0.018   0.001  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.003  -0.000  -0.082   0.000   0.001   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.019   0.003   0.000   0.000   0.004  -0.001   0.001   0.000  -0.000
  0.000  -0.012   0.005  -0.000  -0.007  -0.003   0.000   0.003   0.769  -0.004   0.002   0.033  -0.002   0.151  -0.001   0.000
  0.000   0.026  -0.002  -0.003  -0.000   0.002   0.002   0.000  -0.004   0.763  -0.006  -0.010   0.006  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.002  -0.006   0.265  -0.002  -0.002   0.000  -0.001   0.047
  0.000  -0.007  -0.000   0.006  -0.008   0.000  -0.003   0.004   0.033  -0.010  -0.002   0.770  -0.003   0.007  -0.002  -0.000
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.151  -0.001   0.000   0.007  -0.000   0.031  -0.000   0.000
  0.001   0.006   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.002   0.001  -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   0.047  -0.000  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.007  -0.002  -0.000   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.069   0.262   0.016  -0.009  -0.165  -0.014   0.005   0.042  -0.054   0.023  -0.002  -0.039   0.008  -0.011   0.004
  0.001  -0.000  -0.001  -0.006   0.024   0.001   0.006  -0.029  -0.088   0.100   0.001  -0.085  -0.004  -0.018   0.021   0.000
 -0.003  -0.012   0.186  -0.009   0.002  -0.123  -0.003   0.001   0.027  -0.001  -0.013   0.001  -0.005   0.005   0.001  -0.002
 -0.001   0.063  -0.011  -0.318   0.002   0.015   0.205  -0.001   0.000   0.040  -0.024  -0.048   0.031   0.000   0.007  -0.004
 -0.000   0.040   0.002  -0.010   0.183   0.001   0.004  -0.124  -0.009   0.001   0.032  -0.013   0.004  -0.001   0.000   0.006
  0.006  -0.039   0.014   0.015  -0.008  -0.004  -0.005   0.002  -0.003  -0.031   0.006   0.010  -0.033  -0.001  -0.007   0.001
 -0.001  -0.043   0.007  -0.002  -0.233  -0.003   0.000   0.158   0.012  -0.003   0.007   0.009   0.023   0.002  -0.001   0.001
 -0.005   0.078  -0.330  -0.021   0.012   0.188   0.015  -0.006  -0.049   0.061  -0.026   0.001   0.045  -0.009   0.012  -0.005
 -0.001  -0.000   0.003   0.009  -0.033  -0.002  -0.007   0.033   0.097  -0.111  -0.000   0.095   0.003   0.020  -0.022  -0.000
  0.003   0.015  -0.237   0.009  -0.002   0.140   0.003  -0.001  -0.032   0.002   0.015  -0.001   0.006  -0.006  -0.001   0.002
  0.002  -0.072   0.016   0.402  -0.003  -0.017  -0.233   0.001   0.001  -0.047   0.029   0.055  -0.035   0.000  -0.008   0.005
  0.001  -0.046  -0.001   0.012  -0.233  -0.001  -0.004   0.141   0.012  -0.002  -0.035   0.015  -0.005   0.001  -0.000  -0.006
 -0.006   0.042  -0.016  -0.017   0.009   0.005   0.005  -0.003   0.002   0.034  -0.007  -0.011   0.038   0.001   0.007  -0.001
  0.000   0.049  -0.009   0.002   0.297   0.004  -0.000  -0.180  -0.015   0.003  -0.009  -0.012  -0.025  -0.003   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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -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   0.001  -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   0.948   0.786   9.613
    2        2.032   5.847   0.947   0.786   9.612
    3        2.032   5.846   0.945   0.784   9.608
    4        2.031   5.846   0.941   0.780   9.598
    5        2.030   5.845   0.935   0.776   9.586
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.941   0.779   9.597
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.738   1.177   9.802
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.930   0.774   9.577
   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   0.947   0.786   9.612
   15        2.032   5.847   0.948   0.786   9.613
   16        2.031   5.845   0.938   0.779   9.592
   17        2.073   5.814   0.737   1.178   9.801
   18        2.031   5.845   0.939   0.779   9.594
   19        2.032   5.847   0.951   0.785   9.616
   20        2.042   5.840   1.023   0.813   9.717
   21        2.042   5.840   1.025   0.813   9.719
   22        2.032   5.847   0.951   0.785   9.616
   23        2.032   5.847   0.949   0.783   9.611
   24        2.031   5.844   0.939   0.780   9.593
   25        2.032   5.847   0.949   0.784   9.611
   26        2.032   5.847   0.946   0.785   9.609
   27        2.030   5.844   0.930   0.774   9.578
   28        2.030   5.844   0.930   0.774   9.577
   29        2.032   5.847   0.948   0.783   9.611
   30        2.031   5.844   0.938   0.780   9.592
   31        2.032   5.847   0.950   0.784   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   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.086
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.087
   40        1.576   3.504   0.000   0.000   5.081
   41        1.576   3.505   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.513   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.086
   48        1.576   3.504   0.000   0.000   5.080
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.079
   51        1.577   3.506   0.000   0.000   5.082
   52        1.576   3.503   0.000   0.000   5.079
   53        1.577   3.505   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   3.507   0.000   0.000   5.083
   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.083
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.506   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.085
   68        1.575   3.508   0.000   0.000   5.084
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.507   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.072
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.506   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.579   3.522   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   87        1.576   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.576   3.505   0.000   0.000   5.081
   90        1.577   3.508   0.000   0.000   5.086
   91        1.577   3.503   0.000   0.000   5.079
   92        1.577   3.505   0.000   0.000   5.082
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.884  25.840 628.121



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.011   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.883   0.891
   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  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.891
   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   0.000
   21        0.000  -0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000  -0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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     55.4844: real time     55.5187
    FORNL :  cpu time      0.6468: real time      0.6468
    STRESS:  cpu time      1.9514: real time      1.9532
    FORCOR:  cpu time      0.2726: real time      0.2726
    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  -18354.66053-18356.12415-18363.84398    12.00558     1.44096    -0.35931
  Hartree  3586.56106  3585.62032  3584.65524    -3.49693     0.43386    -0.25127
  E(xc)   -2770.20189 -2770.20495 -2770.21797     0.13384     0.00405     0.00030
  Local   -1465.46702 -1463.09519 -1453.78978    -6.53844    -1.80690     0.60438
  n-local   724.67299   724.88092   724.85592    -1.59065    -0.13255    -0.09115
  augment  -572.53351  -572.52876  -572.90890    -1.56714    -0.01399    -0.00734
  Kinetic 15511.35543 15511.36826 15510.46823     1.45321     0.08067    -0.01097
  Fock     -982.48635  -982.48861  -981.60902     1.79462    -0.06501    -0.00560
  -------------------------------------------------------------------------------------
  Total      37.41228    37.59995    37.78183     2.19410    -0.05892    -0.12096
  in kB      48.50209    48.74539    48.98119     2.84448    -0.07639    -0.15681
  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
 -----------------------------------------------------------------------------------------------
   -.949E+00 -.188E+02 -.177E+02   0.517E+00 0.192E+02 0.181E+02   0.330E+00 -.288E+00 -.304E+00   0.391E-03 0.354E-03 -.124E-03
   0.191E+02 0.979E+00 -.168E+02   -.195E+02 -.536E+00 0.172E+02   0.254E+00 -.354E+00 -.327E+00   -.165E-03 0.838E-03 -.364E-03
   0.189E+02 -.183E+02 -.138E+01   -.192E+02 0.187E+02 0.166E+01   0.244E+00 -.283E+00 -.221E+00   0.633E-03 0.115E-03 -.519E-03
   -.404E+01 -.476E+01 -.309E+01   0.405E+01 0.474E+01 0.330E+01   -.600E-02 0.571E-02 -.152E+00   -.301E-03 0.135E-02 -.249E-03
   -.383E+02 -.379E+02 -.414E+02   0.381E+02 0.377E+02 0.419E+02   0.155E+00 0.134E+00 -.350E+00   0.142E-03 0.558E-03 0.772E-03
   0.379E+02 0.392E+02 -.409E+02   -.377E+02 -.389E+02 0.414E+02   -.136E+00 -.184E+00 -.372E+00   0.443E-03 -.123E-02 0.602E-03
   0.449E+01 0.506E+01 -.287E+01   -.449E+01 -.502E+01 0.309E+01   -.189E-02 -.362E-01 -.169E+00   -.549E-03 -.809E-03 -.325E-03
   -.426E+02 -.428E+02 -.397E+02   0.422E+02 0.425E+02 0.388E+02   0.259E+00 0.183E+00 0.722E+00   0.611E-04 0.118E-02 0.117E-03
   0.114E+03 -.115E+03 -.116E+03   -.115E+03 0.115E+03 0.116E+03   -.189E+00 0.216E+00 0.304E+00   0.294E-03 0.416E-04 0.542E-03
   0.423E+02 0.428E+02 -.392E+02   -.421E+02 -.424E+02 0.383E+02   -.158E+00 -.282E+00 0.715E+00   0.364E-03 -.101E-02 -.557E-04
   0.376E+02 -.454E+02 0.391E+02   -.369E+02 0.451E+02 -.389E+02   -.557E+00 0.248E+00 -.925E-01   0.300E-03 -.344E-03 -.282E-03
   0.451E+02 -.368E+02 0.389E+02   -.448E+02 0.361E+02 -.388E+02   -.231E+00 0.531E+00 -.805E-01   0.752E-03 0.435E-03 -.782E-03
   0.573E+01 -.546E+01 0.734E+01   -.573E+01 0.545E+01 -.711E+01   0.227E-02 -.848E-02 -.173E+00   -.265E-03 0.783E-03 0.247E-04
   -.187E+02 -.154E+00 -.180E+02   0.190E+02 -.267E+00 0.184E+02   -.257E+00 0.316E+00 -.306E+00   -.699E-03 -.275E-03 -.111E-04
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 -----------------------------------------------------------------------------------------------
   -.228E+00 0.105E+01 0.511E+01   -.522E-12 0.245E-12 -.742E-13   0.237E+00 -.157E+01 -.294E+01   -.124E-02 0.223E-03 0.152E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36600      0.03058     -0.01397        -0.001704      0.000995      0.006604
      8.06125      2.72757     -0.01509        -0.014989     -0.012450      0.007786
      8.06020      0.03117      2.67634         0.017392     -0.021064     -0.010500
      0.00788      0.03668     10.73092        -0.000062     -0.007650      0.013464
      2.68793      2.71511     -0.01749        -0.001375     -0.025045      0.004971
      5.37724      5.40402     -0.01484         0.009818      0.011606     -0.007002
      8.05691      8.08596      0.00152        -0.003815      0.003008      0.003313
      2.68447      0.03661      2.66543         0.006290      0.005840     -0.009053
      5.43130      2.65945      2.59277         0.004723      0.010705     -0.011611
      8.05350      5.40694      2.66502         0.002880      0.001336      0.009115
      5.37439      0.04278      5.35401        -0.014011     -0.004892      0.012117
      8.04793      2.71984      5.35278         0.008306      0.006067      0.002059
      8.05045      0.04550      8.04318        -0.002164     -0.024586      0.000832
      0.00413      5.39588     -0.01310         0.000316     -0.003129      0.018028
      2.69812      8.08795     -0.01190         0.007305      0.006469      0.022234
      0.01111      2.71085      2.66375        -0.004817     -0.004158     -0.002160
      2.63330      5.45864      2.59493         0.006824      0.013647     -0.005416
      5.37972      8.08111      2.66779         0.004031      0.003248     -0.013430
     -0.01251      0.01582      5.35245        -0.000821     -0.014839      0.004795
      2.58771      2.61280      5.43300         0.001681     -0.007681      0.021362
      5.47916      5.50736      5.43740        -0.011174     -0.001771     -0.017444
      8.07764      8.10466      5.35456         0.000088      0.019503     -0.011021
      2.69155      0.01366      8.06030        -0.000653      0.010872     -0.006664
      5.37791      2.71407      8.02009         0.004456     -0.013217      0.001181
      8.07725      5.40428      8.05973        -0.009613     -0.003993     -0.002438
      0.00361      8.08801      2.67928        -0.002191      0.006135     -0.011266
      0.01646      5.40070      5.35492        -0.012118      0.003304      0.001154
      2.68947      8.07470      5.35748         0.009948      0.011528      0.003357
     -0.01220      2.72161      8.05866         0.017864     -0.017744     -0.015179
      2.68545      5.40557      8.02417        -0.001513      0.006939     -0.007083
      5.37339      8.10364      8.06189        -0.005500      0.013476     -0.000255
      0.01328      8.08054      8.04526        -0.011471      0.013035     -0.003271
      9.39556      4.05218      4.01758         0.009888     -0.001503      0.001701
      1.30147      6.79332      4.04837         0.004270     -0.000548      0.001830
      1.32992      4.02835      6.73066         0.004243      0.014393      0.002678
      6.75964      6.78538      4.03672        -0.010687      0.008241      0.000953
      9.39922      9.41964      4.01740        -0.011596     -0.001675      0.011687
      1.31200      1.33385      4.03458        -0.004442      0.012948     -0.004553
      6.73862      4.09544      6.73091         0.005090     -0.003803      0.022207
      9.42227      6.74100      6.69996        -0.004292      0.004258     -0.000790
      1.34993      9.39662      6.70087         0.003214      0.000582     -0.004238
      9.39898      4.06478      9.37956         0.003605      0.003212      0.007548
      1.35726      6.73657      9.35225         0.006175     -0.015547     -0.002448
      1.28523      4.02272      1.27491        -0.014364      0.008397      0.010136
      4.03293      9.42185      4.02232        -0.004684     -0.001524     -0.001956
      6.76600      1.32721      4.04261         0.001926      0.004947      0.002210
      4.05956      6.76183      6.73891        -0.007013     -0.003680     -0.009660
      6.71130      9.45743      6.69682         0.008889      0.007667      0.005718
      9.37003      1.38153      6.69712         0.000001      0.014546      0.003035
      4.03214      4.05196      9.27344        -0.011462      0.015451     -0.017570
      6.71914      6.74513      9.39621         0.016085     -0.001441     -0.008434
      9.39739      9.43201      9.37945         0.002557     -0.006374      0.010257
      1.34702      1.37268      9.39438        -0.016333     -0.014613     -0.015293
      6.78040      4.09627      1.27626         0.004445      0.012309     -0.001509
      9.37762      6.73598      1.33964         0.012616     -0.010886     -0.011167
      1.35164      9.44840      1.33718        -0.003498     -0.009282     -0.004614
      4.00330      1.35066      6.73062         0.003459      0.011129      0.002460
      4.03253      9.41838      9.38511        -0.006387      0.003110     -0.001486
      6.70595      1.38288      9.34644         0.004570      0.007659     -0.003386
      4.07123      6.80928      1.28052        -0.004199      0.005227     -0.001213
      6.71114      9.40545      1.33696         0.001666     -0.011325      0.011192
      9.41700      1.37662      1.33667         0.001429     -0.003999     -0.000681
      3.99416      1.31078      1.27638        -0.005808      0.003614     -0.004163
      6.75842      1.33377      1.27968        -0.002539     -0.004318      0.012925
      9.39837      4.05499      1.34075         0.010022     -0.000527     -0.002790
      9.40050      1.37354      4.01793        -0.004001      0.007850      0.001655
      1.35099      1.37950      1.35015        -0.018190     -0.013439      0.001824
      4.03325      4.06039      1.29218        -0.006385      0.005386     -0.002008
      6.71333      6.73989      1.35144         0.011598     -0.005803     -0.001121
      9.39846      9.42083      1.33200        -0.004463      0.003654      0.004787
      3.98116      1.48799      4.05639        -0.001380      0.011741      0.006172
      6.60001      4.11574      4.05732         0.003573     -0.001449     -0.002365
      9.39930      6.73150      4.02157         0.000561     -0.002987     -0.005739
      6.68808      1.40847      6.68393         0.012167     -0.005232      0.011793
      9.40042      4.06288      6.69677        -0.004106     -0.016852      0.009312
      9.39559      1.38187      9.38274         0.004482     -0.010069     -0.009774
      1.30563      6.78809      1.28730        -0.004298     -0.000344     -0.009556
      4.03154      9.42435      1.34459         0.005625     -0.004998      0.003874
      1.46170      4.00635      4.05627        -0.001731     -0.004623     -0.013631
      4.08625      6.62855      4.06199         0.001116      0.003384     -0.006404
      6.71110      9.42268      4.01869         0.001721      0.016509     -0.001305
      1.31518      1.34048      6.72336         0.006630      0.013622     -0.006680
      4.03494      4.05638      6.41810        -0.002433      0.012319     -0.009248
      6.74688      6.78471      6.72695         0.014697     -0.005365     -0.003745
      9.39812      9.42868      6.70016        -0.005508     -0.013726      0.001635
      4.03496      1.37315      9.36872         0.004849      0.004994     -0.006511
      6.71162      4.05589      9.36671         0.006331      0.007210      0.011855
      9.40304      6.74882      9.38488        -0.003886     -0.008700      0.007446
      1.35373      9.42489      4.01970         0.002016     -0.006724      0.004769
      1.36857      6.71629      6.69011         0.016047     -0.007217      0.017401
      4.03191      9.42016      6.70285        -0.004272      0.003243     -0.010278
      1.35352      4.06306      9.36858        -0.013729      0.004852     -0.005094
      4.03091      6.73265      9.37465        -0.011932     -0.005721     -0.010008
      6.71629      9.42823      9.38298         0.002593     -0.003192      0.000618
      1.34868      9.42187      9.38377        -0.008472     -0.010461      0.011165
 -----------------------------------------------------------------------------------
    total drift:                                0.066060     -0.646653      0.006257


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25809925 eV

  energy  without entropy=    -1021.25809925  energy(sigma->0) =    -1021.25809925

 d Force = 0.1436435E-04[ 0.316E-05, 0.256E-04]  d Energy = 0.1851207E-04-0.415E-05
 d Force =-0.4288206E-01[-0.431E-01,-0.426E-01]  d Ewald  =-0.4288239E-01 0.330E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9820: real time      3.9838


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0275: real time      0.0934
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64491.38 KBytes
  max/ min on nodes  :       4803.25       3673.56

    ORTHCH:  cpu time      0.2121: real time      0.2121
     LOOP+:  cpu time    251.8514: real time    252.1553


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2663: real time      0.2663
    SETDIJ:  cpu time      3.7043: real time      3.7065
     EDDAV:  cpu time     25.8725: real time     25.8915
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0791: real time      0.0792
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.9244: real time     29.9457

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1214122E-01  (-0.7561987E-01)
 number of electron     762.0000038 magnetization       0.0000000
 augmentation part      -16.2534151 magnetization      -0.0003300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.62361775
  -Hartree energ DENC   =    -10757.39888459
  -exchange      EXHF   =      2069.63360762
  -V(xc)+E(xc)   XCENC  =      1528.30651011
  PAW double counting   =     61010.80755432   -60402.91962652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16445903
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24595785 eV

  energy without entropy =    -1021.24595785  energy(sigma->0) =    -1021.24595785
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2949
    SETDIJ:  cpu time      3.7039: real time      3.7060
     EDDAV:  cpu time     27.3773: real time     27.3975
       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     31.4387: real time     31.4774

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.1207069E-01  (-0.5462470E-02)
 number of electron     762.0000038 magnetization       0.0000000
 augmentation part      -16.2530768 magnetization      -0.0002743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.62361775
  -Hartree energ DENC   =    -10757.36033257
  -exchange      EXHF   =      2069.63146475
  -V(xc)+E(xc)   XCENC  =      1528.30548006
  PAW double counting   =     61011.17868338   -60403.29063512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.21202930
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25802854 eV

  energy without entropy =    -1021.25802854  energy(sigma->0) =    -1021.25802854
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2773: real time      0.2943
    SETDIJ:  cpu time      3.7017: real time      3.7040
     EDDAV:  cpu time     27.8259: real time     27.8466
       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     31.8834: real time     31.9234

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.8750814E-03  (-0.4925482E-03)
 number of electron     762.0000039 magnetization       0.0000000
 augmentation part      -16.2534073 magnetization      -0.0001684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.62361775
  -Hartree energ DENC   =    -10757.37731703
  -exchange      EXHF   =      2069.63690933
  -V(xc)+E(xc)   XCENC  =      1528.30634284
  PAW double counting   =     61011.31712383   -60403.42929856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.20200429
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25890362 eV

  energy without entropy =    -1021.25890362  energy(sigma->0) =    -1021.25890362
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2948
    SETDIJ:  cpu time      3.7026: real time      3.7047
     EDDAV:  cpu time     28.1825: real time     28.2023
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0771: real time      0.0772
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2467: real time     32.2811

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) : 0.4060321E-04  (-0.1067058E-03)
 number of electron     762.0000039 magnetization       0.0000000
 augmentation part      -16.2533391 magnetization      -0.0000638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.62361775
  -Hartree energ DENC   =    -10757.39480099
  -exchange      EXHF   =      2069.63987403
  -V(xc)+E(xc)   XCENC  =      1528.30750890
  PAW double counting   =     61011.37775828   -60403.48944976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.18909375
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25886302 eV

  energy without entropy =    -1021.25886302  energy(sigma->0) =    -1021.25886302
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2824: real time      0.2986
    SETDIJ:  cpu time      3.7036: real time      3.7050
     EDDAV:  cpu time     27.9177: real time     27.9388
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9830: real time     32.0217

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1638367E-04  (-0.4315950E-04)
 number of electron     762.0000039 magnetization       0.0000000
 augmentation part      -16.2530698 magnetization      -0.0000371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.62361775
  -Hartree energ DENC   =    -10757.39695636
  -exchange      EXHF   =      2069.63831367
  -V(xc)+E(xc)   XCENC  =      1528.30760863
  PAW double counting   =     61011.42371636   -60403.53565695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.18524501
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25887940 eV

  energy without entropy =    -1021.25887940  energy(sigma->0) =    -1021.25887940
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2942: real time      0.2949
    SETDIJ:  cpu time      3.7026: real time      3.7040
     EDDAV:  cpu time     28.2124: real time     28.2331
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0761: real time      0.0761
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2873: real time     32.3101

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.5142459E-05  (-0.1595710E-04)
 number of electron     762.0000039 magnetization       0.0000000
 augmentation part      -16.2530115 magnetization      -0.0000240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.62361775
  -Hartree energ DENC   =    -10757.39880793
  -exchange      EXHF   =      2069.63844024
  -V(xc)+E(xc)   XCENC  =      1528.30762844
  PAW double counting   =     61011.45857490   -60403.57151039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.18255006
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25888455 eV

  energy without entropy =    -1021.25888455  energy(sigma->0) =    -1021.25888455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2941
    SETDIJ:  cpu time      3.7111: real time      3.7133
     EDDAV:  cpu time     28.0757: real time     28.0949
       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     32.1451: real time     32.1813

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.4489621E-05  (-0.6037698E-05)
 number of electron     762.0000039 magnetization       0.0000000
 augmentation part      -16.2529714 magnetization      -0.0000328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.62361775
  -Hartree energ DENC   =    -10757.40337788
  -exchange      EXHF   =      2069.63940808
  -V(xc)+E(xc)   XCENC  =      1528.30779783
  PAW double counting   =     61011.47598955   -60403.58958649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17846038
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25888904 eV

  energy without entropy =    -1021.25888904  energy(sigma->0) =    -1021.25888904
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2770: real time      0.2941
    SETDIJ:  cpu time      3.6981: real time      3.7000
     EDDAV:  cpu time     27.1030: real time     27.1205
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1566: real time     31.1931

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1470845E-05  (-0.2217385E-05)
 number of electron     762.0000039 magnetization       0.0000000
 augmentation part      -16.2529765 magnetization      -0.0000349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.62361775
  -Hartree energ DENC   =    -10757.40523259
  -exchange      EXHF   =      2069.63912729
  -V(xc)+E(xc)   XCENC  =      1528.30782416
  PAW double counting   =     61011.48625071   -60403.60031118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17588916
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25889051 eV

  energy without entropy =    -1021.25889051  energy(sigma->0) =    -1021.25889051
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2947
    SETDIJ:  cpu time      3.7008: real time      3.7026
     EDDAV:  cpu time     26.8399: real time     26.8591
       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     30.9019: real time     30.9359

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.9889809E-06  (-0.1200235E-05)
 number of electron     762.0000039 magnetization       0.0000000
 augmentation part      -16.2529815 magnetization      -0.0000200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.62361775
  -Hartree energ DENC   =    -10757.40646818
  -exchange      EXHF   =      2069.63907610
  -V(xc)+E(xc)   XCENC  =      1528.30785861
  PAW double counting   =     61011.49129209   -60403.60557078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17441959
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25889150 eV

  energy without entropy =    -1021.25889150  energy(sigma->0) =    -1021.25889150
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2978
    SETDIJ:  cpu time      3.6969: real time      3.6988
     EDDAV:  cpu time     25.5201: real time     25.5384
       DOS:  cpu time      0.0012: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.4960: real time     29.5361

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4130734E-06  (-0.4009980E-06)
 number of electron     762.0000039 magnetization       0.0000000
 augmentation part      -16.2529815 magnetization      -0.0000200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.62361775
  -Hartree energ DENC   =    -10757.40717903
  -exchange      EXHF   =      2069.63905337
  -V(xc)+E(xc)   XCENC  =      1528.30788411
  PAW double counting   =     61011.49410739   -60403.60848936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17360863
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25889191 eV

  energy without entropy =    -1021.25889191  energy(sigma->0) =    -1021.25889191
  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 -73.5985       2 -73.5971       3 -73.6184       4 -73.6570       5 -73.6548
       6 -73.6488       7 -73.6656       8 -73.6513       9 -69.8336      10 -73.6500
      11 -73.7362      12 -73.7358      13 -73.6845      14 -73.5946      15 -73.5939
      16 -73.6499      17 -69.8313      18 -73.6448      19 -73.6603      20 -73.5271
      21 -73.5239      22 -73.6548      23 -73.6759      24 -73.7035      25 -73.6728
      26 -73.6149      27 -73.7341      28 -73.7357      29 -73.6747      30 -73.7038
      31 -73.6745      32 -73.6763      33 -61.2891      34 -61.1744      35 -61.3233
      36 -61.3035      37 -61.3791      38 -61.3085      39 -61.3209      40 -61.2527
      41 -61.2605      42 -61.3683      43 -61.2121      44 -61.1347      45 -61.2891
      46 -61.1713      47 -61.3248      48 -61.2513      49 -61.2525      50 -61.2980
      51 -61.2680      52 -61.2156      53 -61.2637      54 -61.1436      55 -61.2247
      56 -61.2233      57 -61.3255      58 -61.3812      59 -61.2173      60 -61.1374
      61 -61.2318      62 -61.2255      63 -61.1424      64 -61.2847      65 -61.1772
      66 -61.2113      67 -61.2404      68 -61.0195      69 -61.2358      70 -61.2849
      71 -61.1522      72 -61.1506      73 -61.2112      74 -61.3294      75 -61.2492
      76 -61.2978      77 -61.2888      78 -61.1837      79 -61.1441      80 -61.1507
      81 -61.2136      82 -61.4813      83 -61.2495      84 -61.4868      85 -61.3191
      86 -61.2091      87 -61.2045      88 -61.2987      89 -61.2145      90 -61.3236
      91 -61.2554      92 -61.2125      93 -61.2096      94 -61.2995      95 -61.2965



 E-fermi :   7.9607     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9389974387

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5290      1.00000
      2     -30.3867      1.00000
      3     -30.3853      1.00000
      4     -30.3782      1.00000
      5     -30.3753      1.00000
      6     -30.3721      1.00000
      7     -30.3419      1.00000
      8     -30.3169      1.00000
      9     -30.3117      1.00000
     10     -30.3103      1.00000
     11     -30.3097      1.00000
     12     -30.3007      1.00000
     13     -30.2980      1.00000
     14     -30.2860      1.00000
     15     -30.2819      1.00000
     16     -30.2785      1.00000
     17     -30.2722      1.00000
     18     -30.2644      1.00000
     19     -30.2619      1.00000
     20     -30.2581      1.00000
     21     -30.2522      1.00000
     22     -30.2252      1.00000
     23     -30.2194      1.00000
     24     -30.2112      1.00000
     25     -30.2069      1.00000
     26     -30.1926      1.00000
     27     -30.1893      1.00000
     28     -30.1859      1.00000
     29     -30.1788      1.00000
     30     -30.1650      1.00000
     31     -28.3544      1.00000
     32     -27.9244      1.00000
     33     -16.1041      1.00000
     34     -16.0433      1.00000
     35     -16.0386      1.00000
     36     -15.7733      1.00000
     37     -15.6941      1.00000
     38     -15.6857      1.00000
     39     -15.6776      1.00000
     40     -15.4104      1.00000
     41     -15.3108      1.00000
     42     -15.2970      1.00000
     43     -15.2811      1.00000
     44     -15.2767      1.00000
     45     -15.2529      1.00000
     46     -15.2475      1.00000
     47     -15.2380      1.00000
     48     -15.2108      1.00000
     49     -15.1817      1.00000
     50     -15.1760      1.00000
     51     -15.1640      1.00000
     52     -15.1638      1.00000
     53     -15.1566      1.00000
     54     -15.1478      1.00000
     55     -15.1429      1.00000
     56     -15.1399      1.00000
     57     -15.1376      1.00000
     58     -15.1350      1.00000
     59     -15.1173      1.00000
     60     -15.1057      1.00000
     61     -15.1011      1.00000
     62     -15.0953      1.00000
     63     -15.0757      1.00000
     64     -15.0154      1.00000
     65     -15.0070      1.00000
     66     -14.9250      1.00000
     67     -14.8960      1.00000
     68     -14.8717      1.00000
     69     -14.5852      1.00000
     70     -14.4447      1.00000
     71     -14.4412      1.00000
     72     -14.4312      1.00000
     73     -14.3781      1.00000
     74     -14.3455      1.00000
     75     -14.3440      1.00000
     76     -14.3168      1.00000
     77     -14.2686      1.00000
     78     -14.2641      1.00000
     79     -14.2559      1.00000
     80     -14.2283      1.00000
     81     -13.8399      1.00000
     82     -13.2827      1.00000
     83     -13.1841      1.00000
     84     -13.1719      1.00000
     85     -13.1565      1.00000
     86     -13.1550      1.00000
     87     -13.1181      1.00000
     88     -13.1148      1.00000
     89     -12.9949      1.00000
     90     -12.7786      1.00000
     91     -12.7752      1.00000
     92     -12.7618      1.00000
     93     -12.7371      1.00000
     94     -12.7366      1.00000
     95     -12.3363      1.00000
     96     -12.0672      1.00000
     97     -12.0621      1.00000
     98     -12.0406      1.00000
     99     -12.0385      1.00000
    100     -12.0370      1.00000
    101     -12.0340      1.00000
    102     -12.0023      1.00000
    103     -11.9799      1.00000
    104     -11.9666      1.00000
    105     -11.9501      1.00000
    106     -11.8959      1.00000
    107     -11.8780      1.00000
    108     -11.7086      1.00000
    109     -11.6998      1.00000
    110     -11.6967      1.00000
    111     -11.6889      1.00000
    112     -11.6775      1.00000
    113     -11.6719      1.00000
    114     -11.6615      1.00000
    115     -11.6608      1.00000
    116     -11.6604      1.00000
    117     -11.6466      1.00000
    118     -11.6384      1.00000
    119     -11.6237      1.00000
    120     -11.6217      1.00000
    121     -11.6146      1.00000
    122     -11.6117      1.00000
    123     -11.6070      1.00000
    124     -11.6039      1.00000
    125     -11.6003      1.00000
    126     -11.5940      1.00000
    127     -11.5932      1.00000
    128     -11.5915      1.00000
    129     -11.5900      1.00000
    130     -11.5889      1.00000
    131     -11.5815      1.00000
    132     -11.5661      1.00000
    133     -11.5627      1.00000
    134     -11.3987      1.00000
    135     -11.3835      1.00000
    136     -11.3475      1.00000
    137     -11.3253      1.00000
    138     -11.0426      1.00000
    139     -11.0012      1.00000
    140     -10.9327      1.00000
    141     -10.9288      1.00000
    142     -10.6870      1.00000
    143     -10.3805      1.00000
    144     -10.0781      1.00000
    145     -10.0742      1.00000
    146     -10.0518      1.00000
    147     -10.0289      1.00000
    148     -10.0152      1.00000
    149      -9.9824      1.00000
    150      -9.9609      1.00000
    151      -9.9376      1.00000
    152      -9.9349      1.00000
    153      -9.9115      1.00000
    154      -9.8471      1.00000
    155      -9.6494      1.00000
    156      -9.6067      1.00000
    157      -9.5714      1.00000
    158      -9.5636      1.00000
    159      -9.5587      1.00000
    160      -9.5171      1.00000
    161      -9.5077      1.00000
    162      -9.4987      1.00000
    163      -9.4969      1.00000
    164      -9.4431      1.00000
    165      -9.4334      1.00000
    166      -9.4288      1.00000
    167      -9.4210      1.00000
    168      -9.3712      1.00000
    169      -9.3687      1.00000
    170      -9.3523      1.00000
    171      -9.2924      1.00000
    172      -9.2904      1.00000
    173      -9.2767      1.00000
    174      -9.2506      1.00000
    175      -9.2415      1.00000
    176      -9.2308      1.00000
    177      -9.2123      1.00000
    178      -9.1622      1.00000
    179      -9.0222      1.00000
    180      -9.0203      1.00000
    181      -9.0115      1.00000
    182      -8.8706      1.00000
    183      -8.8688      1.00000
    184      -8.7885      1.00000
    185      -8.6082      1.00000
    186      -8.4306      1.00000
    187      -8.4095      1.00000
    188      -8.4085      1.00000
    189      -7.7809      1.00000
    190      -7.6759      1.00000
    191      -7.6681      1.00000
    192       0.2618      1.00000
    193       0.2629      1.00000
    194       0.2682      1.00000
    195       0.2692      1.00000
    196       0.2757      1.00000
    197       0.2866      1.00000
    198       1.1709      1.00000
    199       1.1887      1.00000
    200       1.1932      1.00000
    201       1.2017      1.00000
    202       1.2197      1.00000
    203       1.2507      1.00000
    204       1.2530      1.00000
    205       1.2563      1.00000
    206       1.2609      1.00000
    207       1.2625      1.00000
    208       1.2888      1.00000
    209       1.3237      1.00000
    210       1.3261      1.00000
    211       1.3325      1.00000
    212       1.3435      1.00000
    213       1.3452      1.00000
    214       1.3516      1.00000
    215       1.3593      1.00000
    216       1.3739      1.00000
    217       1.3750      1.00000
    218       1.3870      1.00000
    219       1.4047      1.00000
    220       1.4253      1.00000
    221       1.4602      1.00000
    222       1.4630      1.00000
    223       1.4687      1.00000
    224       1.5872      1.00000
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    226       1.6024      1.00000
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    230       1.6403      1.00000
    231       1.6460      1.00000
    232       1.6754      1.00000
    233       1.6772      1.00000
    234       1.6823      1.00000
    235       1.6847      1.00000
    236       1.6950      1.00000
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    238       1.7199      1.00000
    239       1.7224      1.00000
    240       1.7268      1.00000
    241       1.7287      1.00000
    242       1.7435      1.00000
    243       1.7470      1.00000
    244       1.7931      1.00000
    245       1.8148      1.00000
    246       1.8213      1.00000
    247       1.8613      1.00000
    248       1.8720      1.00000
    249       1.8981      1.00000
    250       1.9137      1.00000
    251       1.9819      1.00000
    252       1.9869      1.00000
    253       2.0120      1.00000
    254       2.0150      1.00000
    255       2.0304      1.00000
    256       2.0403      1.00000
    257       2.0975      1.00000
    258       2.1062      1.00000
    259       2.1306      1.00000
    260       2.1513      1.00000
    261       2.1882      1.00000
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    263       2.2429      1.00000
    264       2.2510      1.00000
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    267       2.4989      1.00000
    268       2.5071      1.00000
    269       2.5123      1.00000
    270       2.5166      1.00000
    271       2.5197      1.00000
    272       2.5417      1.00000
    273       2.5509      1.00000
    274       2.5657      1.00000
    275       2.6665      1.00000
    276       2.6878      1.00000
    277       2.6971      1.00000
    278       2.8861      1.00000
    279       2.9644      1.00000
    280       2.9742      1.00000
    281       2.9797      1.00000
    282       3.0049      1.00000
    283       3.0192      1.00000
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    286       3.0740      1.00000
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    288       3.1168      1.00000
    289       3.1339      1.00000
    290       3.1354      1.00000
    291       3.1634      1.00000
    292       3.1839      1.00000
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    294       3.2021      1.00000
    295       3.2208      1.00000
    296       3.2379      1.00000
    297       3.2402      1.00000
    298       3.2726      1.00000
    299       3.2789      1.00000
    300       3.2836      1.00000
    301       3.3017      1.00000
    302       3.3077      1.00000
    303       3.3106      1.00000
    304       3.3241      1.00000
    305       3.3295      1.00000
    306       3.3344      1.00000
    307       3.3403      1.00000
    308       3.3628      1.00000
    309       3.3657      1.00000
    310       3.3804      1.00000
    311       3.3814      1.00000
    312       3.3904      1.00000
    313       3.4472      1.00000
    314       3.4507      1.00000
    315       3.4616      1.00000
    316       3.4622      1.00000
    317       3.4727      1.00000
    318       3.5219      1.00000
    319       3.5243      1.00000
    320       3.5341      1.00000
    321       3.5535      1.00000
    322       3.5811      1.00000
    323       3.6035      1.00000
    324       3.6138      1.00000
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    326       3.6300      1.00000
    327       3.6716      1.00000
    328       3.7144      1.00000
    329       3.7230      1.00000
    330       3.7373      1.00000
    331       3.7504      1.00000
    332       3.7918      1.00000
    333       3.7946      1.00000
    334       3.8033      1.00000
    335       3.8419      1.00000
    336       3.8467      1.00000
    337       3.8506      1.00000
    338       3.8725      1.00000
    339       3.8764      1.00000
    340       3.8806      1.00000
    341       3.8841      1.00000
    342       3.9057      1.00000
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    344       3.9079      1.00000
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    346       3.9154      1.00000
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    348       3.9453      1.00000
    349       3.9483      1.00000
    350       3.9826      1.00000
    351       4.0005      1.00000
    352       4.0049      1.00000
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    354       4.0961      1.00000
    355       4.1052      1.00000
    356       4.1105      1.00000
    357       4.3194      1.00000
    358       4.3624      1.00000
    359       4.3937      1.00000
    360       4.4050      1.00000
    361       4.4065      1.00000
    362       4.4217      1.00000
    363       4.4421      1.00000
    364       4.4514      1.00000
    365       4.4633      1.00000
    366       4.4675      1.00000
    367       4.4693      1.00000
    368       4.4842      1.00000
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    370       4.6453      1.00000
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    380       4.7894      1.00000
    381       7.7095      1.00000
    382       8.4645      0.00000
    383       8.4672      0.00000
    384       8.4820      0.00000
    385       8.4945      0.00000
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    387       8.5653      0.00000
    388       8.5655      0.00000
    389       8.5712      0.00000
    390       8.5718      0.00000
    391       8.5883      0.00000
    392       8.6218      0.00000
    393       8.6297      0.00000
    394       8.6395      0.00000
    395       8.6426      0.00000
    396       8.6429      0.00000
    397       8.6485      0.00000
    398       8.6524      0.00000
    399       8.6536      0.00000
    400       8.6541      0.00000
    401       8.6558      0.00000
    402       8.6594      0.00000
    403       8.6741      0.00000
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    405       8.6806      0.00000
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    411       8.7380      0.00000
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    413       8.7562      0.00000
    414       8.7631      0.00000
    415       8.7695      0.00000
    416       8.7701      0.00000
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    418       8.7746      0.00000
    419       8.7766      0.00000
    420       8.7772      0.00000
    421       8.7802      0.00000
    422       8.7837      0.00000
    423       8.7850      0.00000
    424       8.7867      0.00000
    425       8.7888      0.00000
    426       8.7892      0.00000
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    428       8.7919      0.00000
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    431       8.8090      0.00000
    432       8.8134      0.00000
    433       8.8196      0.00000
    434       8.8212      0.00000
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    437       8.8389      0.00000
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    447       8.8861      0.00000
    448       8.8873      0.00000
    449       8.8953      0.00000
    450       8.9018      0.00000
    451       8.9037      0.00000
    452       8.9288      0.00000
    453       8.9370      0.00000
    454       8.9501      0.00000
    455       8.9524      0.00000
    456       8.9624      0.00000
    457       8.9640      0.00000
    458       8.9665      0.00000
    459       8.9723      0.00000
    460       8.9740      0.00000
    461       8.9776      0.00000
    462       8.9790      0.00000
    463       8.9823      0.00000
    464       8.9846      0.00000
 Fermi energy:         7.9606988670

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5290      1.00000
      2     -30.3867      1.00000
      3     -30.3853      1.00000
      4     -30.3781      1.00000
      5     -30.3753      1.00000
      6     -30.3721      1.00000
      7     -30.3419      1.00000
      8     -30.3169      1.00000
      9     -30.3117      1.00000
     10     -30.3104      1.00000
     11     -30.3096      1.00000
     12     -30.3007      1.00000
     13     -30.2980      1.00000
     14     -30.2860      1.00000
     15     -30.2819      1.00000
     16     -30.2784      1.00000
     17     -30.2717      1.00000
     18     -30.2639      1.00000
     19     -30.2627      1.00000
     20     -30.2581      1.00000
     21     -30.2522      1.00000
     22     -30.2253      1.00000
     23     -30.2194      1.00000
     24     -30.2112      1.00000
     25     -30.2069      1.00000
     26     -30.1920      1.00000
     27     -30.1892      1.00000
     28     -30.1858      1.00000
     29     -30.1794      1.00000
     30     -30.1653      1.00000
     31     -28.3527      1.00000
     32     -27.9262      1.00000
     33     -16.1041      1.00000
     34     -16.0434      1.00000
     35     -16.0386      1.00000
     36     -15.7732      1.00000
     37     -15.6941      1.00000
     38     -15.6857      1.00000
     39     -15.6776      1.00000
     40     -15.4104      1.00000
     41     -15.3108      1.00000
     42     -15.2970      1.00000
     43     -15.2811      1.00000
     44     -15.2768      1.00000
     45     -15.2527      1.00000
     46     -15.2477      1.00000
     47     -15.2380      1.00000
     48     -15.2107      1.00000
     49     -15.1817      1.00000
     50     -15.1759      1.00000
     51     -15.1640      1.00000
     52     -15.1638      1.00000
     53     -15.1566      1.00000
     54     -15.1478      1.00000
     55     -15.1428      1.00000
     56     -15.1399      1.00000
     57     -15.1376      1.00000
     58     -15.1350      1.00000
     59     -15.1173      1.00000
     60     -15.1057      1.00000
     61     -15.1008      1.00000
     62     -15.0952      1.00000
     63     -15.0759      1.00000
     64     -15.0155      1.00000
     65     -15.0069      1.00000
     66     -14.9240      1.00000
     67     -14.8970      1.00000
     68     -14.8718      1.00000
     69     -14.5852      1.00000
     70     -14.4447      1.00000
     71     -14.4413      1.00000
     72     -14.4311      1.00000
     73     -14.3781      1.00000
     74     -14.3454      1.00000
     75     -14.3439      1.00000
     76     -14.3168      1.00000
     77     -14.2688      1.00000
     78     -14.2642      1.00000
     79     -14.2557      1.00000
     80     -14.2285      1.00000
     81     -13.8400      1.00000
     82     -13.2827      1.00000
     83     -13.1841      1.00000
     84     -13.1720      1.00000
     85     -13.1564      1.00000
     86     -13.1552      1.00000
     87     -13.1181      1.00000
     88     -13.1147      1.00000
     89     -12.9948      1.00000
     90     -12.7786      1.00000
     91     -12.7750      1.00000
     92     -12.7620      1.00000
     93     -12.7371      1.00000
     94     -12.7365      1.00000
     95     -12.3363      1.00000
     96     -12.0671      1.00000
     97     -12.0621      1.00000
     98     -12.0407      1.00000
     99     -12.0390      1.00000
    100     -12.0363      1.00000
    101     -12.0342      1.00000
    102     -12.0023      1.00000
    103     -11.9800      1.00000
    104     -11.9666      1.00000
    105     -11.9500      1.00000
    106     -11.8957      1.00000
    107     -11.8781      1.00000
    108     -11.7086      1.00000
    109     -11.6997      1.00000
    110     -11.6967      1.00000
    111     -11.6888      1.00000
    112     -11.6774      1.00000
    113     -11.6719      1.00000
    114     -11.6619      1.00000
    115     -11.6606      1.00000
    116     -11.6603      1.00000
    117     -11.6466      1.00000
    118     -11.6384      1.00000
    119     -11.6237      1.00000
    120     -11.6217      1.00000
    121     -11.6146      1.00000
    122     -11.6117      1.00000
    123     -11.6069      1.00000
    124     -11.6039      1.00000
    125     -11.6002      1.00000
    126     -11.5938      1.00000
    127     -11.5932      1.00000
    128     -11.5916      1.00000
    129     -11.5903      1.00000
    130     -11.5890      1.00000
    131     -11.5816      1.00000
    132     -11.5662      1.00000
    133     -11.5626      1.00000
    134     -11.3986      1.00000
    135     -11.3837      1.00000
    136     -11.3482      1.00000
    137     -11.3246      1.00000
    138     -11.0425      1.00000
    139     -10.9996      1.00000
    140     -10.9324      1.00000
    141     -10.9302      1.00000
    142     -10.6862      1.00000
    143     -10.3816      1.00000
    144     -10.0781      1.00000
    145     -10.0742      1.00000
    146     -10.0517      1.00000
    147     -10.0289      1.00000
    148     -10.0153      1.00000
    149      -9.9826      1.00000
    150      -9.9621      1.00000
    151      -9.9370      1.00000
    152      -9.9355      1.00000
    153      -9.9101      1.00000
    154      -9.8473      1.00000
    155      -9.6489      1.00000
    156      -9.6069      1.00000
    157      -9.5713      1.00000
    158      -9.5638      1.00000
    159      -9.5590      1.00000
    160      -9.5171      1.00000
    161      -9.5077      1.00000
    162      -9.4986      1.00000
    163      -9.4968      1.00000
    164      -9.4431      1.00000
    165      -9.4336      1.00000
    166      -9.4285      1.00000
    167      -9.4213      1.00000
    168      -9.3712      1.00000
    169      -9.3686      1.00000
    170      -9.3523      1.00000
    171      -9.2937      1.00000
    172      -9.2894      1.00000
    173      -9.2768      1.00000
    174      -9.2520      1.00000
    175      -9.2418      1.00000
    176      -9.2290      1.00000
    177      -9.2125      1.00000
    178      -9.1622      1.00000
    179      -9.0228      1.00000
    180      -9.0163      1.00000
    181      -9.0125      1.00000
    182      -8.8746      1.00000
    183      -8.8690      1.00000
    184      -8.7847      1.00000
    185      -8.6095      1.00000
    186      -8.4306      1.00000
    187      -8.4097      1.00000
    188      -8.4083      1.00000
    189      -7.7811      1.00000
    190      -7.6760      1.00000
    191      -7.6682      1.00000
    192       0.2619      1.00000
    193       0.2628      1.00000
    194       0.2682      1.00000
    195       0.2693      1.00000
    196       0.2756      1.00000
    197       0.2866      1.00000
    198       1.1708      1.00000
    199       1.1891      1.00000
    200       1.1929      1.00000
    201       1.2018      1.00000
    202       1.2196      1.00000
    203       1.2508      1.00000
    204       1.2529      1.00000
    205       1.2563      1.00000
    206       1.2609      1.00000
    207       1.2625      1.00000
    208       1.2888      1.00000
    209       1.3237      1.00000
    210       1.3262      1.00000
    211       1.3324      1.00000
    212       1.3434      1.00000
    213       1.3451      1.00000
    214       1.3516      1.00000
    215       1.3594      1.00000
    216       1.3739      1.00000
    217       1.3751      1.00000
    218       1.3870      1.00000
    219       1.4046      1.00000
    220       1.4254      1.00000
    221       1.4603      1.00000
    222       1.4636      1.00000
    223       1.4682      1.00000
    224       1.5872      1.00000
    225       1.5936      1.00000
    226       1.6025      1.00000
    227       1.6290      1.00000
    228       1.6328      1.00000
    229       1.6389      1.00000
    230       1.6408      1.00000
    231       1.6459      1.00000
    232       1.6755      1.00000
    233       1.6772      1.00000
    234       1.6824      1.00000
    235       1.6849      1.00000
    236       1.6951      1.00000
    237       1.6965      1.00000
    238       1.7198      1.00000
    239       1.7225      1.00000
    240       1.7267      1.00000
    241       1.7287      1.00000
    242       1.7435      1.00000
    243       1.7470      1.00000
    244       1.7931      1.00000
    245       1.8148      1.00000
    246       1.8213      1.00000
    247       1.8614      1.00000
    248       1.8719      1.00000
    249       1.8981      1.00000
    250       1.9137      1.00000
    251       1.9819      1.00000
    252       1.9869      1.00000
    253       2.0121      1.00000
    254       2.0151      1.00000
    255       2.0304      1.00000
    256       2.0403      1.00000
    257       2.0972      1.00000
    258       2.1062      1.00000
    259       2.1306      1.00000
    260       2.1515      1.00000
    261       2.1882      1.00000
    262       2.1906      1.00000
    263       2.2429      1.00000
    264       2.2509      1.00000
    265       2.2540      1.00000
    266       2.4908      1.00000
    267       2.4989      1.00000
    268       2.5072      1.00000
    269       2.5122      1.00000
    270       2.5166      1.00000
    271       2.5197      1.00000
    272       2.5417      1.00000
    273       2.5509      1.00000
    274       2.5657      1.00000
    275       2.6665      1.00000
    276       2.6874      1.00000
    277       2.6975      1.00000
    278       2.8861      1.00000
    279       2.9644      1.00000
    280       2.9742      1.00000
    281       2.9797      1.00000
    282       3.0050      1.00000
    283       3.0192      1.00000
    284       3.0357      1.00000
    285       3.0454      1.00000
    286       3.0740      1.00000
    287       3.0869      1.00000
    288       3.1160      1.00000
    289       3.1348      1.00000
    290       3.1354      1.00000
    291       3.1633      1.00000
    292       3.1838      1.00000
    293       3.1975      1.00000
    294       3.2021      1.00000
    295       3.2207      1.00000
    296       3.2378      1.00000
    297       3.2404      1.00000
    298       3.2726      1.00000
    299       3.2790      1.00000
    300       3.2836      1.00000
    301       3.3017      1.00000
    302       3.3078      1.00000
    303       3.3106      1.00000
    304       3.3240      1.00000
    305       3.3293      1.00000
    306       3.3343      1.00000
    307       3.3406      1.00000
    308       3.3628      1.00000
    309       3.3655      1.00000
    310       3.3804      1.00000
    311       3.3817      1.00000
    312       3.3904      1.00000
    313       3.4472      1.00000
    314       3.4507      1.00000
    315       3.4615      1.00000
    316       3.4622      1.00000
    317       3.4727      1.00000
    318       3.5219      1.00000
    319       3.5244      1.00000
    320       3.5341      1.00000
    321       3.5535      1.00000
    322       3.5812      1.00000
    323       3.6040      1.00000
    324       3.6137      1.00000
    325       3.6244      1.00000
    326       3.6300      1.00000
    327       3.6716      1.00000
    328       3.7144      1.00000
    329       3.7239      1.00000
    330       3.7364      1.00000
    331       3.7505      1.00000
    332       3.7919      1.00000
    333       3.7945      1.00000
    334       3.8033      1.00000
    335       3.8417      1.00000
    336       3.8473      1.00000
    337       3.8501      1.00000
    338       3.8722      1.00000
    339       3.8767      1.00000
    340       3.8804      1.00000
    341       3.8841      1.00000
    342       3.9055      1.00000
    343       3.9073      1.00000
    344       3.9081      1.00000
    345       3.9123      1.00000
    346       3.9152      1.00000
    347       3.9372      1.00000
    348       3.9454      1.00000
    349       3.9483      1.00000
    350       3.9827      1.00000
    351       4.0005      1.00000
    352       4.0049      1.00000
    353       4.0165      1.00000
    354       4.0961      1.00000
    355       4.1050      1.00000
    356       4.1107      1.00000
    357       4.3194      1.00000
    358       4.3626      1.00000
    359       4.3935      1.00000
    360       4.4048      1.00000
    361       4.4067      1.00000
    362       4.4216      1.00000
    363       4.4421      1.00000
    364       4.4513      1.00000
    365       4.4638      1.00000
    366       4.4676      1.00000
    367       4.4689      1.00000
    368       4.4841      1.00000
    369       4.6436      1.00000
    370       4.6455      1.00000
    371       4.6532      1.00000
    372       4.7078      1.00000
    373       4.7274      1.00000
    374       4.7285      1.00000
    375       4.7298      1.00000
    376       4.7418      1.00000
    377       4.7625      1.00000
    378       4.7764      1.00000
    379       4.7809      1.00000
    380       4.7892      1.00000
    381       7.7106      1.00000
    382       8.4646      0.00000
    383       8.4672      0.00000
    384       8.4820      0.00000
    385       8.4944      0.00000
    386       8.5514      0.00000
    387       8.5656      0.00000
    388       8.5658      0.00000
    389       8.5711      0.00000
    390       8.5716      0.00000
    391       8.5883      0.00000
    392       8.6219      0.00000
    393       8.6298      0.00000
    394       8.6395      0.00000
    395       8.6426      0.00000
    396       8.6429      0.00000
    397       8.6492      0.00000
    398       8.6528      0.00000
    399       8.6531      0.00000
    400       8.6546      0.00000
    401       8.6549      0.00000
    402       8.6594      0.00000
    403       8.6750      0.00000
    404       8.6772      0.00000
    405       8.6806      0.00000
    406       8.6834      0.00000
    407       8.6967      0.00000
    408       8.7028      0.00000
    409       8.7121      0.00000
    410       8.7152      0.00000
    411       8.7380      0.00000
    412       8.7444      0.00000
    413       8.7565      0.00000
    414       8.7632      0.00000
    415       8.7694      0.00000
    416       8.7701      0.00000
    417       8.7720      0.00000
    418       8.7741      0.00000
    419       8.7766      0.00000
    420       8.7772      0.00000
    421       8.7802      0.00000
    422       8.7838      0.00000
    423       8.7851      0.00000
    424       8.7868      0.00000
    425       8.7888      0.00000
    426       8.7892      0.00000
    427       8.7915      0.00000
    428       8.7920      0.00000
    429       8.7952      0.00000
    430       8.8020      0.00000
    431       8.8090      0.00000
    432       8.8134      0.00000
    433       8.8194      0.00000
    434       8.8216      0.00000
    435       8.8248      0.00000
    436       8.8311      0.00000
    437       8.8389      0.00000
    438       8.8443      0.00000
    439       8.8553      0.00000
    440       8.8566      0.00000
    441       8.8651      0.00000
    442       8.8661      0.00000
    443       8.8729      0.00000
    444       8.8786      0.00000
    445       8.8803      0.00000
    446       8.8858      0.00000
    447       8.8860      0.00000
    448       8.8874      0.00000
    449       8.8954      0.00000
    450       8.9018      0.00000
    451       8.9037      0.00000
    452       8.9288      0.00000
    453       8.9371      0.00000
    454       8.9501      0.00000
    455       8.9524      0.00000
    456       8.9624      0.00000
    457       8.9640      0.00000
    458       8.9665      0.00000
    459       8.9724      0.00000
    460       8.9743      0.00000
    461       8.9771      0.00000
    462       8.9791      0.00000
    463       8.9823      0.00000
    464       8.9856      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
 21.750 -16.324  -0.009  -0.010   0.011   0.006   0.007  -0.008
-16.324   8.070   0.005   0.005  -0.005  -0.004  -0.004   0.004
 -0.009   0.005  10.584   0.004  -0.002  -5.313  -0.003   0.002
 -0.010   0.005   0.004  10.584  -0.001  -0.003  -5.313   0.002
  0.011  -0.005  -0.002  -0.001  10.585   0.002   0.002  -5.315
  0.006  -0.004  -5.313  -0.003   0.002  14.045   0.002  -0.002
  0.007  -0.004  -0.003  -5.313   0.002   0.002  14.045  -0.002
 -0.008   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.006   0.004   0.000  -0.003
 -0.004   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -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
 21.745 -16.320  -0.009  -0.010   0.011   0.006   0.006  -0.008
-16.320   8.067   0.005   0.005  -0.005  -0.004  -0.004   0.004
 -0.009   0.005  10.581   0.003  -0.002  -5.310  -0.002   0.002
 -0.010   0.005   0.003  10.581  -0.001  -0.002  -5.311   0.002
  0.011  -0.005  -0.002  -0.001  10.580   0.002   0.002  -5.312
  0.006  -0.004  -5.310  -0.002   0.002  14.043   0.002  -0.002
  0.006  -0.004  -0.002  -5.311   0.002   0.002  14.043  -0.002
 -0.008   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.006   0.004   0.000  -0.003
 -0.004   0.001   0.006   0.005  -0.000  -0.003  -0.003   0.000
 -0.000   0.000  -0.003   0.006   0.003   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.008  -0.008   0.010   0.002   0.003  -0.003  -0.011   0.025  -0.002  -0.007   0.006  -0.002   0.005  -0.000
 -0.001  -0.008   2.059   0.001  -0.000  -0.082  -0.000   0.000   0.005  -0.003   0.002  -0.000  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060   0.000  -0.000  -0.082   0.000  -0.000  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000   0.000   2.061   0.000   0.000  -0.083  -0.007  -0.000  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.003  -0.000  -0.082   0.000   0.000   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.004  -0.001   0.001   0.000   0.000
  0.000  -0.011   0.005  -0.000  -0.007  -0.003   0.000   0.003   0.768  -0.004   0.002   0.032  -0.002   0.151  -0.001   0.000
  0.000   0.025  -0.003  -0.003  -0.000   0.002   0.002   0.000  -0.004   0.763  -0.006  -0.010   0.006  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.002  -0.006   0.265  -0.002  -0.002   0.000  -0.001   0.047
  0.000  -0.007  -0.000   0.006  -0.008   0.000  -0.003   0.004   0.032  -0.010  -0.002   0.769  -0.003   0.007  -0.002  -0.000
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.151  -0.001   0.000   0.007  -0.000   0.031  -0.000   0.000
  0.001   0.005   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.002   0.001  -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   0.047  -0.000  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.007  -0.002  -0.000   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.069   0.262   0.016  -0.009  -0.165  -0.013   0.005   0.043  -0.055   0.023  -0.001  -0.039   0.008  -0.011   0.004
  0.001   0.000  -0.001  -0.005   0.024   0.001   0.006  -0.029  -0.092   0.100   0.000  -0.085  -0.003  -0.019   0.021   0.000
 -0.003  -0.012   0.186  -0.009   0.002  -0.123  -0.003   0.001   0.027  -0.002  -0.013   0.000  -0.005   0.005   0.001  -0.002
 -0.001   0.065  -0.011  -0.318   0.002   0.015   0.204  -0.001  -0.001   0.041  -0.025  -0.048   0.030  -0.000   0.007  -0.004
 -0.000   0.040   0.002  -0.010   0.183   0.001   0.003  -0.124  -0.009   0.001   0.032  -0.014   0.004  -0.001   0.000   0.006
  0.006  -0.039   0.014   0.015  -0.008  -0.004  -0.005   0.002  -0.002  -0.030   0.006   0.011  -0.034  -0.001  -0.007   0.001
 -0.001  -0.043   0.007  -0.002  -0.233  -0.003   0.000   0.158   0.013  -0.003   0.007   0.010   0.023   0.002  -0.001   0.001
 -0.004   0.078  -0.330  -0.021   0.012   0.188   0.015  -0.006  -0.049   0.062  -0.026   0.000   0.045  -0.009   0.012  -0.005
 -0.001  -0.001   0.003   0.008  -0.033  -0.002  -0.007   0.032   0.102  -0.111   0.000   0.094   0.002   0.021  -0.023  -0.000
  0.003   0.015  -0.237   0.009  -0.002   0.140   0.003  -0.001  -0.031   0.003   0.015  -0.000   0.006  -0.006  -0.001   0.002
  0.002  -0.075   0.015   0.402  -0.004  -0.017  -0.233   0.002   0.002  -0.047   0.030   0.055  -0.035   0.000  -0.008   0.005
  0.001  -0.046  -0.001   0.012  -0.233  -0.001  -0.004   0.141   0.012  -0.001  -0.035   0.016  -0.005   0.001  -0.000  -0.006
 -0.006   0.042  -0.016  -0.017   0.009   0.005   0.005  -0.003   0.002   0.033  -0.007  -0.012   0.039   0.001   0.007  -0.001
  0.000   0.049  -0.009   0.002   0.297   0.004   0.000  -0.180  -0.015   0.004  -0.009  -0.014  -0.025  -0.003   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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -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   0.001  -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   0.948   0.786   9.612
    2        2.032   5.847   0.947   0.786   9.612
    3        2.032   5.846   0.945   0.784   9.608
    4        2.031   5.846   0.942   0.780   9.599
    5        2.030   5.845   0.934   0.776   9.585
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.941   0.780   9.597
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.737   1.177   9.801
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.930   0.774   9.577
   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   0.947   0.786   9.612
   15        2.032   5.847   0.948   0.786   9.614
   16        2.031   5.845   0.938   0.779   9.592
   17        2.073   5.814   0.737   1.178   9.801
   18        2.031   5.845   0.939   0.779   9.595
   19        2.032   5.847   0.951   0.785   9.615
   20        2.042   5.840   1.024   0.813   9.718
   21        2.042   5.840   1.024   0.813   9.719
   22        2.032   5.847   0.952   0.785   9.617
   23        2.032   5.847   0.949   0.784   9.612
   24        2.031   5.844   0.939   0.780   9.594
   25        2.032   5.847   0.949   0.784   9.612
   26        2.032   5.847   0.946   0.785   9.609
   27        2.030   5.844   0.929   0.774   9.577
   28        2.030   5.844   0.930   0.774   9.577
   29        2.032   5.847   0.949   0.783   9.611
   30        2.031   5.844   0.939   0.780   9.594
   31        2.032   5.847   0.949   0.784   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        1.577   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.086
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.081
   41        1.576   3.505   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.512   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.086
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.082
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   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   3.515   0.000   0.000   5.094
   59        1.576   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.506   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.507   0.000   0.000   5.083
   79        1.574   3.496   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.579   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   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   5.081
   90        1.577   3.508   0.000   0.000   5.086
   91        1.577   3.503   0.000   0.000   5.080
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.885  25.840 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.010   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.883   0.891
   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  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.891
   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  -0.000
   21        0.000  -0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000  -0.000  -0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.011
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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      0.0767: real time      0.0767
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     57.1037: real time     57.1366
    FORNL :  cpu time      0.6523: real time      0.6529
    STRESS:  cpu time      1.9639: real time      1.9656
    FORCOR:  cpu time      0.2758: real time      0.2758
    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  -18353.80638-18356.54736-18363.67058    10.97340    -0.32571     1.22247
  Hartree  3587.13188  3585.25155  3585.02732    -3.91196    -0.24582     0.43832
  E(xc)   -2770.20449 -2770.20777 -2770.22197     0.13196    -0.00015     0.00344
  Local   -1466.88181 -1462.30426 -1454.31745    -5.11274     0.61656    -1.64924
  n-local   724.66997   724.87008   724.83488    -1.56775    -0.08570    -0.11596
  augment  -572.52398  -572.52226  -572.90692    -1.56558    -0.00680    -0.01124
  Kinetic 15511.38055 15511.40657 15510.45437     1.42621     0.00176     0.03769
  Fock     -982.51315  -982.50010  -981.60533     1.80531    -0.02566    -0.03841
  -------------------------------------------------------------------------------------
  Total      37.42469    37.61856    37.76641     2.17885    -0.07152    -0.11294
  in kB      48.51817    48.76951    48.96120     2.82471    -0.09271    -0.14642
  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
 -----------------------------------------------------------------------------------------------
   -.102E+01 -.190E+02 -.174E+02   0.588E+00 0.194E+02 0.178E+02   0.329E+00 -.293E+00 -.308E+00   -.335E-04 0.570E-03 0.479E-03
   0.191E+02 0.893E+00 -.167E+02   -.194E+02 -.432E+00 0.171E+02   0.257E+00 -.356E+00 -.327E+00   -.103E-02 0.157E-03 0.552E-03
   0.191E+02 -.190E+02 -.182E+01   -.194E+02 0.194E+02 0.211E+01   0.237E+00 -.273E+00 -.214E+00   -.457E-03 0.451E-03 -.581E-03
   -.406E+01 -.527E+01 -.292E+01   0.407E+01 0.526E+01 0.312E+01   -.107E-01 0.338E-02 -.156E+00   -.558E-04 0.722E-03 0.632E-03
   -.384E+02 -.382E+02 -.414E+02   0.382E+02 0.380E+02 0.418E+02   0.149E+00 0.132E+00 -.351E+00   0.939E-03 0.400E-03 0.800E-03
   0.383E+02 0.396E+02 -.409E+02   -.381E+02 -.394E+02 0.414E+02   -.146E+00 -.189E+00 -.363E+00   -.476E-03 -.104E-02 0.907E-03
   0.484E+01 0.527E+01 -.283E+01   -.483E+01 -.525E+01 0.304E+01   -.682E-02 -.318E-01 -.166E+00   -.777E-03 0.326E-03 0.461E-03
   -.425E+02 -.434E+02 -.398E+02   0.422E+02 0.432E+02 0.389E+02   0.254E+00 0.186E+00 0.720E+00   0.802E-03 0.548E-03 -.261E-03
   0.115E+03 -.115E+03 -.116E+03   -.115E+03 0.115E+03 0.116E+03   -.196E+00 0.211E+00 0.311E+00   -.925E-03 0.869E-03 0.416E-03
   0.424E+02 0.432E+02 -.394E+02   -.422E+02 -.428E+02 0.384E+02   -.154E+00 -.285E+00 0.709E+00   -.690E-03 -.893E-03 0.122E-03
   0.372E+02 -.460E+02 0.393E+02   -.365E+02 0.457E+02 -.392E+02   -.547E+00 0.244E+00 -.898E-01   -.418E-03 0.132E-03 0.112E-04
   0.454E+02 -.368E+02 0.391E+02   -.451E+02 0.361E+02 -.390E+02   -.228E+00 0.523E+00 -.818E-01   -.563E-03 0.598E-03 -.552E-03
   0.566E+01 -.601E+01 0.719E+01   -.566E+01 0.601E+01 -.698E+01   0.595E-02 -.281E-02 -.165E+00   -.774E-03 0.536E-03 -.119E-03
   -.187E+02 0.157E+00 -.175E+02   0.190E+02 -.591E+00 0.179E+02   -.261E+00 0.321E+00 -.318E+00   0.395E-03 -.344E-03 0.607E-03
   0.862E+00 0.197E+02 -.175E+02   -.434E+00 -.200E+02 0.178E+02   -.336E+00 0.245E+00 -.304E+00   0.102E-02 -.378E-03 0.832E-03
   -.429E+02 -.425E+02 -.401E+02   0.427E+02 0.422E+02 0.391E+02   0.171E+00 0.223E+00 0.725E+00   0.107E-03 0.336E-03 -.240E-03
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.116E+03   0.223E+00 -.193E+00 0.309E+00   0.690E-03 -.894E-03 -.146E-03
   0.417E+02 0.435E+02 -.391E+02   -.414E+02 -.433E+02 0.382E+02   -.224E+00 -.176E+00 0.699E+00   -.370E-03 -.328E-03 -.159E-03
   -.119E+02 -.120E+02 -.622E+00   0.118E+02 0.120E+02 0.781E-01   0.587E-01 0.119E-01 0.420E+00   0.922E-04 0.528E-03 -.171E-03
   -.118E+03 -.119E+03 0.113E+03   0.117E+03 0.118E+03 -.112E+03   0.111E+01 0.110E+01 -.846E+00   0.696E-03 -.164E-03 -.371E-03
   0.118E+03 0.118E+03 0.113E+03   -.117E+03 -.117E+03 -.112E+03   -.108E+01 -.107E+01 -.835E+00   0.237E-03 -.894E-03 -.470E-03
   0.112E+02 0.117E+02 -.546E+00   -.112E+02 -.117E+02 0.621E-02   -.375E-01 -.470E-01 0.411E+00   -.346E-03 -.269E-03 -.280E-03
   -.240E+01 -.132E+02 0.143E+02   0.280E+01 0.131E+02 -.141E+02   -.311E+00 0.391E-01 -.138E+00   0.970E-03 0.831E-03 -.525E-03
   0.411E+02 -.411E+02 0.470E+02   -.403E+02 0.404E+02 -.460E+02   -.575E+00 0.552E+00 -.732E+00   -.373E-03 0.227E-03 -.107E-03
   0.128E+02 0.326E+01 0.138E+02   -.127E+02 -.368E+01 -.136E+02   -.720E-01 0.310E+00 -.143E+00   -.812E-03 -.670E-03 -.325E-03
   -.188E+02 0.196E+02 -.148E+01   0.191E+02 -.199E+02 0.177E+01   -.231E+00 0.212E+00 -.228E+00   0.187E-04 0.564E-04 -.302E-03
   -.461E+02 0.385E+02 0.400E+02   0.458E+02 -.378E+02 -.399E+02   0.250E+00 -.573E+00 -.105E+00   0.835E-04 -.764E-03 -.488E-03
   -.371E+02 0.461E+02 0.388E+02   0.364E+02 -.458E+02 -.387E+02   0.544E+00 -.250E+00 -.667E-01   0.754E-03 -.149E-03 -.262E-03
   -.131E+02 -.190E+01 0.140E+02   0.130E+02 0.233E+01 -.138E+02   0.870E-01 -.331E+00 -.131E+00   0.459E-03 0.426E-03 -.407E-03
   -.411E+02 0.419E+02 0.475E+02   0.404E+02 -.411E+02 -.465E+02   0.578E+00 -.605E+00 -.730E+00   0.943E-03 -.826E-03 0.102E-03
   0.195E+01 0.131E+02 0.135E+02   -.236E+01 -.130E+02 -.133E+02   0.317E+00 -.907E-01 -.123E+00   -.122E-03 -.213E-03 -.395E-04
   -.495E+01 0.618E+01 0.710E+01   0.498E+01 -.618E+01 -.689E+01   -.190E-01 -.132E-01 -.160E+00   -.277E-04 -.102E-03 -.445E-03
   -.664E+00 -.642E+00 0.369E+01   0.733E+00 0.726E+00 -.386E+01   -.592E-01 -.910E-01 0.147E+00   -.494E-03 -.125E-03 -.343E-03
   -.395E+02 0.403E+02 0.886E+01   0.402E+02 -.410E+02 -.913E+01   -.636E+00 0.660E+00 0.226E+00   0.201E-03 -.510E-03 -.173E-03
   -.284E+02 -.109E+02 0.275E+02   0.284E+02 0.118E+02 -.276E+02   0.171E-01 -.787E+00 0.122E+00   0.215E-03 -.372E-03 -.106E-03
   0.271E+02 0.278E+02 0.148E+02   -.271E+02 -.278E+02 -.160E+02   -.442E-01 -.368E-01 0.105E+01   -.984E-04 -.748E-03 0.297E-04
   0.196E+00 -.753E+00 0.564E+01   -.211E+00 0.842E+00 -.617E+01   0.828E-02 -.949E-01 0.459E+00   -.841E-06 0.225E-03 -.565E-03
   -.268E+02 -.276E+02 0.144E+02   0.267E+02 0.276E+02 -.156E+02   0.892E-01 0.377E-01 0.104E+01   0.473E-03 0.673E-04 0.905E-04
   0.278E+02 0.116E+02 0.268E+02   -.277E+02 -.125E+02 -.268E+02   -.331E-01 0.819E+00 0.933E-01   -.258E-03 -.314E-04 -.370E-03
   0.117E+01 0.752E+01 0.798E+01   -.157E+01 -.750E+01 -.811E+01   0.338E+00 -.206E-01 0.116E+00   -.261E-03 -.251E-03 -.833E-04
   -.756E+01 -.214E+01 0.828E+01   0.753E+01 0.264E+01 -.841E+01   0.305E-01 -.445E+00 0.117E+00   0.279E-03 0.154E-03 -.112E-03
   0.204E+00 0.297E+00 -.267E+01   -.202E+00 -.324E+00 0.296E+01   -.463E-02 0.902E-02 -.248E+00   -.290E-03 0.169E-03 -.304E-04
   -.805E+01 0.820E+01 -.693E+01   0.801E+01 -.815E+01 0.762E+01   0.433E-01 -.589E-01 -.597E+00   0.290E-03 -.120E-03 0.285E-03
   -.405E+02 -.519E+01 -.396E+02   0.413E+02 0.515E+01 0.402E+02   -.735E+00 0.266E-01 -.523E+00   0.339E-03 -.755E-04 0.279E-03
   0.433E+00 -.455E+00 0.330E+01   -.464E+00 0.464E+00 -.345E+01   0.189E-01 -.221E-01 0.118E+00   0.192E-03 0.108E-03 -.318E-04
   0.396E+02 -.398E+02 0.874E+01   -.404E+02 0.405E+02 -.898E+01   0.668E+00 -.643E+00 0.188E+00   -.304E-03 0.304E-03 -.477E-03
   0.109E+02 0.283E+02 0.274E+02   -.117E+02 -.283E+02 -.275E+02   0.735E+00 -.385E-01 0.133E+00   0.168E-03 -.324E-03 0.244E-03
   0.724E+01 0.173E+01 0.722E+01   -.723E+01 -.227E+01 -.729E+01   -.521E-02 0.467E+00 0.629E-01   -.278E-03 -.129E-04 -.233E-03
   -.165E+01 -.771E+01 0.792E+01   0.213E+01 0.770E+01 -.805E+01   -.416E+00 0.782E-03 0.113E+00   -.275E-03 0.264E-03 -.310E-03
   -.250E+00 -.568E+00 -.508E+01   0.262E+00 0.647E+00 0.633E+01   -.182E-01 -.836E-01 -.109E+01   0.402E-03 -.324E-03 0.653E-03
   0.726E+01 0.716E+01 0.729E+00   -.723E+01 -.709E+01 -.100E+01   -.142E-01 -.551E-01 0.235E+00   -.580E-03 -.249E-03 0.404E-03
   0.687E+00 0.661E-02 0.290E+00   -.719E+00 -.292E-01 -.338E+00   0.215E-01 0.467E-02 0.497E-01   -.461E-03 0.590E-03 -.155E-03
   -.706E+01 -.802E+01 0.134E+01   0.700E+01 0.800E+01 -.165E+01   0.530E-01 -.774E-02 0.261E+00   0.532E-03 0.997E-03 0.261E-03
   0.403E+02 0.551E+01 -.392E+02   -.411E+02 -.549E+01 0.398E+02   0.723E+00 -.313E-01 -.504E+00   -.629E-03 -.601E-03 0.421E-03
   -.627E+01 0.747E+01 -.708E+01   0.680E+01 -.738E+01 0.691E+01   -.463E+00 -.923E-01 0.151E+00   -.150E-03 -.234E-04 0.310E-03
   -.734E+01 0.667E+01 -.737E+01   0.727E+01 -.724E+01 0.722E+01   0.688E-01 0.486E+00 0.139E+00   0.374E-03 0.303E-03 0.258E-03
   -.107E+02 -.283E+02 0.267E+02   0.115E+02 0.283E+02 -.268E+02   -.753E+00 0.182E-01 0.896E-01   0.367E-04 0.500E-04 -.340E-03
   0.226E-02 -.627E+00 -.248E+01   -.249E-01 0.695E+00 0.275E+01   0.176E-01 -.753E-01 -.240E+00   0.454E-03 -.417E-04 0.355E-03
   0.795E+01 -.847E+01 -.757E+01   -.796E+01 0.848E+01 0.835E+01   0.142E-01 -.175E-01 -.670E+00   -.273E-03 0.226E-03 -.340E-04
   0.533E+01 0.411E+02 -.391E+02   -.531E+01 -.420E+02 0.397E+02   -.337E-01 0.739E+00 -.487E+00   0.181E-03 -.440E-03 0.343E-03
   0.761E+01 -.653E+01 -.704E+01   -.760E+01 0.705E+01 0.690E+01   -.525E-02 -.486E+00 0.132E+00   -.150E-03 0.202E-03 -.119E-03
   0.676E+01 -.811E+01 -.706E+01   -.730E+01 0.812E+01 0.690E+01   0.471E+00 -.151E-01 0.149E+00   -.389E-04 0.343E-03 0.127E-03
   -.540E+01 -.408E+02 -.393E+02   0.539E+01 0.416E+02 0.399E+02   0.157E-01 -.717E+00 -.521E+00   0.358E-03 0.246E-03 0.147E-03
   0.150E+02 -.154E+02 -.165E+02   -.143E+02 0.148E+02 0.159E+02   -.602E+00 0.570E+00 0.503E+00   0.265E-04 0.309E-03 -.450E-03
   0.793E-01 -.594E+00 -.178E+02   -.843E-01 0.662E+00 0.178E+02   0.657E-03 -.782E-01 -.256E-01   -.319E-03 -.636E-04 0.194E-03
   0.283E+01 -.185E+02 0.189E+01   -.280E+01 0.188E+02 -.191E+01   -.314E-01 -.223E+00 0.953E-02   -.123E-03 0.366E-03 -.520E-03
   -.187E+02 -.185E+02 -.139E+02   0.188E+02 0.185E+02 0.135E+02   -.989E-01 -.578E-01 0.347E+00   0.690E-03 0.465E-03 0.112E-03
   0.412E+00 0.260E+00 -.887E+02   -.451E+00 -.261E+00 0.900E+02   0.311E-01 -.658E-02 -.107E+01   0.250E-03 -.311E-03 0.671E-03
   0.181E+02 0.180E+02 -.139E+02   -.182E+02 -.180E+02 0.136E+02   0.803E-01 0.211E-01 0.337E+00   -.561E-03 -.245E-03 0.227E-03
   -.208E+00 -.410E+00 -.245E+01   0.269E+00 0.463E+00 0.241E+01   -.621E-01 -.657E-01 0.411E-01   -.718E-04 0.211E-03 -.125E-03
   -.194E+02 -.797E+02 0.201E+02   0.206E+02 0.798E+02 -.212E+02   -.103E+01 -.500E-01 0.945E+00   -.707E-04 0.411E-03 -.314E-03
   0.800E+02 0.198E+02 0.199E+02   -.801E+02 -.210E+02 -.209E+02   0.712E-01 0.104E+01 0.922E+00   -.629E-03 0.750E-04 0.852E-05
   -.221E+01 0.174E+02 0.219E+01   0.208E+01 -.175E+02 -.223E+01   0.110E+00 0.661E-01 0.231E-01   -.209E-03 -.214E-03 0.830E-04
   0.127E+02 -.127E+02 0.169E+02   -.121E+02 0.121E+02 -.169E+02   -.436E+00 0.475E+00 0.200E-01   -.758E-03 0.286E-03 -.353E-03
   0.566E+00 0.390E+00 0.172E+02   -.634E+00 -.405E+00 -.175E+02   0.563E-01 -.529E-02 0.216E+00   -.155E-03 0.304E-03 -.691E-03
   0.129E+01 0.726E+00 -.245E+01   -.134E+01 -.113E+01 0.272E+01   0.302E-01 0.330E+00 -.244E+00   -.264E-03 0.557E-03 0.117E-03
   -.153E+02 0.157E+02 -.164E+02   0.146E+02 -.151E+02 0.159E+02   0.585E+00 -.576E+00 0.521E+00   0.540E-03 -.452E-03 0.581E-03
   -.340E+00 -.353E+00 -.175E+02   0.372E+00 0.344E+00 0.175E+02   -.259E-01 -.673E-02 0.390E-02   0.269E-03 0.747E-05 0.124E-03
   -.793E+02 -.193E+02 0.195E+02   0.793E+02 0.205E+02 -.205E+02   -.390E-01 -.102E+01 0.898E+00   0.174E-03 -.844E-04 0.131E-03
   0.199E+02 0.799E+02 0.202E+02   -.211E+02 -.799E+02 -.214E+02   0.106E+01 0.181E-01 0.946E+00   0.853E-04 -.575E-03 -.152E-03
   0.174E+02 -.310E+01 0.199E+01   -.175E+02 0.302E+01 -.201E+01   0.127E+00 0.610E-01 0.490E-02   -.231E-03 -.267E-03 -.260E-03
   -.110E+01 -.160E+01 -.139E+01   -.510E+00 -.146E-02 0.320E+01   0.141E+01 0.138E+01 -.157E+01   0.491E-04 0.149E-04 -.819E-04
   0.533E+00 -.157E+00 0.733E+02   -.566E+00 0.183E+00 -.724E+02   0.250E-01 -.336E-01 -.753E+00   0.244E-03 -.703E-03 0.666E-03
   0.116E+01 0.181E+01 -.109E+01   0.458E+00 -.236E+00 0.285E+01   -.140E+01 -.137E+01 -.153E+01   -.268E-03 -.274E-03 0.539E-04
   0.279E+00 -.316E+00 -.425E+01   -.278E+00 0.325E+00 0.495E+01   -.485E-02 -.267E-01 -.611E+00   -.141E-03 0.375E-03 -.358E-03
   -.210E+01 -.190E+02 -.197E+01   0.221E+01 0.193E+02 0.197E+01   -.995E-01 -.226E+00 -.540E-02   0.208E-03 0.317E-03 0.232E-03
   0.182E+02 0.191E+01 -.210E+01   -.184E+02 -.197E+01 0.210E+01   0.164E+00 0.414E-01 0.932E-02   -.510E-03 -.164E-03 0.147E-03
   -.102E+01 -.397E+00 -.274E+01   0.110E+01 0.723E+00 0.301E+01   -.716E-01 -.291E+00 -.229E+00   -.180E-03 0.725E-04 -.116E-04
   -.178E+02 0.224E+01 0.188E+01   0.180E+02 -.217E+01 -.191E+01   -.147E+00 -.766E-01 0.197E-01   0.199E-03 0.136E-03 -.139E-03
   -.132E+02 0.131E+02 0.168E+02   0.127E+02 -.125E+02 -.168E+02   0.435E+00 -.451E+00 -.198E-01   -.268E-04 -.181E-03 -.242E-03
   -.268E+00 -.644E+00 0.179E+02   0.315E+00 0.687E+00 -.183E+02   -.465E-01 -.525E-01 0.287E+00   0.231E-03 0.316E-04 -.676E-04
   -.178E+02 -.167E+01 -.243E+01   0.180E+02 0.176E+01 0.250E+01   -.130E+00 -.101E+00 -.577E-01   0.495E-03 0.150E-04 0.226E-03
   0.203E+01 0.180E+02 -.188E+01   -.214E+01 -.181E+02 0.186E+01   0.100E+00 0.994E-01 0.146E-01   0.390E-03 -.303E-03 0.530E-03
   -.120E+01 -.155E+01 -.233E+01   0.159E+01 0.165E+01 0.257E+01   -.344E+00 -.102E+00 -.205E+00   -.334E-03 0.333E-03 0.162E-03
   0.616E+00 0.996E+00 -.267E+01   -.968E+00 -.106E+01 0.295E+01   0.311E+00 0.256E-01 -.246E+00   0.282E-03 0.468E-03 0.198E-04
 -----------------------------------------------------------------------------------------------
   -.277E+00 0.118E+01 0.518E+01   0.711E-14 0.455E-12 0.103E-11   0.279E+00 -.172E+01 -.298E+01   -.811E-03 0.703E-03 0.914E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36578      0.03042     -0.01315         0.001307      0.012025     -0.007790
      8.06080      2.72675     -0.01421         0.004229      0.002546     -0.014241
      8.06047      0.03049      2.67647         0.003747      0.003189      0.015031
      0.00756      0.03530      0.00076         0.000256      0.004909     -0.008288
      2.68754      2.71406     -0.01796        -0.008118      0.002716     -0.001862
      5.37766      5.40536     -0.01636         0.002872     -0.006718     -0.005276
      8.05722      8.08593      0.00208         0.001461     -0.017501     -0.009100
      2.68464      0.03660      2.66524        -0.006116      0.016748      0.002822
      5.43133      2.66093      2.59183         0.002401      0.004210      0.007919
      8.05358      5.40718      2.66555         0.006977     -0.000395      0.000551
      5.37359      0.04328      5.35468         0.011463      0.014590     -0.002275
      8.04820      2.72030      5.35344         0.003970     -0.007048      0.007322
      8.05059      0.04400      8.04381         0.004679      0.002124     -0.001258
      0.00437      5.39509     -0.01219        -0.003682     -0.008686     -0.011361
      2.69828      8.08828     -0.01143        -0.012337     -0.008642     -0.003850
      0.01062      2.71033      2.66391         0.005875      0.008552      0.004215
      2.63315      5.45989      2.59420         0.003742     -0.002523      0.001356
      5.37969      8.08231      2.66701         0.008207     -0.012603      0.004835
     -0.01197      0.01558      5.35268        -0.011731     -0.002330      0.002291
      2.58805      2.61296      5.43320         0.000011      0.019301      0.004301
      5.47865      5.50774      5.43608        -0.004055     -0.001095      0.001014
      8.07711      8.10543      5.35443        -0.001437      0.004798     -0.004575
      2.69133      0.01362      8.05971        -0.007017      0.013934      0.008633
      5.37858      2.71355      8.02062         0.006459      0.005849     -0.004267
      8.07729      5.40438      8.05992        -0.000984     -0.017080     -0.000643
      0.00343      8.08795      2.67931         0.002793     -0.007270     -0.003803
      0.01578      5.40089      5.35553         0.006768     -0.003282     -0.001385
      2.69010      8.07580      5.35778        -0.000260     -0.014761     -0.006488
     -0.01155      2.72008      8.05851        -0.000271      0.004234     -0.000289
      2.68484      5.40633      8.02362        -0.002624     -0.004372     -0.005436
      5.37280      8.10470      8.06149         0.004421     -0.011891     -0.006310
      0.01281      8.08072      8.04542        -0.001063     -0.011734      0.008089
      9.39643      4.05225      4.01879         0.006002      0.001838      0.000869
      1.30180      6.79396      4.04790        -0.003041     -0.000225      0.005000
      1.32988      4.02879      6.73080        -0.001908      0.009166     -0.008511
      6.75904      6.78707      4.03609        -0.004831      0.001697     -0.004205
      9.39843      9.41903      4.01874        -0.000507      0.002088      0.006381
      1.31150      1.33477      4.03405         0.002926     -0.001448      0.000279
      6.73880      4.09525      6.73161        -0.002734     -0.000348      0.011544
      9.42249      6.74097      6.69955        -0.001870     -0.000072     -0.001438
      1.34984      9.39676      6.70054         0.004489      0.009556     -0.003145
      9.39930      4.06371      9.38016        -0.000868     -0.003053      0.011508
      1.35748      6.73539      9.35173         0.003830     -0.009155      0.004543
      1.28533      4.02290      1.27470        -0.010244     -0.000684      0.009796
      4.03279      9.42214      4.02210        -0.004617      0.004860     -0.004840
      6.76610      1.32762      4.04381        -0.003995      0.007671     -0.003839
      4.05935      6.76246      6.73753         0.000434      0.008545     -0.003193
      6.71118      9.45824      6.69732         0.003496      0.000136      0.004259
      9.37088      1.38133      6.69778         0.003861     -0.001350     -0.001489
      4.03134      4.05279      9.27150        -0.001788      0.003497     -0.007141
      6.72016      6.74497      9.39511         0.000061      0.007850     -0.000669
      9.39813      9.43017      9.38048        -0.005005     -0.004560      0.014985
      1.34610      1.36996      9.39370        -0.003623     -0.009563     -0.008596
      6.78118      4.09777      1.27515         0.001303      0.004649      0.009533
      9.37814      6.73528      1.33921         0.005023     -0.003840      0.001596
      1.35118      9.44760      1.33698         0.002988     -0.004012      0.006667
      4.00362      1.35130      6.73125         0.004218      0.007460      0.001940
      4.03191      9.41893      9.38447         0.003583      0.002980      0.004038
      6.70561      1.38309      9.34740         0.002937     -0.000924      0.008164
      4.07101      6.81013      1.27964         0.002506      0.005624     -0.003710
      6.71094      9.40545      1.33772         0.002861     -0.010259      0.000824
      9.41613      1.37574      1.33702        -0.001780     -0.000790      0.002091
      3.99323      1.31108      1.27626        -0.005177      0.003877     -0.005174
      6.75745      1.33372      1.28153        -0.001589     -0.007021     -0.003573
      9.39918      4.05435      1.34119        -0.000907     -0.000342      0.007737
      9.40055      1.37332      4.01899        -0.001504      0.001759     -0.004805
      1.34922      1.37870      1.35013        -0.003419     -0.015574     -0.006396
      4.03295      4.06125      1.29096         0.001478      0.002290     -0.006502
      6.71393      6.74007      1.35104         0.005941      0.002048     -0.004751
      9.39782      9.42094      1.33333        -0.006370     -0.002671      0.005362
      3.98161      1.48873      4.05716        -0.002181      0.005842     -0.002574
      6.60076      4.11544      4.05672         0.005913      0.007183     -0.003924
      9.39914      6.73120      4.02106        -0.000880     -0.001470     -0.002913
      6.68964      1.40820      6.68554         0.003669     -0.008389      0.012007
      9.40025      4.06146      6.69843        -0.000572     -0.005227     -0.004417
      9.39571      1.37994      9.38316        -0.003975     -0.014773     -0.005963
      1.30504      6.78829      1.28621         0.001887      0.005819     -0.000862
      4.03121      9.42469      1.34466         0.007194      0.002288      0.001049
      1.46272      4.00639      4.05493        -0.004011     -0.000844     -0.006498
      4.08668      6.62929      4.06136        -0.002487      0.006874     -0.013077
      6.71110      9.42388      4.01918        -0.003951      0.011330     -0.004834
      1.31646      1.34160      6.72299        -0.001876     -0.008567     -0.006884
      4.03495      4.05811      6.41526        -0.000143     -0.000497     -0.005087
      6.74727      6.78466      6.72609         0.005837      0.001157     -0.001516
      9.39787      9.42733      6.70148        -0.001074     -0.005270     -0.001453
      4.03518      1.37331      9.36830         0.001152      0.002376      0.002389
      6.71222      4.05581      9.36669        -0.003917      0.003852      0.017442
      9.40298      6.74772      9.38510        -0.004231     -0.001371      0.008671
      1.35401      9.42508      4.01967        -0.001077      0.001838      0.002509
      1.36969      6.71602      6.69092        -0.000913      0.005474     -0.002596
      4.03170      9.42106      6.70215        -0.002039      0.003767     -0.005713
      1.35304      4.06229      9.36802        -0.008233     -0.008343      0.002869
      4.03004      6.73273      9.37317         0.007400      0.012795      0.002278
      6.71689      9.42764      9.38312        -0.004867     -0.000364      0.008038
      1.34815      9.42046      9.38429        -0.000733     -0.008972      0.006043
 -----------------------------------------------------------------------------------
    total drift:                                0.068399     -0.686602      0.019826


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25889191 eV

  energy  without entropy=    -1021.25889191  energy(sigma->0) =    -1021.25889191

 d Force = 0.7759395E-03[ 0.184E-03, 0.137E-02]  d Energy = 0.7926634E-03-0.167E-04
 d Force =-0.6044012E+00[-0.618E+00,-0.591E+00]  d Ewald  =-0.6044013E+00 0.784E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9710: real time      3.9729


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000793  1 .order   -0.000776   -0.001368   -0.000184
  (g-gl).g = 0.106E-02      g.g   = 0.107E-02  gl.gl    = 0.233E-02
 g(Force)  = 0.107E-02   g(Stress)= 0.000E+00 ortho     = 0.264E-04
 gamma     =   0.45540
 trial     =   1.26068
 opt step  =   1.43883  (harmonic =   1.45606) maximal distance =0.00210739
 next E    = -1021.258905   (d E  =  -0.00081)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0275: real time      0.1404
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64493.31 KBytes
  max/ min on nodes  :       4803.25       3672.81

    ORTHCH:  cpu time      0.2127: real time      0.2127
     LOOP+:  cpu time    381.5420: real time    382.0520


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2662: real time      0.2662
    SETDIJ:  cpu time      3.7097: real time      3.7117
     EDDAV:  cpu time     25.9022: real time     25.9206
       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     29.9580: real time     29.9785

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2426841E-03  (-0.1509745E-02)
 number of electron     762.0000039 magnetization       0.0000000
 augmentation part      -16.2529311 magnetization      -0.0000431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.53605612
  -Hartree energ DENC   =    -10757.48955509
  -exchange      EXHF   =      2069.63922673
  -V(xc)+E(xc)   XCENC  =      1528.30811661
  PAW double counting   =     61011.49489936   -60403.60937004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17886827
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25864881 eV

  energy without entropy =    -1021.25864881  energy(sigma->0) =    -1021.25864881
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2965
    SETDIJ:  cpu time      3.6953: real time      3.6974
     EDDAV:  cpu time     27.3572: real time     27.3778
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4139: real time     31.4524

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.2424802E-03  (-0.1109212E-03)
 number of electron     762.0000039 magnetization       0.0000000
 augmentation part      -16.2528996 magnetization      -0.0000251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.53605612
  -Hartree energ DENC   =    -10757.48693930
  -exchange      EXHF   =      2069.63905168
  -V(xc)+E(xc)   XCENC  =      1528.30810868
  PAW double counting   =     61011.53407568   -60403.64871943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.18137048
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25889129 eV

  energy without entropy =    -1021.25889129  energy(sigma->0) =    -1021.25889129
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2949
    SETDIJ:  cpu time      3.7152: real time      3.7165
     EDDAV:  cpu time     27.7624: real time     27.7819
       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     31.8336: real time     31.8717

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.1862178E-04  (-0.1099562E-04)
 number of electron     762.0000039 magnetization       0.0000000
 augmentation part      -16.2529633 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.53605612
  -Hartree energ DENC   =    -10757.48759359
  -exchange      EXHF   =      2069.63916832
  -V(xc)+E(xc)   XCENC  =      1528.30811545
  PAW double counting   =     61011.55936749   -60403.67412406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.18074540
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25890991 eV

  energy without entropy =    -1021.25890991  energy(sigma->0) =    -1021.25890991
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2958
    SETDIJ:  cpu time      3.6980: real time      3.6999
     EDDAV:  cpu time     27.9836: real time     28.0025
       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     32.0409: real time     32.0773

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.1899912E-06  (-0.2768351E-05)
 number of electron     762.0000039 magnetization       0.0000000
 augmentation part      -16.2529484 magnetization       0.0000199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.53605612
  -Hartree energ DENC   =    -10757.48933541
  -exchange      EXHF   =      2069.63977362
  -V(xc)+E(xc)   XCENC  =      1528.30825869
  PAW double counting   =     61011.57565354   -60403.69034629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17981574
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25890972 eV

  energy without entropy =    -1021.25890972  energy(sigma->0) =    -1021.25890972
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2772: real time      0.2945
    SETDIJ:  cpu time      3.6978: real time      3.6997
     EDDAV:  cpu time     26.6224: real time     26.6402
       DOS:  cpu time      0.0012: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.5986: real time     30.6354

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.5174475E-06  (-0.8383814E-06)
 number of electron     762.0000039 magnetization       0.0000000
 augmentation part      -16.2529484 magnetization       0.0000199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.53605612
  -Hartree energ DENC   =    -10757.48959586
  -exchange      EXHF   =      2069.63963078
  -V(xc)+E(xc)   XCENC  =      1528.30827898
  PAW double counting   =     61011.58607853   -60403.70080960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17939495
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25891024 eV

  energy without entropy =    -1021.25891024  energy(sigma->0) =    -1021.25891024
  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 -73.5996       2 -73.5970       3 -73.6185       4 -73.6568       5 -73.6553
       6 -73.6491       7 -73.6659       8 -73.6521       9 -69.8336      10 -73.6502
      11 -73.7364      12 -73.7352      13 -73.6845      14 -73.5936      15 -73.5939
      16 -73.6496      17 -69.8310      18 -73.6451      19 -73.6610      20 -73.5266
      21 -73.5236      22 -73.6547      23 -73.6763      24 -73.7032      25 -73.6720
      26 -73.6153      27 -73.7342      28 -73.7358      29 -73.6738      30 -73.7024
      31 -73.6752      32 -73.6761      33 -61.2891      34 -61.1741      35 -61.3225
      36 -61.3035      37 -61.3796      38 -61.3084      39 -61.3202      40 -61.2526
      41 -61.2612      42 -61.3668      43 -61.2109      44 -61.1343      45 -61.2897
      46 -61.1703      47 -61.3245      48 -61.2518      49 -61.2521      50 -61.2975
      51 -61.2682      52 -61.2159      53 -61.2638      54 -61.1437      55 -61.2248
      56 -61.2239      57 -61.3258      58 -61.3819      59 -61.2174      60 -61.1379
      61 -61.2329      62 -61.2257      63 -61.1435      64 -61.2853      65 -61.1770
      66 -61.2111      67 -61.2408      68 -61.0192      69 -61.2360      70 -61.2859
      71 -61.1522      72 -61.1507      73 -61.2114      74 -61.3290      75 -61.2487
      76 -61.2971      77 -61.2888      78 -61.1851      79 -61.1430      80 -61.1506
      81 -61.2136      82 -61.4819      83 -61.2488      84 -61.4862      85 -61.3194
      86 -61.2095      87 -61.2042      88 -61.2979      89 -61.2151      90 -61.3232
      91 -61.2566      92 -61.2115      93 -61.2096      94 -61.3002      95 -61.2961



 E-fermi :   7.9607     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9389921672

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5290      1.00000
      2     -30.3867      1.00000
      3     -30.3851      1.00000
      4     -30.3781      1.00000
      5     -30.3753      1.00000
      6     -30.3720      1.00000
      7     -30.3420      1.00000
      8     -30.3169      1.00000
      9     -30.3113      1.00000
     10     -30.3103      1.00000
     11     -30.3096      1.00000
     12     -30.3006      1.00000
     13     -30.2979      1.00000
     14     -30.2862      1.00000
     15     -30.2820      1.00000
     16     -30.2786      1.00000
     17     -30.2723      1.00000
     18     -30.2646      1.00000
     19     -30.2619      1.00000
     20     -30.2583      1.00000
     21     -30.2522      1.00000
     22     -30.2251      1.00000
     23     -30.2194      1.00000
     24     -30.2113      1.00000
     25     -30.2068      1.00000
     26     -30.1928      1.00000
     27     -30.1893      1.00000
     28     -30.1860      1.00000
     29     -30.1790      1.00000
     30     -30.1650      1.00000
     31     -28.3545      1.00000
     32     -27.9241      1.00000
     33     -16.1041      1.00000
     34     -16.0434      1.00000
     35     -16.0385      1.00000
     36     -15.7732      1.00000
     37     -15.6941      1.00000
     38     -15.6859      1.00000
     39     -15.6775      1.00000
     40     -15.4104      1.00000
     41     -15.3110      1.00000
     42     -15.2966      1.00000
     43     -15.2810      1.00000
     44     -15.2769      1.00000
     45     -15.2527      1.00000
     46     -15.2477      1.00000
     47     -15.2379      1.00000
     48     -15.2105      1.00000
     49     -15.1819      1.00000
     50     -15.1761      1.00000
     51     -15.1644      1.00000
     52     -15.1638      1.00000
     53     -15.1568      1.00000
     54     -15.1482      1.00000
     55     -15.1431      1.00000
     56     -15.1399      1.00000
     57     -15.1375      1.00000
     58     -15.1353      1.00000
     59     -15.1176      1.00000
     60     -15.1058      1.00000
     61     -15.1013      1.00000
     62     -15.0951      1.00000
     63     -15.0758      1.00000
     64     -15.0153      1.00000
     65     -15.0065      1.00000
     66     -14.9250      1.00000
     67     -14.8959      1.00000
     68     -14.8715      1.00000
     69     -14.5851      1.00000
     70     -14.4448      1.00000
     71     -14.4413      1.00000
     72     -14.4312      1.00000
     73     -14.3781      1.00000
     74     -14.3457      1.00000
     75     -14.3440      1.00000
     76     -14.3164      1.00000
     77     -14.2686      1.00000
     78     -14.2643      1.00000
     79     -14.2558      1.00000
     80     -14.2282      1.00000
     81     -13.8400      1.00000
     82     -13.2826      1.00000
     83     -13.1841      1.00000
     84     -13.1719      1.00000
     85     -13.1565      1.00000
     86     -13.1550      1.00000
     87     -13.1181      1.00000
     88     -13.1148      1.00000
     89     -12.9948      1.00000
     90     -12.7786      1.00000
     91     -12.7753      1.00000
     92     -12.7616      1.00000
     93     -12.7372      1.00000
     94     -12.7366      1.00000
     95     -12.3365      1.00000
     96     -12.0672      1.00000
     97     -12.0619      1.00000
     98     -12.0409      1.00000
     99     -12.0385      1.00000
    100     -12.0371      1.00000
    101     -12.0340      1.00000
    102     -12.0024      1.00000
    103     -11.9798      1.00000
    104     -11.9664      1.00000
    105     -11.9502      1.00000
    106     -11.8957      1.00000
    107     -11.8782      1.00000
    108     -11.7085      1.00000
    109     -11.6997      1.00000
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    111     -11.6889      1.00000
    112     -11.6776      1.00000
    113     -11.6719      1.00000
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    115     -11.6608      1.00000
    116     -11.6603      1.00000
    117     -11.6466      1.00000
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    119     -11.6235      1.00000
    120     -11.6215      1.00000
    121     -11.6147      1.00000
    122     -11.6116      1.00000
    123     -11.6072      1.00000
    124     -11.6041      1.00000
    125     -11.6003      1.00000
    126     -11.5943      1.00000
    127     -11.5931      1.00000
    128     -11.5915      1.00000
    129     -11.5901      1.00000
    130     -11.5890      1.00000
    131     -11.5815      1.00000
    132     -11.5663      1.00000
    133     -11.5627      1.00000
    134     -11.3986      1.00000
    135     -11.3835      1.00000
    136     -11.3476      1.00000
    137     -11.3253      1.00000
    138     -11.0425      1.00000
    139     -11.0012      1.00000
    140     -10.9327      1.00000
    141     -10.9286      1.00000
    142     -10.6871      1.00000
    143     -10.3805      1.00000
    144     -10.0781      1.00000
    145     -10.0741      1.00000
    146     -10.0518      1.00000
    147     -10.0289      1.00000
    148     -10.0152      1.00000
    149      -9.9823      1.00000
    150      -9.9608      1.00000
    151      -9.9376      1.00000
    152      -9.9349      1.00000
    153      -9.9114      1.00000
    154      -9.8470      1.00000
    155      -9.6496      1.00000
    156      -9.6065      1.00000
    157      -9.5714      1.00000
    158      -9.5638      1.00000
    159      -9.5587      1.00000
    160      -9.5170      1.00000
    161      -9.5076      1.00000
    162      -9.4987      1.00000
    163      -9.4969      1.00000
    164      -9.4430      1.00000
    165      -9.4333      1.00000
    166      -9.4289      1.00000
    167      -9.4209      1.00000
    168      -9.3713      1.00000
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    170      -9.3523      1.00000
    171      -9.2925      1.00000
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    173      -9.2766      1.00000
    174      -9.2505      1.00000
    175      -9.2415      1.00000
    176      -9.2308      1.00000
    177      -9.2123      1.00000
    178      -9.1622      1.00000
    179      -9.0222      1.00000
    180      -9.0202      1.00000
    181      -9.0116      1.00000
    182      -8.8705      1.00000
    183      -8.8687      1.00000
    184      -8.7884      1.00000
    185      -8.6082      1.00000
    186      -8.4306      1.00000
    187      -8.4095      1.00000
    188      -8.4085      1.00000
    189      -7.7810      1.00000
    190      -7.6759      1.00000
    191      -7.6682      1.00000
    192       0.2618      1.00000
    193       0.2628      1.00000
    194       0.2682      1.00000
    195       0.2692      1.00000
    196       0.2757      1.00000
    197       0.2866      1.00000
    198       1.1707      1.00000
    199       1.1887      1.00000
    200       1.1932      1.00000
    201       1.2016      1.00000
    202       1.2198      1.00000
    203       1.2507      1.00000
    204       1.2530      1.00000
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    206       1.2608      1.00000
    207       1.2625      1.00000
    208       1.2888      1.00000
    209       1.3237      1.00000
    210       1.3261      1.00000
    211       1.3324      1.00000
    212       1.3434      1.00000
    213       1.3452      1.00000
    214       1.3516      1.00000
    215       1.3594      1.00000
    216       1.3739      1.00000
    217       1.3749      1.00000
    218       1.3869      1.00000
    219       1.4048      1.00000
    220       1.4253      1.00000
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    222       1.4630      1.00000
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    234       1.6824      1.00000
    235       1.6847      1.00000
    236       1.6950      1.00000
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    238       1.7198      1.00000
    239       1.7223      1.00000
    240       1.7267      1.00000
    241       1.7287      1.00000
    242       1.7435      1.00000
    243       1.7469      1.00000
    244       1.7930      1.00000
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    248       1.8721      1.00000
    249       1.8980      1.00000
    250       1.9138      1.00000
    251       1.9819      1.00000
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    253       2.0120      1.00000
    254       2.0149      1.00000
    255       2.0305      1.00000
    256       2.0404      1.00000
    257       2.0975      1.00000
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    267       2.4989      1.00000
    268       2.5071      1.00000
    269       2.5123      1.00000
    270       2.5167      1.00000
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    273       2.5509      1.00000
    274       2.5656      1.00000
    275       2.6666      1.00000
    276       2.6879      1.00000
    277       2.6971      1.00000
    278       2.8861      1.00000
    279       2.9642      1.00000
    280       2.9742      1.00000
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    282       3.0049      1.00000
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    294       3.2020      1.00000
    295       3.2209      1.00000
    296       3.2379      1.00000
    297       3.2402      1.00000
    298       3.2725      1.00000
    299       3.2788      1.00000
    300       3.2836      1.00000
    301       3.3017      1.00000
    302       3.3076      1.00000
    303       3.3107      1.00000
    304       3.3241      1.00000
    305       3.3295      1.00000
    306       3.3345      1.00000
    307       3.3403      1.00000
    308       3.3628      1.00000
    309       3.3656      1.00000
    310       3.3803      1.00000
    311       3.3815      1.00000
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    314       3.4507      1.00000
    315       3.4617      1.00000
    316       3.4622      1.00000
    317       3.4726      1.00000
    318       3.5219      1.00000
    319       3.5243      1.00000
    320       3.5341      1.00000
    321       3.5536      1.00000
    322       3.5812      1.00000
    323       3.6036      1.00000
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    327       3.6718      1.00000
    328       3.7144      1.00000
    329       3.7229      1.00000
    330       3.7372      1.00000
    331       3.7503      1.00000
    332       3.7917      1.00000
    333       3.7943      1.00000
    334       3.8032      1.00000
    335       3.8419      1.00000
    336       3.8466      1.00000
    337       3.8507      1.00000
    338       3.8724      1.00000
    339       3.8764      1.00000
    340       3.8806      1.00000
    341       3.8840      1.00000
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    354       4.0961      1.00000
    355       4.1051      1.00000
    356       4.1105      1.00000
    357       4.3194      1.00000
    358       4.3624      1.00000
    359       4.3935      1.00000
    360       4.4050      1.00000
    361       4.4065      1.00000
    362       4.4219      1.00000
    363       4.4421      1.00000
    364       4.4515      1.00000
    365       4.4633      1.00000
    366       4.4674      1.00000
    367       4.4691      1.00000
    368       4.4842      1.00000
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    381       7.7091      1.00000
    382       8.4646      0.00000
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    387       8.5654      0.00000
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    390       8.5718      0.00000
    391       8.5884      0.00000
    392       8.6219      0.00000
    393       8.6297      0.00000
    394       8.6395      0.00000
    395       8.6426      0.00000
    396       8.6429      0.00000
    397       8.6485      0.00000
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    400       8.6541      0.00000
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    415       8.7695      0.00000
    416       8.7700      0.00000
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    419       8.7766      0.00000
    420       8.7772      0.00000
    421       8.7801      0.00000
    422       8.7838      0.00000
    423       8.7851      0.00000
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    432       8.8134      0.00000
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    450       8.9017      0.00000
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    452       8.9289      0.00000
    453       8.9371      0.00000
    454       8.9501      0.00000
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    461       8.9776      0.00000
    462       8.9789      0.00000
    463       8.9824      0.00000
    464       8.9845      0.00000
 Fermi energy:         7.9606935712

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5290      1.00000
      2     -30.3866      1.00000
      3     -30.3851      1.00000
      4     -30.3781      1.00000
      5     -30.3753      1.00000
      6     -30.3720      1.00000
      7     -30.3420      1.00000
      8     -30.3169      1.00000
      9     -30.3113      1.00000
     10     -30.3103      1.00000
     11     -30.3095      1.00000
     12     -30.3005      1.00000
     13     -30.2978      1.00000
     14     -30.2862      1.00000
     15     -30.2820      1.00000
     16     -30.2786      1.00000
     17     -30.2718      1.00000
     18     -30.2641      1.00000
     19     -30.2627      1.00000
     20     -30.2583      1.00000
     21     -30.2524      1.00000
     22     -30.2251      1.00000
     23     -30.2195      1.00000
     24     -30.2113      1.00000
     25     -30.2068      1.00000
     26     -30.1922      1.00000
     27     -30.1891      1.00000
     28     -30.1858      1.00000
     29     -30.1796      1.00000
     30     -30.1654      1.00000
     31     -28.3524      1.00000
     32     -27.9263      1.00000
     33     -16.1041      1.00000
     34     -16.0434      1.00000
     35     -16.0385      1.00000
     36     -15.7732      1.00000
     37     -15.6940      1.00000
     38     -15.6859      1.00000
     39     -15.6775      1.00000
     40     -15.4104      1.00000
     41     -15.3110      1.00000
     42     -15.2966      1.00000
     43     -15.2810      1.00000
     44     -15.2770      1.00000
     45     -15.2525      1.00000
     46     -15.2478      1.00000
     47     -15.2379      1.00000
     48     -15.2105      1.00000
     49     -15.1819      1.00000
     50     -15.1760      1.00000
     51     -15.1644      1.00000
     52     -15.1639      1.00000
     53     -15.1568      1.00000
     54     -15.1482      1.00000
     55     -15.1431      1.00000
     56     -15.1400      1.00000
     57     -15.1375      1.00000
     58     -15.1353      1.00000
     59     -15.1176      1.00000
     60     -15.1058      1.00000
     61     -15.1009      1.00000
     62     -15.0951      1.00000
     63     -15.0759      1.00000
     64     -15.0154      1.00000
     65     -15.0064      1.00000
     66     -14.9240      1.00000
     67     -14.8970      1.00000
     68     -14.8716      1.00000
     69     -14.5851      1.00000
     70     -14.4448      1.00000
     71     -14.4413      1.00000
     72     -14.4311      1.00000
     73     -14.3781      1.00000
     74     -14.3456      1.00000
     75     -14.3439      1.00000
     76     -14.3164      1.00000
     77     -14.2688      1.00000
     78     -14.2644      1.00000
     79     -14.2555      1.00000
     80     -14.2284      1.00000
     81     -13.8401      1.00000
     82     -13.2826      1.00000
     83     -13.1841      1.00000
     84     -13.1720      1.00000
     85     -13.1564      1.00000
     86     -13.1552      1.00000
     87     -13.1181      1.00000
     88     -13.1147      1.00000
     89     -12.9948      1.00000
     90     -12.7787      1.00000
     91     -12.7751      1.00000
     92     -12.7618      1.00000
     93     -12.7372      1.00000
     94     -12.7365      1.00000
     95     -12.3365      1.00000
     96     -12.0671      1.00000
     97     -12.0619      1.00000
     98     -12.0410      1.00000
     99     -12.0389      1.00000
    100     -12.0365      1.00000
    101     -12.0342      1.00000
    102     -12.0024      1.00000
    103     -11.9799      1.00000
    104     -11.9664      1.00000
    105     -11.9500      1.00000
    106     -11.8956      1.00000
    107     -11.8784      1.00000
    108     -11.7085      1.00000
    109     -11.6997      1.00000
    110     -11.6967      1.00000
    111     -11.6889      1.00000
    112     -11.6775      1.00000
    113     -11.6719      1.00000
    114     -11.6618      1.00000
    115     -11.6606      1.00000
    116     -11.6602      1.00000
    117     -11.6466      1.00000
    118     -11.6385      1.00000
    119     -11.6235      1.00000
    120     -11.6215      1.00000
    121     -11.6147      1.00000
    122     -11.6115      1.00000
    123     -11.6071      1.00000
    124     -11.6040      1.00000
    125     -11.6002      1.00000
    126     -11.5941      1.00000
    127     -11.5931      1.00000
    128     -11.5916      1.00000
    129     -11.5904      1.00000
    130     -11.5891      1.00000
    131     -11.5816      1.00000
    132     -11.5664      1.00000
    133     -11.5627      1.00000
    134     -11.3986      1.00000
    135     -11.3837      1.00000
    136     -11.3482      1.00000
    137     -11.3245      1.00000
    138     -11.0424      1.00000
    139     -10.9995      1.00000
    140     -10.9323      1.00000
    141     -10.9303      1.00000
    142     -10.6863      1.00000
    143     -10.3816      1.00000
    144     -10.0782      1.00000
    145     -10.0741      1.00000
    146     -10.0517      1.00000
    147     -10.0290      1.00000
    148     -10.0154      1.00000
    149      -9.9826      1.00000
    150      -9.9620      1.00000
    151      -9.9369      1.00000
    152      -9.9355      1.00000
    153      -9.9102      1.00000
    154      -9.8472      1.00000
    155      -9.6491      1.00000
    156      -9.6067      1.00000
    157      -9.5712      1.00000
    158      -9.5639      1.00000
    159      -9.5590      1.00000
    160      -9.5170      1.00000
    161      -9.5077      1.00000
    162      -9.4986      1.00000
    163      -9.4969      1.00000
    164      -9.4430      1.00000
    165      -9.4335      1.00000
    166      -9.4286      1.00000
    167      -9.4211      1.00000
    168      -9.3713      1.00000
    169      -9.3687      1.00000
    170      -9.3523      1.00000
    171      -9.2939      1.00000
    172      -9.2893      1.00000
    173      -9.2766      1.00000
    174      -9.2519      1.00000
    175      -9.2417      1.00000
    176      -9.2290      1.00000
    177      -9.2126      1.00000
    178      -9.1622      1.00000
    179      -9.0227      1.00000
    180      -9.0162      1.00000
    181      -9.0124      1.00000
    182      -8.8746      1.00000
    183      -8.8690      1.00000
    184      -8.7847      1.00000
    185      -8.6094      1.00000
    186      -8.4306      1.00000
    187      -8.4098      1.00000
    188      -8.4083      1.00000
    189      -7.7811      1.00000
    190      -7.6760      1.00000
    191      -7.6683      1.00000
    192       0.2619      1.00000
    193       0.2627      1.00000
    194       0.2682      1.00000
    195       0.2692      1.00000
    196       0.2756      1.00000
    197       0.2865      1.00000
    198       1.1707      1.00000
    199       1.1891      1.00000
    200       1.1929      1.00000
    201       1.2018      1.00000
    202       1.2196      1.00000
    203       1.2507      1.00000
    204       1.2530      1.00000
    205       1.2562      1.00000
    206       1.2608      1.00000
    207       1.2625      1.00000
    208       1.2888      1.00000
    209       1.3237      1.00000
    210       1.3262      1.00000
    211       1.3324      1.00000
    212       1.3434      1.00000
    213       1.3451      1.00000
    214       1.3516      1.00000
    215       1.3595      1.00000
    216       1.3739      1.00000
    217       1.3749      1.00000
    218       1.3869      1.00000
    219       1.4047      1.00000
    220       1.4254      1.00000
    221       1.4601      1.00000
    222       1.4636      1.00000
    223       1.4682      1.00000
    224       1.5871      1.00000
    225       1.5935      1.00000
    226       1.6024      1.00000
    227       1.6290      1.00000
    228       1.6327      1.00000
    229       1.6388      1.00000
    230       1.6409      1.00000
    231       1.6457      1.00000
    232       1.6754      1.00000
    233       1.6772      1.00000
    234       1.6825      1.00000
    235       1.6849      1.00000
    236       1.6951      1.00000
    237       1.6965      1.00000
    238       1.7198      1.00000
    239       1.7224      1.00000
    240       1.7267      1.00000
    241       1.7287      1.00000
    242       1.7435      1.00000
    243       1.7469      1.00000
    244       1.7930      1.00000
    245       1.8148      1.00000
    246       1.8215      1.00000
    247       1.8614      1.00000
    248       1.8719      1.00000
    249       1.8980      1.00000
    250       1.9138      1.00000
    251       1.9819      1.00000
    252       1.9870      1.00000
    253       2.0120      1.00000
    254       2.0149      1.00000
    255       2.0305      1.00000
    256       2.0404      1.00000
    257       2.0972      1.00000
    258       2.1062      1.00000
    259       2.1306      1.00000
    260       2.1517      1.00000
    261       2.1883      1.00000
    262       2.1905      1.00000
    263       2.2429      1.00000
    264       2.2509      1.00000
    265       2.2540      1.00000
    266       2.4908      1.00000
    267       2.4989      1.00000
    268       2.5072      1.00000
    269       2.5122      1.00000
    270       2.5167      1.00000
    271       2.5196      1.00000
    272       2.5417      1.00000
    273       2.5509      1.00000
    274       2.5656      1.00000
    275       2.6666      1.00000
    276       2.6876      1.00000
    277       2.6974      1.00000
    278       2.8861      1.00000
    279       2.9642      1.00000
    280       2.9742      1.00000
    281       2.9797      1.00000
    282       3.0049      1.00000
    283       3.0193      1.00000
    284       3.0357      1.00000
    285       3.0454      1.00000
    286       3.0738      1.00000
    287       3.0870      1.00000
    288       3.1160      1.00000
    289       3.1347      1.00000
    290       3.1353      1.00000
    291       3.1634      1.00000
    292       3.1839      1.00000
    293       3.1975      1.00000
    294       3.2020      1.00000
    295       3.2208      1.00000
    296       3.2378      1.00000
    297       3.2403      1.00000
    298       3.2726      1.00000
    299       3.2788      1.00000
    300       3.2836      1.00000
    301       3.3018      1.00000
    302       3.3077      1.00000
    303       3.3107      1.00000
    304       3.3240      1.00000
    305       3.3293      1.00000
    306       3.3344      1.00000
    307       3.3406      1.00000
    308       3.3627      1.00000
    309       3.3655      1.00000
    310       3.3803      1.00000
    311       3.3818      1.00000
    312       3.3902      1.00000
    313       3.4472      1.00000
    314       3.4507      1.00000
    315       3.4616      1.00000
    316       3.4622      1.00000
    317       3.4726      1.00000
    318       3.5219      1.00000
    319       3.5244      1.00000
    320       3.5341      1.00000
    321       3.5536      1.00000
    322       3.5813      1.00000
    323       3.6042      1.00000
    324       3.6139      1.00000
    325       3.6244      1.00000
    326       3.6300      1.00000
    327       3.6717      1.00000
    328       3.7144      1.00000
    329       3.7238      1.00000
    330       3.7363      1.00000
    331       3.7504      1.00000
    332       3.7918      1.00000
    333       3.7942      1.00000
    334       3.8032      1.00000
    335       3.8418      1.00000
    336       3.8473      1.00000
    337       3.8501      1.00000
    338       3.8722      1.00000
    339       3.8767      1.00000
    340       3.8804      1.00000
    341       3.8841      1.00000
    342       3.9055      1.00000
    343       3.9073      1.00000
    344       3.9080      1.00000
    345       3.9125      1.00000
    346       3.9153      1.00000
    347       3.9375      1.00000
    348       3.9453      1.00000
    349       3.9482      1.00000
    350       3.9827      1.00000
    351       4.0005      1.00000
    352       4.0046      1.00000
    353       4.0167      1.00000
    354       4.0961      1.00000
    355       4.1050      1.00000
    356       4.1107      1.00000
    357       4.3194      1.00000
    358       4.3626      1.00000
    359       4.3933      1.00000
    360       4.4048      1.00000
    361       4.4067      1.00000
    362       4.4217      1.00000
    363       4.4420      1.00000
    364       4.4514      1.00000
    365       4.4637      1.00000
    366       4.4674      1.00000
    367       4.4688      1.00000
    368       4.4842      1.00000
    369       4.6434      1.00000
    370       4.6454      1.00000
    371       4.6532      1.00000
    372       4.7078      1.00000
    373       4.7275      1.00000
    374       4.7284      1.00000
    375       4.7298      1.00000
    376       4.7417      1.00000
    377       4.7624      1.00000
    378       4.7764      1.00000
    379       4.7811      1.00000
    380       4.7890      1.00000
    381       7.7109      1.00000
    382       8.4646      0.00000
    383       8.4673      0.00000
    384       8.4820      0.00000
    385       8.4944      0.00000
    386       8.5514      0.00000
    387       8.5656      0.00000
    388       8.5659      0.00000
    389       8.5711      0.00000
    390       8.5717      0.00000
    391       8.5884      0.00000
    392       8.6219      0.00000
    393       8.6298      0.00000
    394       8.6396      0.00000
    395       8.6426      0.00000
    396       8.6428      0.00000
    397       8.6493      0.00000
    398       8.6528      0.00000
    399       8.6531      0.00000
    400       8.6546      0.00000
    401       8.6549      0.00000
    402       8.6593      0.00000
    403       8.6750      0.00000
    404       8.6772      0.00000
    405       8.6806      0.00000
    406       8.6834      0.00000
    407       8.6968      0.00000
    408       8.7027      0.00000
    409       8.7121      0.00000
    410       8.7153      0.00000
    411       8.7380      0.00000
    412       8.7443      0.00000
    413       8.7568      0.00000
    414       8.7633      0.00000
    415       8.7694      0.00000
    416       8.7700      0.00000
    417       8.7720      0.00000
    418       8.7741      0.00000
    419       8.7766      0.00000
    420       8.7772      0.00000
    421       8.7801      0.00000
    422       8.7839      0.00000
    423       8.7851      0.00000
    424       8.7868      0.00000
    425       8.7888      0.00000
    426       8.7891      0.00000
    427       8.7915      0.00000
    428       8.7921      0.00000
    429       8.7953      0.00000
    430       8.8019      0.00000
    431       8.8091      0.00000
    432       8.8134      0.00000
    433       8.8194      0.00000
    434       8.8215      0.00000
    435       8.8248      0.00000
    436       8.8311      0.00000
    437       8.8389      0.00000
    438       8.8444      0.00000
    439       8.8552      0.00000
    440       8.8566      0.00000
    441       8.8651      0.00000
    442       8.8660      0.00000
    443       8.8729      0.00000
    444       8.8787      0.00000
    445       8.8804      0.00000
    446       8.8857      0.00000
    447       8.8860      0.00000
    448       8.8874      0.00000
    449       8.8953      0.00000
    450       8.9017      0.00000
    451       8.9037      0.00000
    452       8.9289      0.00000
    453       8.9372      0.00000
    454       8.9501      0.00000
    455       8.9525      0.00000
    456       8.9626      0.00000
    457       8.9641      0.00000
    458       8.9668      0.00000
    459       8.9724      0.00000
    460       8.9742      0.00000
    461       8.9771      0.00000
    462       8.9790      0.00000
    463       8.9825      0.00000
    464       8.9856      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
 21.750 -16.324  -0.009  -0.010   0.011   0.006   0.007  -0.008
-16.324   8.070   0.005   0.005  -0.005  -0.004  -0.004   0.004
 -0.009   0.005  10.584   0.004  -0.002  -5.313  -0.003   0.002
 -0.010   0.005   0.004  10.584  -0.001  -0.003  -5.313   0.002
  0.011  -0.005  -0.002  -0.001  10.585   0.002   0.002  -5.315
  0.006  -0.004  -5.313  -0.003   0.002  14.045   0.002  -0.002
  0.007  -0.004  -0.003  -5.313   0.002   0.002  14.045  -0.002
 -0.008   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.003  -0.001  -0.007  -0.000   0.006   0.004   0.000  -0.003
 -0.004   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -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
 21.746 -16.320  -0.009  -0.010   0.011   0.006   0.006  -0.008
-16.320   8.067   0.005   0.005  -0.005  -0.004  -0.004   0.004
 -0.009   0.005  10.581   0.003  -0.002  -5.311  -0.002   0.002
 -0.010   0.005   0.003  10.581  -0.001  -0.002  -5.311   0.002
  0.011  -0.005  -0.002  -0.001  10.581   0.002   0.002  -5.312
  0.006  -0.004  -5.311  -0.002   0.002  14.043   0.002  -0.002
  0.006  -0.004  -0.002  -5.311   0.002   0.002  14.043  -0.002
 -0.008   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.006   0.004   0.000  -0.003
 -0.004   0.001   0.006   0.005  -0.000  -0.003  -0.003   0.000
 -0.000   0.000  -0.003   0.006   0.003   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.008  -0.008   0.010   0.002   0.003  -0.003  -0.011   0.025  -0.002  -0.007   0.006  -0.002   0.005  -0.000
 -0.001  -0.008   2.059   0.001  -0.000  -0.082  -0.000   0.000   0.005  -0.003   0.002  -0.000  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060   0.000  -0.000  -0.082   0.000  -0.000  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000   0.000   2.061   0.000   0.000  -0.083  -0.007  -0.000  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.003  -0.000  -0.082   0.000   0.000   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.004  -0.001   0.001   0.000   0.000
  0.000  -0.011   0.005  -0.000  -0.007  -0.003   0.000   0.003   0.768  -0.004   0.002   0.032  -0.002   0.151  -0.001   0.000
  0.000   0.025  -0.003  -0.003  -0.000   0.002   0.002   0.000  -0.004   0.763  -0.006  -0.010   0.006  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.002  -0.006   0.265  -0.002  -0.002   0.000  -0.001   0.047
  0.000  -0.007  -0.000   0.006  -0.008   0.000  -0.003   0.004   0.032  -0.010  -0.002   0.769  -0.003   0.007  -0.002  -0.000
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.151  -0.001   0.000   0.007  -0.000   0.031  -0.000   0.000
  0.001   0.005   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.002   0.001  -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   0.047  -0.000  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.007  -0.002  -0.000   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.069   0.262   0.016  -0.009  -0.165  -0.013   0.005   0.043  -0.056   0.023  -0.001  -0.038   0.008  -0.011   0.004
  0.001   0.000  -0.001  -0.005   0.024   0.001   0.006  -0.029  -0.093   0.100   0.000  -0.085  -0.003  -0.019   0.021   0.000
 -0.003  -0.012   0.186  -0.009   0.002  -0.123  -0.003   0.001   0.027  -0.002  -0.013   0.000  -0.005   0.005   0.001  -0.002
 -0.001   0.066  -0.011  -0.318   0.002   0.015   0.204  -0.001  -0.001   0.041  -0.025  -0.048   0.030  -0.000   0.007  -0.004
 -0.000   0.040   0.002  -0.010   0.183   0.001   0.003  -0.124  -0.009   0.001   0.032  -0.014   0.004  -0.001   0.000   0.006
  0.006  -0.039   0.014   0.015  -0.008  -0.004  -0.005   0.002  -0.002  -0.030   0.006   0.011  -0.034  -0.001  -0.007   0.001
 -0.001  -0.043   0.007  -0.002  -0.233  -0.003   0.000   0.158   0.013  -0.003   0.007   0.011   0.023   0.002  -0.001   0.001
 -0.004   0.078  -0.330  -0.021   0.012   0.187   0.015  -0.006  -0.049   0.063  -0.026   0.000   0.045  -0.009   0.012  -0.005
 -0.001  -0.001   0.003   0.008  -0.033  -0.002  -0.007   0.032   0.103  -0.111   0.000   0.094   0.002   0.021  -0.023  -0.000
  0.003   0.015  -0.237   0.009  -0.002   0.140   0.003  -0.001  -0.031   0.003   0.015  -0.000   0.006  -0.006  -0.000   0.002
  0.002  -0.075   0.015   0.402  -0.004  -0.016  -0.233   0.002   0.002  -0.047   0.030   0.055  -0.035   0.000  -0.008   0.005
  0.001  -0.046  -0.001   0.012  -0.233  -0.001  -0.004   0.141   0.012  -0.001  -0.035   0.016  -0.005   0.001  -0.000  -0.006
 -0.006   0.042  -0.016  -0.017   0.009   0.005   0.005  -0.003   0.002   0.033  -0.007  -0.012   0.039   0.001   0.007  -0.001
  0.000   0.049  -0.009   0.002   0.297   0.004   0.000  -0.180  -0.015   0.004  -0.009  -0.014  -0.025  -0.003   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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -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   0.001  -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   0.948   0.786   9.612
    2        2.032   5.847   0.947   0.786   9.612
    3        2.032   5.846   0.945   0.784   9.608
    4        2.031   5.846   0.942   0.780   9.600
    5        2.030   5.845   0.934   0.776   9.585
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.737   1.177   9.801
   10        2.031   5.845   0.938   0.779   9.592
   11        2.030   5.844   0.930   0.774   9.577
   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   0.948   0.786   9.612
   15        2.032   5.847   0.948   0.786   9.614
   16        2.031   5.845   0.938   0.779   9.592
   17        2.073   5.814   0.737   1.178   9.801
   18        2.031   5.845   0.939   0.779   9.595
   19        2.032   5.847   0.951   0.785   9.615
   20        2.042   5.840   1.024   0.813   9.718
   21        2.042   5.840   1.024   0.813   9.719
   22        2.032   5.847   0.952   0.785   9.617
   23        2.032   5.847   0.949   0.784   9.612
   24        2.031   5.844   0.939   0.780   9.594
   25        2.032   5.847   0.949   0.784   9.612
   26        2.032   5.847   0.946   0.785   9.609
   27        2.030   5.844   0.929   0.774   9.577
   28        2.030   5.844   0.930   0.774   9.577
   29        2.032   5.847   0.949   0.783   9.611
   30        2.031   5.844   0.939   0.780   9.594
   31        2.032   5.847   0.949   0.784   9.612
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.577   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.086
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.081
   41        1.576   3.505   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.512   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.086
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.082
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   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   3.515   0.000   0.000   5.094
   59        1.576   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.506   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.507   0.000   0.000   5.084
   79        1.574   3.496   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.579   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   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   5.081
   90        1.577   3.508   0.000   0.000   5.086
   91        1.577   3.503   0.000   0.000   5.080
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.885  25.841 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.010   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.883   0.891
   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  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.011  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.891
   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  -0.000
   21       -0.000  -0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000  -0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.011
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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      0.0744: real time      0.0744
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     54.3554: real time     54.3857
    FORNL :  cpu time      0.6456: real time      0.6467
    STRESS:  cpu time      1.9524: real time      1.9541
    FORCOR:  cpu time      0.2714: real time      0.2714
    FORHAR:  cpu time      0.0247: real time      0.0247
    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  -18353.68421-18356.60706-18363.64550    10.82745    -0.57575     1.44559
  Hartree  3587.21407  3585.19724  3585.08088    -3.97083    -0.34294     0.53675
  E(xc)   -2770.20482 -2770.20814 -2770.22249     0.13171    -0.00072     0.00384
  Local   -1467.08458 -1462.19028 -1454.39304    -4.91001     0.96171    -1.97012
  n-local   724.67577   724.87469   724.84738    -1.56411    -0.08210    -0.11945
  augment  -572.52209  -572.52085  -572.90646    -1.56543    -0.00587    -0.01100
  Kinetic 15511.38335 15511.41133 15510.45166     1.42258    -0.00895     0.04529
  Fock     -982.51897  -982.50314  -981.60705     1.80563    -0.02006    -0.04245
  -------------------------------------------------------------------------------------
  Total      37.43063    37.62588    37.77748     2.17698    -0.07468    -0.11156
  in kB      48.52588    48.77901    48.97555     2.82228    -0.09681    -0.14463
  external pressure =       48.76 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
 -----------------------------------------------------------------------------------------------
   -.103E+01 -.191E+02 -.173E+02   0.598E+00 0.194E+02 0.177E+02   0.329E+00 -.293E+00 -.309E+00   0.197E-03 0.112E-02 -.930E-03
   0.191E+02 0.879E+00 -.167E+02   -.194E+02 -.417E+00 0.171E+02   0.258E+00 -.356E+00 -.327E+00   -.218E-03 0.138E-02 -.779E-03
   0.192E+02 -.191E+02 -.188E+01   -.195E+02 0.195E+02 0.218E+01   0.236E+00 -.271E+00 -.212E+00   -.859E-03 0.193E-02 -.107E-04
   -.406E+01 -.534E+01 -.289E+01   0.408E+01 0.533E+01 0.309E+01   -.107E-01 0.444E-02 -.158E+00   0.583E-04 0.270E-02 -.977E-03
   -.384E+02 -.383E+02 -.414E+02   0.382E+02 0.381E+02 0.418E+02   0.149E+00 0.132E+00 -.351E+00   0.105E-02 0.209E-02 0.643E-03
   0.383E+02 0.397E+02 -.410E+02   -.381E+02 -.394E+02 0.414E+02   -.148E+00 -.190E+00 -.361E+00   -.134E-02 -.290E-02 0.192E-02
   0.489E+01 0.530E+01 -.282E+01   -.488E+01 -.528E+01 0.303E+01   -.767E-02 -.313E-01 -.166E+00   -.128E-02 -.197E-03 -.323E-03
   -.425E+02 -.435E+02 -.398E+02   0.422E+02 0.432E+02 0.389E+02   0.253E+00 0.186E+00 0.720E+00   0.207E-03 0.113E-02 0.123E-04
   0.115E+03 -.115E+03 -.116E+03   -.115E+03 0.115E+03 0.116E+03   -.198E+00 0.210E+00 0.313E+00   -.700E-03 -.177E-03 0.102E-02
   0.424E+02 0.432E+02 -.394E+02   -.422E+02 -.429E+02 0.385E+02   -.154E+00 -.285E+00 0.708E+00   -.487E-03 -.164E-02 -.444E-03
   0.371E+02 -.460E+02 0.394E+02   -.364E+02 0.457E+02 -.393E+02   -.545E+00 0.243E+00 -.903E-01   0.101E-02 0.397E-04 -.208E-03
   0.454E+02 -.368E+02 0.391E+02   -.451E+02 0.361E+02 -.390E+02   -.228E+00 0.522E+00 -.824E-01   -.513E-03 0.305E-03 -.685E-03
   0.565E+01 -.609E+01 0.717E+01   -.566E+01 0.609E+01 -.696E+01   0.647E-02 -.130E-02 -.164E+00   -.734E-03 0.308E-02 -.634E-03
   -.187E+02 0.201E+00 -.174E+02   0.190E+02 -.637E+00 0.178E+02   -.261E+00 0.322E+00 -.320E+00   0.173E-03 -.229E-03 -.111E-02
   0.818E+00 0.197E+02 -.174E+02   -.394E+00 -.201E+02 0.178E+02   -.335E+00 0.245E+00 -.306E+00   0.999E-03 -.140E-02 -.302E-03
   -.429E+02 -.425E+02 -.401E+02   0.427E+02 0.422E+02 0.391E+02   0.171E+00 0.224E+00 0.724E+00   0.456E-03 0.143E-02 -.350E-03
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.116E+03   0.223E+00 -.193E+00 0.309E+00   0.893E-03 -.215E-02 0.265E-03
   0.417E+02 0.436E+02 -.391E+02   -.414E+02 -.434E+02 0.382E+02   -.224E+00 -.177E+00 0.699E+00   -.448E-03 -.221E-02 0.803E-03
   -.119E+02 -.120E+02 -.622E+00   0.118E+02 0.120E+02 0.763E-01   0.578E-01 0.113E-01 0.420E+00   -.788E-03 0.122E-02 -.442E-04
   -.118E+03 -.119E+03 0.113E+03   0.117E+03 0.118E+03 -.112E+03   0.111E+01 0.110E+01 -.846E+00   -.169E-03 0.174E-03 -.103E-03
   0.118E+03 0.119E+03 0.113E+03   -.117E+03 -.117E+03 -.112E+03   -.107E+01 -.107E+01 -.835E+00   0.183E-02 -.142E-02 0.151E-02
   0.112E+02 0.118E+02 -.569E+00   -.112E+02 -.117E+02 0.289E-01   -.369E-01 -.484E-01 0.412E+00   0.294E-03 -.185E-02 0.277E-03
   -.240E+01 -.132E+02 0.143E+02   0.279E+01 0.131E+02 -.141E+02   -.311E+00 0.381E-01 -.137E+00   0.122E-02 0.119E-02 0.139E-03
   0.411E+02 -.412E+02 0.470E+02   -.404E+02 0.405E+02 -.461E+02   -.577E+00 0.554E+00 -.733E+00   -.156E-02 0.210E-02 -.115E-02
   0.128E+02 0.329E+01 0.138E+02   -.127E+02 -.371E+01 -.136E+02   -.713E-01 0.309E+00 -.145E+00   -.595E-03 -.155E-02 -.877E-03
   -.188E+02 0.197E+02 -.154E+01   0.191E+02 -.199E+02 0.184E+01   -.232E+00 0.214E+00 -.228E+00   0.635E-04 -.181E-03 0.647E-04
   -.462E+02 0.385E+02 0.400E+02   0.459E+02 -.378E+02 -.399E+02   0.252E+00 -.573E+00 -.107E+00   0.138E-02 -.149E-02 -.101E-02
   -.370E+02 0.462E+02 0.388E+02   0.363E+02 -.459E+02 -.388E+02   0.542E+00 -.251E+00 -.687E-01   -.335E-03 -.200E-02 -.711E-03
   -.131E+02 -.196E+01 0.139E+02   0.130E+02 0.238E+01 -.137E+02   0.866E-01 -.330E+00 -.130E+00   -.435E-03 0.266E-02 0.105E-03
   -.412E+02 0.420E+02 0.475E+02   0.405E+02 -.412E+02 -.465E+02   0.581E+00 -.608E+00 -.731E+00   0.213E-02 -.283E-02 0.431E-03
   0.192E+01 0.132E+02 0.134E+02   -.233E+01 -.131E+02 -.133E+02   0.318E+00 -.920E-01 -.123E+00   0.807E-03 -.224E-02 0.199E-03
   -.500E+01 0.626E+01 0.714E+01   0.502E+01 -.626E+01 -.692E+01   -.172E-01 -.150E-01 -.161E+00   0.938E-03 -.159E-02 -.972E-03
   -.658E+00 -.639E+00 0.371E+01   0.728E+00 0.723E+00 -.388E+01   -.584E-01 -.906E-01 0.147E+00   -.121E-02 -.279E-03 -.142E-02
   -.395E+02 0.403E+02 0.881E+01   0.402E+02 -.411E+02 -.907E+01   -.638E+00 0.662E+00 0.222E+00   -.339E-03 -.177E-02 0.123E-02
   -.284E+02 -.109E+02 0.275E+02   0.284E+02 0.118E+02 -.277E+02   0.171E-01 -.787E+00 0.121E+00   -.110E-03 -.893E-03 -.355E-03
   0.271E+02 0.278E+02 0.148E+02   -.271E+02 -.278E+02 -.160E+02   -.436E-01 -.369E-01 0.104E+01   0.505E-03 -.288E-02 0.686E-03
   0.151E+00 -.769E+00 0.564E+01   -.165E+00 0.858E+00 -.616E+01   0.692E-02 -.952E-01 0.458E+00   0.140E-02 0.105E-02 -.165E-02
   -.269E+02 -.276E+02 0.144E+02   0.268E+02 0.276E+02 -.156E+02   0.885E-01 0.353E-01 0.103E+01   0.116E-02 -.557E-03 0.950E-03
   0.278E+02 0.115E+02 0.268E+02   -.278E+02 -.125E+02 -.269E+02   -.311E-01 0.817E+00 0.932E-01   -.110E-02 0.689E-03 -.119E-02
   0.119E+01 0.754E+01 0.799E+01   -.158E+01 -.752E+01 -.812E+01   0.341E+00 -.229E-01 0.114E+00   -.754E-03 -.710E-03 0.262E-03
   -.753E+01 -.212E+01 0.827E+01   0.750E+01 0.262E+01 -.839E+01   0.319E-01 -.441E+00 0.115E+00   0.457E-06 -.294E-03 0.469E-03
   0.211E+00 0.317E+00 -.266E+01   -.207E+00 -.344E+00 0.295E+01   -.568E-02 0.800E-02 -.245E+00   -.731E-03 0.732E-03 -.921E-03
   -.803E+01 0.820E+01 -.695E+01   0.799E+01 -.814E+01 0.765E+01   0.450E-01 -.598E-01 -.599E+00   -.225E-03 0.638E-03 0.114E-02
   -.405E+02 -.514E+01 -.396E+02   0.414E+02 0.510E+01 0.402E+02   -.736E+00 0.279E-01 -.526E+00   0.683E-03 -.104E-02 0.531E-03
   0.415E+00 -.471E+00 0.331E+01   -.445E+00 0.480E+00 -.346E+01   0.173E-01 -.210E-01 0.117E+00   0.630E-03 -.621E-04 0.204E-03
   0.396E+02 -.398E+02 0.877E+01   -.404E+02 0.406E+02 -.901E+01   0.668E+00 -.642E+00 0.191E+00   -.132E-03 0.266E-03 -.146E-02
   0.108E+02 0.284E+02 0.273E+02   -.117E+02 -.283E+02 -.275E+02   0.736E+00 -.328E-01 0.131E+00   0.102E-02 -.174E-02 0.193E-02
   0.725E+01 0.173E+01 0.725E+01   -.723E+01 -.228E+01 -.731E+01   -.641E-02 0.466E+00 0.657E-01   -.366E-03 -.815E-03 -.105E-02
   -.161E+01 -.769E+01 0.794E+01   0.208E+01 0.768E+01 -.807E+01   -.411E+00 -.233E-02 0.114E+00   -.167E-02 0.413E-03 -.108E-02
   -.267E+00 -.538E+00 -.510E+01   0.278E+00 0.618E+00 0.636E+01   -.151E-01 -.879E-01 -.110E+01   0.118E-02 -.139E-02 0.260E-02
   0.730E+01 0.713E+01 0.747E+00   -.727E+01 -.706E+01 -.103E+01   -.170E-01 -.577E-01 0.237E+00   -.186E-02 0.169E-03 0.860E-03
   0.707E+00 -.225E-01 0.298E+00   -.739E+00 0.859E-03 -.345E+00   0.186E-01 0.192E-02 0.507E-01   -.131E-02 0.254E-02 -.114E-02
   -.708E+01 -.806E+01 0.129E+01   0.702E+01 0.804E+01 -.160E+01   0.562E-01 -.789E-02 0.259E+00   0.143E-02 0.419E-02 0.154E-02
   0.403E+02 0.551E+01 -.392E+02   -.411E+02 -.548E+01 0.398E+02   0.724E+00 -.360E-01 -.502E+00   -.141E-02 -.147E-02 0.887E-03
   -.625E+01 0.749E+01 -.709E+01   0.679E+01 -.740E+01 0.693E+01   -.463E+00 -.904E-01 0.152E+00   -.676E-03 0.209E-04 0.851E-03
   -.737E+01 0.665E+01 -.741E+01   0.730E+01 -.722E+01 0.726E+01   0.678E-01 0.486E+00 0.138E+00   0.128E-02 0.997E-03 0.107E-02
   -.107E+02 -.284E+02 0.267E+02   0.115E+02 0.284E+02 -.268E+02   -.751E+00 0.159E-01 0.888E-01   -.141E-03 0.526E-03 -.543E-03
   -.191E-01 -.632E+00 -.250E+01   -.560E-02 0.700E+00 0.278E+01   0.196E-01 -.756E-01 -.241E+00   0.127E-02 -.406E-03 0.123E-02
   0.794E+01 -.846E+01 -.758E+01   -.794E+01 0.847E+01 0.836E+01   0.117E-01 -.169E-01 -.666E+00   0.366E-03 0.610E-04 -.106E-02
   0.529E+01 0.412E+02 -.391E+02   -.526E+01 -.420E+02 0.397E+02   -.352E-01 0.743E+00 -.489E+00   0.102E-02 -.216E-02 0.111E-02
   0.761E+01 -.654E+01 -.700E+01   -.759E+01 0.707E+01 0.686E+01   -.825E-02 -.486E+00 0.133E+00   0.296E-03 0.495E-03 -.137E-02
   0.676E+01 -.816E+01 -.706E+01   -.730E+01 0.817E+01 0.689E+01   0.468E+00 -.169E-01 0.151E+00   0.786E-03 0.200E-02 -.299E-03
   -.542E+01 -.408E+02 -.393E+02   0.540E+01 0.417E+02 0.399E+02   0.150E-01 -.719E+00 -.524E+00   0.110E-02 0.524E-03 0.134E-04
   0.150E+02 -.155E+02 -.165E+02   -.143E+02 0.148E+02 0.159E+02   -.603E+00 0.570E+00 0.501E+00   0.123E-02 0.381E-03 -.246E-02
   0.119E+00 -.588E+00 -.178E+02   -.125E+00 0.656E+00 0.178E+02   0.827E-03 -.800E-01 -.245E-01   -.162E-02 0.434E-03 -.146E-03
   0.285E+01 -.186E+02 0.189E+01   -.282E+01 0.188E+02 -.190E+01   -.280E-01 -.223E+00 0.538E-02   -.433E-03 0.924E-03 -.116E-02
   -.187E+02 -.186E+02 -.139E+02   0.188E+02 0.186E+02 0.135E+02   -.988E-01 -.601E-01 0.346E+00   0.276E-02 0.221E-02 0.250E-04
   0.407E+00 0.267E+00 -.887E+02   -.447E+00 -.265E+00 0.899E+02   0.341E-01 -.113E-01 -.107E+01   0.309E-03 -.680E-03 0.530E-03
   0.182E+02 0.180E+02 -.140E+02   -.183E+02 -.181E+02 0.136E+02   0.808E-01 0.243E-01 0.334E+00   -.158E-02 -.125E-02 0.827E-03
   -.201E+00 -.390E+00 -.245E+01   0.261E+00 0.442E+00 0.242E+01   -.616E-01 -.654E-01 0.394E-01   0.413E-03 -.352E-03 -.116E-02
   -.194E+02 -.797E+02 0.202E+02   0.206E+02 0.798E+02 -.213E+02   -.103E+01 -.512E-01 0.945E+00   -.668E-03 -.141E-03 -.132E-02
   0.800E+02 0.198E+02 0.198E+02   -.801E+02 -.210E+02 -.209E+02   0.716E-01 0.104E+01 0.920E+00   -.962E-03 0.575E-03 0.122E-02
   -.222E+01 0.174E+02 0.216E+01   0.208E+01 -.175E+02 -.219E+01   0.109E+00 0.648E-01 0.208E-01   -.118E-04 -.169E-03 0.118E-02
   0.127E+02 -.127E+02 0.169E+02   -.121E+02 0.121E+02 -.170E+02   -.438E+00 0.475E+00 0.227E-01   -.203E-02 0.894E-03 -.202E-02
   0.552E+00 0.356E+00 0.173E+02   -.619E+00 -.371E+00 -.175E+02   0.552E-01 -.490E-02 0.213E+00   0.388E-03 0.188E-02 -.195E-02
   0.131E+01 0.666E+00 -.246E+01   -.135E+01 -.107E+01 0.273E+01   0.288E-01 0.325E+00 -.243E+00   -.596E-03 0.338E-02 -.250E-03
   -.153E+02 0.157E+02 -.165E+02   0.146E+02 -.151E+02 0.159E+02   0.586E+00 -.577E+00 0.523E+00   0.105E-02 -.927E-03 0.163E-02
   -.336E+00 -.369E+00 -.175E+02   0.366E+00 0.359E+00 0.175E+02   -.243E-01 -.515E-02 0.374E-02   0.316E-03 -.692E-04 -.187E-03
   -.793E+02 -.194E+02 0.194E+02   0.793E+02 0.205E+02 -.205E+02   -.383E-01 -.102E+01 0.898E+00   -.148E-02 0.181E-03 0.184E-02
   0.199E+02 0.799E+02 0.203E+02   -.211E+02 -.799E+02 -.214E+02   0.106E+01 0.178E-01 0.945E+00   -.473E-03 -.134E-02 0.224E-03
   0.174E+02 -.311E+01 0.198E+01   -.175E+02 0.304E+01 -.200E+01   0.127E+00 0.606E-01 0.264E-02   -.741E-03 -.119E-02 -.322E-03
   -.109E+01 -.159E+01 -.137E+01   -.524E+00 -.735E-02 0.317E+01   0.141E+01 0.138E+01 -.157E+01   -.141E-02 -.827E-03 -.169E-03
   0.511E+00 -.110E+00 0.732E+02   -.544E+00 0.137E+00 -.723E+02   0.262E-01 -.338E-01 -.757E+00   0.720E-03 -.260E-02 0.487E-02
   0.119E+01 0.185E+01 -.110E+01   0.431E+00 -.275E+00 0.286E+01   -.140E+01 -.137E+01 -.153E+01   -.119E-02 -.101E-02 0.116E-02
   0.265E+00 -.352E+00 -.420E+01   -.263E+00 0.361E+00 0.490E+01   -.402E-02 -.275E-01 -.608E+00   0.244E-03 0.220E-02 -.230E-02
   -.210E+01 -.190E+02 -.199E+01   0.221E+01 0.193E+02 0.199E+01   -.100E+00 -.225E+00 -.312E-02   0.299E-04 0.601E-03 0.734E-03
   0.182E+02 0.193E+01 -.211E+01   -.184E+02 -.199E+01 0.211E+01   0.161E+00 0.421E-01 0.945E-02   -.107E-02 -.262E-03 0.205E-03
   -.103E+01 -.369E+00 -.274E+01   0.111E+01 0.693E+00 0.301E+01   -.738E-01 -.290E+00 -.230E+00   0.197E-03 0.336E-03 -.240E-03
   -.178E+02 0.224E+01 0.189E+01   0.180E+02 -.217E+01 -.192E+01   -.147E+00 -.738E-01 0.203E-01   -.307E-03 -.920E-05 -.276E-03
   -.131E+02 0.130E+02 0.169E+02   0.126E+02 -.125E+02 -.169E+02   0.434E+00 -.452E+00 -.198E-01   -.177E-02 0.149E-03 -.187E-02
   -.282E+00 -.636E+00 0.179E+02   0.328E+00 0.680E+00 -.182E+02   -.461E-01 -.522E-01 0.289E+00   0.684E-03 -.871E-03 0.855E-03
   -.179E+02 -.166E+01 -.244E+01   0.180E+02 0.175E+01 0.251E+01   -.129E+00 -.107E+00 -.556E-01   0.120E-02 0.647E-03 0.667E-03
   0.200E+01 0.180E+02 -.189E+01   -.211E+01 -.181E+02 0.187E+01   0.104E+00 0.101E+00 0.151E-01   0.140E-02 -.655E-03 0.177E-02
   -.115E+01 -.155E+01 -.236E+01   0.155E+01 0.165E+01 0.260E+01   -.344E+00 -.101E+00 -.206E+00   -.150E-02 0.872E-03 0.414E-03
   0.579E+00 0.975E+00 -.264E+01   -.931E+00 -.103E+01 0.292E+01   0.311E+00 0.243E-01 -.247E+00   0.112E-02 0.201E-02 -.894E-03
 -----------------------------------------------------------------------------------------------
   -.285E+00 0.120E+01 0.519E+01   -.110E-12 0.277E-12 0.786E-12   0.287E+00 -.175E+01 -.301E+01   -.441E-03 0.667E-03 0.123E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36575      0.03040     -0.01303         0.001734      0.013700     -0.009805
      8.06074      2.72664     -0.01408         0.006708      0.004704     -0.017151
      8.06051      0.03039      2.67649         0.001750      0.006727      0.018916
      0.00751      0.03511      0.00093         0.000528      0.007155     -0.011331
      2.68749      2.71391     -0.01803        -0.008733      0.006820     -0.002669
      5.37772      5.40555     -0.01657         0.001854     -0.009513     -0.004590
      8.05727      8.08593      0.00216         0.001953     -0.020333     -0.010732
      2.68466      0.03660      2.66522        -0.007787      0.018435      0.004525
      5.43134      2.66114      2.59169         0.001956      0.003154      0.010832
      8.05359      5.40721      2.66562         0.007436     -0.000689     -0.000583
      5.37347      0.04335      5.35477         0.015056      0.017262     -0.004425
      8.04824      2.72036      5.35353         0.003288     -0.008813      0.007956
      8.05061      0.04379      8.04390         0.005581      0.005847     -0.001472
      0.00440      5.39497     -0.01207        -0.004297     -0.009371     -0.015333
      2.69830      8.08832     -0.01136        -0.014940     -0.010739     -0.007317
      0.01055      2.71026      2.66394         0.007428      0.010409      0.005180
      2.63313      5.46007      2.59409         0.003571     -0.005064      0.002563
      5.37969      8.08248      2.66690         0.008832     -0.014986      0.007540
     -0.01190      0.01554      5.35271        -0.013403     -0.000687      0.001994
      2.58810      2.61298      5.43323        -0.000281      0.023119      0.002045
      5.47858      5.50780      5.43590        -0.002942     -0.001108      0.003898
      8.07704      8.10553      5.35441        -0.001636      0.002894     -0.003636
      2.69129      0.01361      8.05962        -0.007813      0.014534      0.011073
      5.37868      2.71347      8.02069         0.006636      0.008581     -0.004865
      8.07729      5.40439      8.05995         0.000056     -0.018881     -0.000364
      0.00341      8.08794      2.67932         0.003506     -0.008993     -0.002557
      0.01568      5.40091      5.35562         0.009451     -0.004088     -0.001848
      2.69019      8.07596      5.35782        -0.001809     -0.018557     -0.007966
     -0.01146      2.71986      8.05849        -0.002740      0.007316      0.001878
      2.68476      5.40644      8.02354        -0.002557     -0.006039     -0.004915
      5.37271      8.10485      8.06144         0.005893     -0.015350     -0.006848
      0.01274      8.08075      8.04544         0.000322     -0.014972      0.009689
      9.39655      4.05226      4.01897         0.006222      0.001625     -0.001753
      1.30184      6.79405      4.04784        -0.003799      0.000309      0.005621
      1.32988      4.02885      6.73082        -0.002493      0.008683     -0.009766
      6.75896      6.78731      4.03600        -0.004296      0.001191     -0.004879
      9.39832      9.41895      4.01893         0.000584      0.003020      0.004510
      1.31143      1.33490      4.03397         0.003579     -0.003328      0.000783
      6.73883      4.09523      6.73171        -0.003583      0.000051      0.010309
      9.42252      6.74097      6.69949        -0.001508     -0.000452     -0.001781
      1.34983      9.39678      6.70049         0.004544      0.010650     -0.002918
      9.39934      4.06356      9.38025        -0.001608     -0.003808      0.012336
      1.35751      6.73522      9.35165         0.003381     -0.007961      0.005550
      1.28534      4.02292      1.27467        -0.009439     -0.001831      0.009862
      4.03277      9.42218      4.02207        -0.004602      0.005818     -0.005109
      6.76611      1.32768      4.04398        -0.004619      0.008182     -0.004216
      4.05932      6.76255      6.73733         0.001676      0.010765     -0.002854
      6.71116      9.45835      6.69739         0.002557     -0.000638      0.004566
      9.37100      1.38130      6.69788         0.003658     -0.004686     -0.001392
      4.03123      4.05291      9.27123         0.000487     -0.001079     -0.005745
      6.72030      6.74494      9.39496        -0.001924      0.009133      0.000154
      9.39823      9.42991      9.38062        -0.007686     -0.004350      0.015191
      1.34598      1.36957      9.39361        -0.001804     -0.008896     -0.007663
      6.78130      4.09799      1.27499         0.001679      0.002487      0.010304
      9.37822      6.73518      1.33915         0.004280     -0.002641      0.002865
      1.35111      9.44749      1.33695         0.003677     -0.003440      0.008046
      4.00367      1.35139      6.73134         0.004657      0.007142      0.001950
      4.03182      9.41901      9.38438         0.004837      0.003171      0.004655
      6.70556      1.38312      9.34754         0.002730     -0.002236      0.009766
      4.07098      6.81026      1.27951         0.003414      0.006458     -0.003967
      6.71091      9.40545      1.33783         0.002483     -0.009726     -0.000129
      9.41600      1.37562      1.33707        -0.002442     -0.000911      0.002747
      3.99310      1.31112      1.27625        -0.003732      0.003829     -0.005876
      6.75731      1.33372      1.28179        -0.001976     -0.007255     -0.004764
      9.39930      4.05426      1.34125        -0.003168     -0.000790      0.007855
      9.40056      1.37329      4.01914        -0.000257      0.001422     -0.008154
      1.34897      1.37858      1.35012        -0.001853     -0.015764     -0.006668
      4.03291      4.06138      1.29078         0.002983     -0.000673     -0.003869
      6.71402      6.74010      1.35099         0.005252      0.003220     -0.005000
      9.39773      9.42095      1.33351        -0.005714     -0.003570      0.002947
      3.98167      1.48884      4.05727        -0.003576      0.005475     -0.004905
      6.60087      4.11539      4.05663         0.005832      0.008831     -0.002511
      9.39912      6.73115      4.02099        -0.001152     -0.001109     -0.002714
      6.68986      1.40816      6.68577         0.002479     -0.008701      0.012152
      9.40023      4.06126      6.69866        -0.000108     -0.003680     -0.005789
      9.39572      1.37967      9.38321        -0.004905     -0.015182     -0.005103
      1.30496      6.78832      1.28605         0.002514      0.006680      0.000485
      4.03117      9.42474      1.34467         0.007476      0.003345      0.000774
      1.46286      4.00639      4.05474        -0.004167     -0.000440     -0.005343
      4.08675      6.62940      4.06128        -0.002821      0.007542     -0.014044
      6.71110      9.42405      4.01925        -0.005894      0.011250     -0.006160
      1.31665      1.34176      6.72294        -0.003446     -0.012090     -0.007646
      4.03495      4.05836      6.41486         0.000667     -0.002276     -0.004290
      6.74732      6.78466      6.72597         0.004761      0.002350     -0.001368
      9.39784      9.42714      6.70167         0.000611     -0.003927     -0.002665
      4.03521      1.37334      9.36824         0.000578      0.001944      0.003882
      6.71230      4.05580      9.36668        -0.005128      0.003871      0.018162
      9.40297      6.74757      9.38514        -0.004355     -0.000317      0.008743
      1.35405      9.42511      4.01966        -0.001518      0.003061      0.002292
      1.36985      6.71598      6.69103        -0.003746      0.007089     -0.005651
      4.03167      9.42119      6.70205        -0.001468      0.003586     -0.002186
      1.35297      4.06218      9.36794        -0.007466     -0.010330      0.004093
      4.02992      6.73274      9.37296         0.009707      0.014892      0.003264
      6.71697      9.42755      9.38314        -0.006063      0.000190      0.009211
      1.34808      9.42026      9.38436         0.000409     -0.007653      0.004115
 -----------------------------------------------------------------------------------
    total drift:                                0.069533     -0.697022      0.009912


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25891024 eV

  energy  without entropy=    -1021.25891024  energy(sigma->0) =    -1021.25891024

 d Force = 0.1245923E-04[-0.103E-05, 0.259E-04]  d Energy = 0.1833230E-04-0.587E-05
 d Force =-0.8756195E-01[-0.878E-01,-0.873E-01]  d Ewald  =-0.8756163E-01-0.327E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9770: real time      3.9791


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0273: real time      0.0848
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64492.69 KBytes
  max/ min on nodes  :       4803.81       3672.50

    ORTHCH:  cpu time      0.2129: real time      0.2129
     LOOP+:  cpu time    221.1768: real time    221.4437


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2661: real time      0.2672
    SETDIJ:  cpu time      3.7101: real time      3.7117
     EDDAV:  cpu time     25.9118: real time     25.9307
       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     29.9673: real time     29.9889

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1010120E-01  (-0.6268957E-01)
 number of electron     762.0000041 magnetization       0.0000000
 augmentation part      -16.2530107 magnetization      -0.0001894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.59384933
  -Hartree energ DENC   =    -10757.44832422
  -exchange      EXHF   =      2069.63710299
  -V(xc)+E(xc)   XCENC  =      1528.30734143
  PAW double counting   =     61011.59164316   -60403.70654655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14913401
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24880852 eV

  energy without entropy =    -1021.24880852  energy(sigma->0) =    -1021.24880852
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2951
    SETDIJ:  cpu time      3.7023: real time      3.7038
     EDDAV:  cpu time     27.3099: real time     27.3304
       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     31.3699: real time     31.4081

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.9845758E-02  (-0.4353479E-02)
 number of electron     762.0000041 magnetization       0.0000000
 augmentation part      -16.2529942 magnetization      -0.0001685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.59384933
  -Hartree energ DENC   =    -10757.43837992
  -exchange      EXHF   =      2069.63527413
  -V(xc)+E(xc)   XCENC  =      1528.30615069
  PAW double counting   =     61011.62402140   -60403.73836907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16646018
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25865428 eV

  energy without entropy =    -1021.25865428  energy(sigma->0) =    -1021.25865428
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2775: real time      0.2942
    SETDIJ:  cpu time      3.7035: real time      3.7055
     EDDAV:  cpu time     27.7734: real time     27.7935
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0770
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8329: real time     31.8722

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.6694474E-03  (-0.3862424E-03)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.2531930 magnetization      -0.0001695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.59384933
  -Hartree energ DENC   =    -10757.44392260
  -exchange      EXHF   =      2069.63804721
  -V(xc)+E(xc)   XCENC  =      1528.30652736
  PAW double counting   =     61011.53108698   -60403.64494804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16522331
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25932373 eV

  energy without entropy =    -1021.25932373  energy(sigma->0) =    -1021.25932373
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2876: real time      0.2963
    SETDIJ:  cpu time      3.7018: real time      3.7037
     EDDAV:  cpu time     28.0586: real time     28.0776
       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     32.1272: real time     32.1567

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) : 0.3309356E-04  (-0.8590866E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.2530946 magnetization      -0.0001324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.59384933
  -Hartree energ DENC   =    -10757.44589870
  -exchange      EXHF   =      2069.63968244
  -V(xc)+E(xc)   XCENC  =      1528.30713016
  PAW double counting   =     61011.46667716   -60403.58015864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16583172
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25929063 eV

  energy without entropy =    -1021.25929063  energy(sigma->0) =    -1021.25929063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2947
    SETDIJ:  cpu time      3.7018: real time      3.7037
     EDDAV:  cpu time     27.9683: real time     27.9877
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0286: real time     32.0647

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1271390E-04  (-0.3347836E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.2529032 magnetization      -0.0000936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.59384933
  -Hartree energ DENC   =    -10757.44332744
  -exchange      EXHF   =      2069.63927319
  -V(xc)+E(xc)   XCENC  =      1528.30714706
  PAW double counting   =     61011.44205152   -60403.55582893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16772742
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25930335 eV

  energy without entropy =    -1021.25930335  energy(sigma->0) =    -1021.25930335
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.7162: real time      3.7182
     EDDAV:  cpu time     28.1901: real time     28.2101
       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     32.2812: real time     32.3033

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.2969110E-05  (-0.1251902E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.2529379 magnetization      -0.0000680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.59384933
  -Hartree energ DENC   =    -10757.44252020
  -exchange      EXHF   =      2069.63938134
  -V(xc)+E(xc)   XCENC  =      1528.30707453
  PAW double counting   =     61011.43671169   -60403.55119269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16786966
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25930632 eV

  energy without entropy =    -1021.25930632  energy(sigma->0) =    -1021.25930632
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2944
    SETDIJ:  cpu time      3.7031: real time      3.7049
     EDDAV:  cpu time     27.9908: real time     28.0105
       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     32.0505: real time     32.0886

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.3507697E-05  (-0.4688867E-05)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.2529383 magnetization      -0.0000622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.59384933
  -Hartree energ DENC   =    -10757.44559959
  -exchange      EXHF   =      2069.64043533
  -V(xc)+E(xc)   XCENC  =      1528.30722746
  PAW double counting   =     61011.43458742   -60403.54930042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16576869
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25930983 eV

  energy without entropy =    -1021.25930983  energy(sigma->0) =    -1021.25930983
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2821: real time      0.2949
    SETDIJ:  cpu time      3.6942: real time      3.6962
     EDDAV:  cpu time     26.5958: real time     26.6140
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0917: real time      0.0917
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6660: real time     30.6990

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.1006912E-05  (-0.1638261E-05)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -16.2529987 magnetization      -0.0000594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.59384933
  -Hartree energ DENC   =    -10757.44497902
  -exchange      EXHF   =      2069.63962722
  -V(xc)+E(xc)   XCENC  =      1528.30712457
  PAW double counting   =     61011.43671715   -60403.55155021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16535921
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25931083 eV

  energy without entropy =    -1021.25931083  energy(sigma->0) =    -1021.25931083
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2960
    SETDIJ:  cpu time      3.6999: real time      3.7019
     EDDAV:  cpu time     26.9964: real time     27.0144
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0537: real time     31.0906

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.8645170E-06  (-0.1104051E-05)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -16.2530001 magnetization      -0.0000580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.59384933
  -Hartree energ DENC   =    -10757.44464504
  -exchange      EXHF   =      2069.63980804
  -V(xc)+E(xc)   XCENC  =      1528.30712108
  PAW double counting   =     61011.44120927   -60403.55593079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16598292
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25931170 eV

  energy without entropy =    -1021.25931170  energy(sigma->0) =    -1021.25931170
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2978
    SETDIJ:  cpu time      3.6987: real time      3.7007
     EDDAV:  cpu time     25.2823: real time     25.3000
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.2634: real time     29.2996

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.2755078E-06  (-0.2753474E-06)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -16.2530001 magnetization      -0.0000580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.59384933
  -Hartree energ DENC   =    -10757.44526649
  -exchange      EXHF   =      2069.63997540
  -V(xc)+E(xc)   XCENC  =      1528.30716880
  PAW double counting   =     61011.44111672   -60403.55576169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16565338
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25931197 eV

  energy without entropy =    -1021.25931197  energy(sigma->0) =    -1021.25931197
  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 -73.5942       2 -73.5995       3 -73.6139       4 -73.6531       5 -73.6619
       6 -73.6508       7 -73.6592       8 -73.6471       9 -69.8347      10 -73.6491
      11 -73.7352      12 -73.7407      13 -73.6844      14 -73.5947      15 -73.5883
      16 -73.6485      17 -69.8321      18 -73.6376      19 -73.6602      20 -73.5279
      21 -73.5289      22 -73.6545      23 -73.6740      24 -73.7071      25 -73.6779
      26 -73.6132      27 -73.7390      28 -73.7321      29 -73.6811      30 -73.7064
      31 -73.6736      32 -73.6781      33 -61.2913      34 -61.1754      35 -61.3317
      36 -61.3044      37 -61.3803      38 -61.3050      39 -61.3276      40 -61.2534
      41 -61.2554      42 -61.3742      43 -61.2138      44 -61.1375      45 -61.2794
      46 -61.1711      47 -61.3279      48 -61.2514      49 -61.2572      50 -61.3005
      51 -61.2700      52 -61.2157      53 -61.2706      54 -61.1419      55 -61.2233
      56 -61.2181      57 -61.3251      58 -61.3727      59 -61.2188      60 -61.1333
      61 -61.2209      62 -61.2209      63 -61.1416      64 -61.2801      65 -61.1769
      66 -61.2127      67 -61.2414      68 -61.0186      69 -61.2321      70 -61.2791
      71 -61.1499      72 -61.1534      73 -61.2119      74 -61.3338      75 -61.2569
      76 -61.2996      77 -61.2885      78 -61.1729      79 -61.1451      80 -61.1521
      81 -61.2120      82 -61.4835      83 -61.2560      84 -61.4860      85 -61.3201
      86 -61.2102      87 -61.2126      88 -61.3013      89 -61.2085      90 -61.3273
      91 -61.2500      92 -61.2194      93 -61.2088      94 -61.2931      95 -61.2939



 E-fermi :   7.9389     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9389269243

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5296      1.00000
      2     -30.3874      1.00000
      3     -30.3869      1.00000
      4     -30.3792      1.00000
      5     -30.3759      1.00000
      6     -30.3715      1.00000
      7     -30.3420      1.00000
      8     -30.3182      1.00000
      9     -30.3139      1.00000
     10     -30.3124      1.00000
     11     -30.3101      1.00000
     12     -30.3014      1.00000
     13     -30.2988      1.00000
     14     -30.2851      1.00000
     15     -30.2818      1.00000
     16     -30.2765      1.00000
     17     -30.2700      1.00000
     18     -30.2641      1.00000
     19     -30.2611      1.00000
     20     -30.2579      1.00000
     21     -30.2516      1.00000
     22     -30.2262      1.00000
     23     -30.2180      1.00000
     24     -30.2119      1.00000
     25     -30.2080      1.00000
     26     -30.1912      1.00000
     27     -30.1893      1.00000
     28     -30.1840      1.00000
     29     -30.1766      1.00000
     30     -30.1636      1.00000
     31     -28.3552      1.00000
     32     -27.9252      1.00000
     33     -16.1040      1.00000
     34     -16.0433      1.00000
     35     -16.0389      1.00000
     36     -15.7734      1.00000
     37     -15.6941      1.00000
     38     -15.6859      1.00000
     39     -15.6782      1.00000
     40     -15.4107      1.00000
     41     -15.3109      1.00000
     42     -15.2964      1.00000
     43     -15.2806      1.00000
     44     -15.2761      1.00000
     45     -15.2550      1.00000
     46     -15.2495      1.00000
     47     -15.2382      1.00000
     48     -15.2134      1.00000
     49     -15.1808      1.00000
     50     -15.1767      1.00000
     51     -15.1629      1.00000
     52     -15.1611      1.00000
     53     -15.1579      1.00000
     54     -15.1469      1.00000
     55     -15.1411      1.00000
     56     -15.1400      1.00000
     57     -15.1380      1.00000
     58     -15.1343      1.00000
     59     -15.1161      1.00000
     60     -15.1047      1.00000
     61     -15.0994      1.00000
     62     -15.0959      1.00000
     63     -15.0754      1.00000
     64     -15.0169      1.00000
     65     -15.0071      1.00000
     66     -14.9259      1.00000
     67     -14.8951      1.00000
     68     -14.8709      1.00000
     69     -14.5862      1.00000
     70     -14.4444      1.00000
     71     -14.4408      1.00000
     72     -14.4312      1.00000
     73     -14.3769      1.00000
     74     -14.3467      1.00000
     75     -14.3444      1.00000
     76     -14.3176      1.00000
     77     -14.2688      1.00000
     78     -14.2625      1.00000
     79     -14.2556      1.00000
     80     -14.2292      1.00000
     81     -13.8386      1.00000
     82     -13.2826      1.00000
     83     -13.1847      1.00000
     84     -13.1721      1.00000
     85     -13.1568      1.00000
     86     -13.1557      1.00000
     87     -13.1190      1.00000
     88     -13.1148      1.00000
     89     -12.9951      1.00000
     90     -12.7786      1.00000
     91     -12.7753      1.00000
     92     -12.7625      1.00000
     93     -12.7373      1.00000
     94     -12.7350      1.00000
     95     -12.3358      1.00000
     96     -12.0679      1.00000
     97     -12.0640      1.00000
     98     -12.0396      1.00000
     99     -12.0382      1.00000
    100     -12.0364      1.00000
    101     -12.0334      1.00000
    102     -12.0015      1.00000
    103     -11.9817      1.00000
    104     -11.9678      1.00000
    105     -11.9503      1.00000
    106     -11.8957      1.00000
    107     -11.8757      1.00000
    108     -11.7094      1.00000
    109     -11.7005      1.00000
    110     -11.6968      1.00000
    111     -11.6888      1.00000
    112     -11.6775      1.00000
    113     -11.6720      1.00000
    114     -11.6619      1.00000
    115     -11.6615      1.00000
    116     -11.6607      1.00000
    117     -11.6476      1.00000
    118     -11.6371      1.00000
    119     -11.6238      1.00000
    120     -11.6233      1.00000
    121     -11.6152      1.00000
    122     -11.6131      1.00000
    123     -11.6061      1.00000
    124     -11.6035      1.00000
    125     -11.6011      1.00000
    126     -11.5933      1.00000
    127     -11.5921      1.00000
    128     -11.5902      1.00000
    129     -11.5892      1.00000
    130     -11.5874      1.00000
    131     -11.5803      1.00000
    132     -11.5655      1.00000
    133     -11.5616      1.00000
    134     -11.3990      1.00000
    135     -11.3834      1.00000
    136     -11.3471      1.00000
    137     -11.3260      1.00000
    138     -11.0438      1.00000
    139     -11.0004      1.00000
    140     -10.9329      1.00000
    141     -10.9283      1.00000
    142     -10.6859      1.00000
    143     -10.3801      1.00000
    144     -10.0784      1.00000
    145     -10.0736      1.00000
    146     -10.0515      1.00000
    147     -10.0290      1.00000
    148     -10.0153      1.00000
    149      -9.9829      1.00000
    150      -9.9611      1.00000
    151      -9.9375      1.00000
    152      -9.9350      1.00000
    153      -9.9109      1.00000
    154      -9.8473      1.00000
    155      -9.6502      1.00000
    156      -9.6073      1.00000
    157      -9.5707      1.00000
    158      -9.5655      1.00000
    159      -9.5585      1.00000
    160      -9.5179      1.00000
    161      -9.5088      1.00000
    162      -9.4983      1.00000
    163      -9.4968      1.00000
    164      -9.4426      1.00000
    165      -9.4333      1.00000
    166      -9.4283      1.00000
    167      -9.4189      1.00000
    168      -9.3707      1.00000
    169      -9.3689      1.00000
    170      -9.3525      1.00000
    171      -9.2922      1.00000
    172      -9.2902      1.00000
    173      -9.2757      1.00000
    174      -9.2508      1.00000
    175      -9.2410      1.00000
    176      -9.2312      1.00000
    177      -9.2129      1.00000
    178      -9.1623      1.00000
    179      -9.0223      1.00000
    180      -9.0206      1.00000
    181      -9.0118      1.00000
    182      -8.8705      1.00000
    183      -8.8687      1.00000
    184      -8.7877      1.00000
    185      -8.6082      1.00000
    186      -8.4312      1.00000
    187      -8.4104      1.00000
    188      -8.4089      1.00000
    189      -7.7809      1.00000
    190      -7.6762      1.00000
    191      -7.6684      1.00000
    192       0.2618      1.00000
    193       0.2629      1.00000
    194       0.2680      1.00000
    195       0.2692      1.00000
    196       0.2756      1.00000
    197       0.2867      1.00000
    198       1.1695      1.00000
    199       1.1890      1.00000
    200       1.1930      1.00000
    201       1.2017      1.00000
    202       1.2201      1.00000
    203       1.2504      1.00000
    204       1.2527      1.00000
    205       1.2561      1.00000
    206       1.2612      1.00000
    207       1.2620      1.00000
    208       1.2893      1.00000
    209       1.3239      1.00000
    210       1.3257      1.00000
    211       1.3323      1.00000
    212       1.3432      1.00000
    213       1.3450      1.00000
    214       1.3517      1.00000
    215       1.3592      1.00000
    216       1.3739      1.00000
    217       1.3753      1.00000
    218       1.3874      1.00000
    219       1.4037      1.00000
    220       1.4258      1.00000
    221       1.4603      1.00000
    222       1.4627      1.00000
    223       1.4686      1.00000
    224       1.5885      1.00000
    225       1.5930      1.00000
    226       1.6020      1.00000
    227       1.6301      1.00000
    228       1.6322      1.00000
    229       1.6391      1.00000
    230       1.6402      1.00000
    231       1.6455      1.00000
    232       1.6752      1.00000
    233       1.6780      1.00000
    234       1.6827      1.00000
    235       1.6851      1.00000
    236       1.6948      1.00000
    237       1.6966      1.00000
    238       1.7199      1.00000
    239       1.7228      1.00000
    240       1.7256      1.00000
    241       1.7286      1.00000
    242       1.7434      1.00000
    243       1.7471      1.00000
    244       1.7937      1.00000
    245       1.8156      1.00000
    246       1.8214      1.00000
    247       1.8623      1.00000
    248       1.8720      1.00000
    249       1.8984      1.00000
    250       1.9135      1.00000
    251       1.9813      1.00000
    252       1.9868      1.00000
    253       2.0121      1.00000
    254       2.0154      1.00000
    255       2.0298      1.00000
    256       2.0408      1.00000
    257       2.0973      1.00000
    258       2.1064      1.00000
    259       2.1309      1.00000
    260       2.1507      1.00000
    261       2.1889      1.00000
    262       2.1909      1.00000
    263       2.2427      1.00000
    264       2.2510      1.00000
    265       2.2544      1.00000
    266       2.4902      1.00000
    267       2.4994      1.00000
    268       2.5074      1.00000
    269       2.5118      1.00000
    270       2.5165      1.00000
    271       2.5202      1.00000
    272       2.5415      1.00000
    273       2.5511      1.00000
    274       2.5657      1.00000
    275       2.6669      1.00000
    276       2.6879      1.00000
    277       2.6972      1.00000
    278       2.8859      1.00000
    279       2.9645      1.00000
    280       2.9735      1.00000
    281       2.9801      1.00000
    282       3.0051      1.00000
    283       3.0187      1.00000
    284       3.0355      1.00000
    285       3.0454      1.00000
    286       3.0748      1.00000
    287       3.0866      1.00000
    288       3.1177      1.00000
    289       3.1336      1.00000
    290       3.1353      1.00000
    291       3.1633      1.00000
    292       3.1848      1.00000
    293       3.1958      1.00000
    294       3.2021      1.00000
    295       3.2197      1.00000
    296       3.2380      1.00000
    297       3.2406      1.00000
    298       3.2728      1.00000
    299       3.2792      1.00000
    300       3.2834      1.00000
    301       3.3020      1.00000
    302       3.3084      1.00000
    303       3.3112      1.00000
    304       3.3248      1.00000
    305       3.3291      1.00000
    306       3.3350      1.00000
    307       3.3402      1.00000
    308       3.3635      1.00000
    309       3.3663      1.00000
    310       3.3803      1.00000
    311       3.3812      1.00000
    312       3.3904      1.00000
    313       3.4468      1.00000
    314       3.4502      1.00000
    315       3.4611      1.00000
    316       3.4622      1.00000
    317       3.4728      1.00000
    318       3.5218      1.00000
    319       3.5240      1.00000
    320       3.5341      1.00000
    321       3.5525      1.00000
    322       3.5812      1.00000
    323       3.6037      1.00000
    324       3.6138      1.00000
    325       3.6252      1.00000
    326       3.6305      1.00000
    327       3.6715      1.00000
    328       3.7140      1.00000
    329       3.7229      1.00000
    330       3.7369      1.00000
    331       3.7504      1.00000
    332       3.7923      1.00000
    333       3.7954      1.00000
    334       3.8032      1.00000
    335       3.8415      1.00000
    336       3.8470      1.00000
    337       3.8507      1.00000
    338       3.8726      1.00000
    339       3.8764      1.00000
    340       3.8806      1.00000
    341       3.8845      1.00000
    342       3.9057      1.00000
    343       3.9070      1.00000
    344       3.9083      1.00000
    345       3.9111      1.00000
    346       3.9150      1.00000
    347       3.9362      1.00000
    348       3.9459      1.00000
    349       3.9485      1.00000
    350       3.9834      1.00000
    351       4.0005      1.00000
    352       4.0066      1.00000
    353       4.0161      1.00000
    354       4.0960      1.00000
    355       4.1053      1.00000
    356       4.1102      1.00000
    357       4.3192      1.00000
    358       4.3619      1.00000
    359       4.3940      1.00000
    360       4.4051      1.00000
    361       4.4061      1.00000
    362       4.4213      1.00000
    363       4.4417      1.00000
    364       4.4504      1.00000
    365       4.4637      1.00000
    366       4.4680      1.00000
    367       4.4698      1.00000
    368       4.4841      1.00000
    369       4.6443      1.00000
    370       4.6462      1.00000
    371       4.6531      1.00000
    372       4.7082      1.00000
    373       4.7268      1.00000
    374       4.7290      1.00000
    375       4.7298      1.00000
    376       4.7427      1.00000
    377       4.7629      1.00000
    378       4.7759      1.00000
    379       4.7805      1.00000
    380       4.7904      1.00000
    381       7.7074      1.00000
    382       8.4643      0.00000
    383       8.4668      0.00000
    384       8.4820      0.00000
    385       8.4942      0.00000
    386       8.5509      0.00000
    387       8.5646      0.00000
    388       8.5650      0.00000
    389       8.5707      0.00000
    390       8.5712      0.00000
    391       8.5878      0.00000
    392       8.6213      0.00000
    393       8.6297      0.00000
    394       8.6388      0.00000
    395       8.6429      0.00000
    396       8.6432      0.00000
    397       8.6482      0.00000
    398       8.6528      0.00000
    399       8.6533      0.00000
    400       8.6544      0.00000
    401       8.6561      0.00000
    402       8.6591      0.00000
    403       8.6745      0.00000
    404       8.6781      0.00000
    405       8.6802      0.00000
    406       8.6835      0.00000
    407       8.6957      0.00000
    408       8.7029      0.00000
    409       8.7117      0.00000
    410       8.7147      0.00000
    411       8.7381      0.00000
    412       8.7455      0.00000
    413       8.7544      0.00000
    414       8.7623      0.00000
    415       8.7691      0.00000
    416       8.7699      0.00000
    417       8.7708      0.00000
    418       8.7743      0.00000
    419       8.7762      0.00000
    420       8.7769      0.00000
    421       8.7808      0.00000
    422       8.7835      0.00000
    423       8.7843      0.00000
    424       8.7860      0.00000
    425       8.7882      0.00000
    426       8.7891      0.00000
    427       8.7911      0.00000
    428       8.7922      0.00000
    429       8.7948      0.00000
    430       8.8024      0.00000
    431       8.8082      0.00000
    432       8.8130      0.00000
    433       8.8204      0.00000
    434       8.8221      0.00000
    435       8.8249      0.00000
    436       8.8311      0.00000
    437       8.8394      0.00000
    438       8.8441      0.00000
    439       8.8553      0.00000
    440       8.8559      0.00000
    441       8.8656      0.00000
    442       8.8664      0.00000
    443       8.8732      0.00000
    444       8.8796      0.00000
    445       8.8802      0.00000
    446       8.8853      0.00000
    447       8.8864      0.00000
    448       8.8875      0.00000
    449       8.8953      0.00000
    450       8.9024      0.00000
    451       8.9037      0.00000
    452       8.9287      0.00000
    453       8.9357      0.00000
    454       8.9505      0.00000
    455       8.9511      0.00000
    456       8.9611      0.00000
    457       8.9630      0.00000
    458       8.9651      0.00000
    459       8.9716      0.00000
    460       8.9746      0.00000
    461       8.9775      0.00000
    462       8.9793      0.00000
    463       8.9812      0.00000
    464       8.9850      0.00000
 Fermi energy:         7.9389269243

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5296      1.00000
      2     -30.3874      1.00000
      3     -30.3869      1.00000
      4     -30.3792      1.00000
      5     -30.3759      1.00000
      6     -30.3715      1.00000
      7     -30.3420      1.00000
      8     -30.3182      1.00000
      9     -30.3139      1.00000
     10     -30.3124      1.00000
     11     -30.3101      1.00000
     12     -30.3014      1.00000
     13     -30.2988      1.00000
     14     -30.2851      1.00000
     15     -30.2818      1.00000
     16     -30.2765      1.00000
     17     -30.2697      1.00000
     18     -30.2639      1.00000
     19     -30.2612      1.00000
     20     -30.2582      1.00000
     21     -30.2516      1.00000
     22     -30.2262      1.00000
     23     -30.2182      1.00000
     24     -30.2119      1.00000
     25     -30.2079      1.00000
     26     -30.1907      1.00000
     27     -30.1893      1.00000
     28     -30.1836      1.00000
     29     -30.1770      1.00000
     30     -30.1641      1.00000
     31     -28.3535      1.00000
     32     -27.9269      1.00000
     33     -16.1040      1.00000
     34     -16.0434      1.00000
     35     -16.0389      1.00000
     36     -15.7734      1.00000
     37     -15.6941      1.00000
     38     -15.6860      1.00000
     39     -15.6782      1.00000
     40     -15.4107      1.00000
     41     -15.3110      1.00000
     42     -15.2964      1.00000
     43     -15.2806      1.00000
     44     -15.2763      1.00000
     45     -15.2548      1.00000
     46     -15.2497      1.00000
     47     -15.2382      1.00000
     48     -15.2133      1.00000
     49     -15.1808      1.00000
     50     -15.1767      1.00000
     51     -15.1629      1.00000
     52     -15.1612      1.00000
     53     -15.1579      1.00000
     54     -15.1469      1.00000
     55     -15.1410      1.00000
     56     -15.1400      1.00000
     57     -15.1380      1.00000
     58     -15.1342      1.00000
     59     -15.1161      1.00000
     60     -15.1047      1.00000
     61     -15.0991      1.00000
     62     -15.0959      1.00000
     63     -15.0755      1.00000
     64     -15.0169      1.00000
     65     -15.0071      1.00000
     66     -14.9253      1.00000
     67     -14.8957      1.00000
     68     -14.8709      1.00000
     69     -14.5861      1.00000
     70     -14.4444      1.00000
     71     -14.4409      1.00000
     72     -14.4312      1.00000
     73     -14.3769      1.00000
     74     -14.3466      1.00000
     75     -14.3444      1.00000
     76     -14.3177      1.00000
     77     -14.2687      1.00000
     78     -14.2625      1.00000
     79     -14.2557      1.00000
     80     -14.2292      1.00000
     81     -13.8387      1.00000
     82     -13.2826      1.00000
     83     -13.1846      1.00000
     84     -13.1721      1.00000
     85     -13.1566      1.00000
     86     -13.1559      1.00000
     87     -13.1190      1.00000
     88     -13.1148      1.00000
     89     -12.9950      1.00000
     90     -12.7786      1.00000
     91     -12.7749      1.00000
     92     -12.7629      1.00000
     93     -12.7374      1.00000
     94     -12.7350      1.00000
     95     -12.3358      1.00000
     96     -12.0679      1.00000
     97     -12.0640      1.00000
     98     -12.0397      1.00000
     99     -12.0385      1.00000
    100     -12.0359      1.00000
    101     -12.0335      1.00000
    102     -12.0015      1.00000
    103     -11.9818      1.00000
    104     -11.9678      1.00000
    105     -11.9502      1.00000
    106     -11.8957      1.00000
    107     -11.8758      1.00000
    108     -11.7094      1.00000
    109     -11.7005      1.00000
    110     -11.6968      1.00000
    111     -11.6888      1.00000
    112     -11.6774      1.00000
    113     -11.6720      1.00000
    114     -11.6623      1.00000
    115     -11.6611      1.00000
    116     -11.6607      1.00000
    117     -11.6475      1.00000
    118     -11.6371      1.00000
    119     -11.6238      1.00000
    120     -11.6233      1.00000
    121     -11.6151      1.00000
    122     -11.6131      1.00000
    123     -11.6061      1.00000
    124     -11.6036      1.00000
    125     -11.6009      1.00000
    126     -11.5933      1.00000
    127     -11.5919      1.00000
    128     -11.5904      1.00000
    129     -11.5894      1.00000
    130     -11.5875      1.00000
    131     -11.5804      1.00000
    132     -11.5657      1.00000
    133     -11.5616      1.00000
    134     -11.3990      1.00000
    135     -11.3836      1.00000
    136     -11.3478      1.00000
    137     -11.3250      1.00000
    138     -11.0438      1.00000
    139     -10.9988      1.00000
    140     -10.9321      1.00000
    141     -10.9301      1.00000
    142     -10.6853      1.00000
    143     -10.3814      1.00000
    144     -10.0785      1.00000
    145     -10.0736      1.00000
    146     -10.0515      1.00000
    147     -10.0290      1.00000
    148     -10.0155      1.00000
    149      -9.9831      1.00000
    150      -9.9621      1.00000
    151      -9.9367      1.00000
    152      -9.9355      1.00000
    153      -9.9100      1.00000
    154      -9.8477      1.00000
    155      -9.6497      1.00000
    156      -9.6074      1.00000
    157      -9.5708      1.00000
    158      -9.5657      1.00000
    159      -9.5582      1.00000
    160      -9.5180      1.00000
    161      -9.5088      1.00000
    162      -9.4982      1.00000
    163      -9.4967      1.00000
    164      -9.4430      1.00000
    165      -9.4329      1.00000
    166      -9.4283      1.00000
    167      -9.4189      1.00000
    168      -9.3707      1.00000
    169      -9.3688      1.00000
    170      -9.3525      1.00000
    171      -9.2939      1.00000
    172      -9.2888      1.00000
    173      -9.2757      1.00000
    174      -9.2522      1.00000
    175      -9.2413      1.00000
    176      -9.2294      1.00000
    177      -9.2131      1.00000
    178      -9.1623      1.00000
    179      -9.0231      1.00000
    180      -9.0165      1.00000
    181      -9.0121      1.00000
    182      -8.8749      1.00000
    183      -8.8689      1.00000
    184      -8.7844      1.00000
    185      -8.6090      1.00000
    186      -8.4310      1.00000
    187      -8.4105      1.00000
    188      -8.4090      1.00000
    189      -7.7810      1.00000
    190      -7.6764      1.00000
    191      -7.6686      1.00000
    192       0.2618      1.00000
    193       0.2628      1.00000
    194       0.2681      1.00000
    195       0.2693      1.00000
    196       0.2756      1.00000
    197       0.2867      1.00000
    198       1.1695      1.00000
    199       1.1894      1.00000
    200       1.1927      1.00000
    201       1.2019      1.00000
    202       1.2199      1.00000
    203       1.2505      1.00000
    204       1.2527      1.00000
    205       1.2561      1.00000
    206       1.2611      1.00000
    207       1.2620      1.00000
    208       1.2893      1.00000
    209       1.3239      1.00000
    210       1.3258      1.00000
    211       1.3323      1.00000
    212       1.3432      1.00000
    213       1.3449      1.00000
    214       1.3518      1.00000
    215       1.3592      1.00000
    216       1.3739      1.00000
    217       1.3753      1.00000
    218       1.3874      1.00000
    219       1.4036      1.00000
    220       1.4259      1.00000
    221       1.4603      1.00000
    222       1.4632      1.00000
    223       1.4681      1.00000
    224       1.5885      1.00000
    225       1.5930      1.00000
    226       1.6021      1.00000
    227       1.6296      1.00000
    228       1.6326      1.00000
    229       1.6387      1.00000
    230       1.6406      1.00000
    231       1.6454      1.00000
    232       1.6752      1.00000
    233       1.6781      1.00000
    234       1.6827      1.00000
    235       1.6853      1.00000
    236       1.6949      1.00000
    237       1.6965      1.00000
    238       1.7198      1.00000
    239       1.7228      1.00000
    240       1.7255      1.00000
    241       1.7285      1.00000
    242       1.7435      1.00000
    243       1.7470      1.00000
    244       1.7936      1.00000
    245       1.8156      1.00000
    246       1.8214      1.00000
    247       1.8623      1.00000
    248       1.8721      1.00000
    249       1.8983      1.00000
    250       1.9135      1.00000
    251       1.9813      1.00000
    252       1.9867      1.00000
    253       2.0121      1.00000
    254       2.0154      1.00000
    255       2.0298      1.00000
    256       2.0408      1.00000
    257       2.0971      1.00000
    258       2.1064      1.00000
    259       2.1309      1.00000
    260       2.1509      1.00000
    261       2.1889      1.00000
    262       2.1910      1.00000
    263       2.2426      1.00000
    264       2.2510      1.00000
    265       2.2544      1.00000
    266       2.4902      1.00000
    267       2.4994      1.00000
    268       2.5075      1.00000
    269       2.5117      1.00000
    270       2.5165      1.00000
    271       2.5202      1.00000
    272       2.5415      1.00000
    273       2.5511      1.00000
    274       2.5657      1.00000
    275       2.6669      1.00000
    276       2.6874      1.00000
    277       2.6976      1.00000
    278       2.8859      1.00000
    279       2.9646      1.00000
    280       2.9734      1.00000
    281       2.9801      1.00000
    282       3.0051      1.00000
    283       3.0187      1.00000
    284       3.0355      1.00000
    285       3.0454      1.00000
    286       3.0748      1.00000
    287       3.0866      1.00000
    288       3.1169      1.00000
    289       3.1344      1.00000
    290       3.1353      1.00000
    291       3.1632      1.00000
    292       3.1847      1.00000
    293       3.1960      1.00000
    294       3.2021      1.00000
    295       3.2196      1.00000
    296       3.2380      1.00000
    297       3.2406      1.00000
    298       3.2728      1.00000
    299       3.2792      1.00000
    300       3.2834      1.00000
    301       3.3021      1.00000
    302       3.3084      1.00000
    303       3.3113      1.00000
    304       3.3248      1.00000
    305       3.3289      1.00000
    306       3.3349      1.00000
    307       3.3404      1.00000
    308       3.3634      1.00000
    309       3.3662      1.00000
    310       3.3805      1.00000
    311       3.3813      1.00000
    312       3.3903      1.00000
    313       3.4468      1.00000
    314       3.4502      1.00000
    315       3.4610      1.00000
    316       3.4621      1.00000
    317       3.4729      1.00000
    318       3.5218      1.00000
    319       3.5242      1.00000
    320       3.5341      1.00000
    321       3.5524      1.00000
    322       3.5812      1.00000
    323       3.6043      1.00000
    324       3.6137      1.00000
    325       3.6246      1.00000
    326       3.6305      1.00000
    327       3.6715      1.00000
    328       3.7140      1.00000
    329       3.7239      1.00000
    330       3.7360      1.00000
    331       3.7505      1.00000
    332       3.7925      1.00000
    333       3.7952      1.00000
    334       3.8033      1.00000
    335       3.8415      1.00000
    336       3.8478      1.00000
    337       3.8499      1.00000
    338       3.8722      1.00000
    339       3.8769      1.00000
    340       3.8804      1.00000
    341       3.8845      1.00000
    342       3.9056      1.00000
    343       3.9071      1.00000
    344       3.9084      1.00000
    345       3.9113      1.00000
    346       3.9147      1.00000
    347       3.9362      1.00000
    348       3.9460      1.00000
    349       3.9484      1.00000
    350       3.9834      1.00000
    351       4.0006      1.00000
    352       4.0065      1.00000
    353       4.0161      1.00000
    354       4.0960      1.00000
    355       4.1052      1.00000
    356       4.1104      1.00000
    357       4.3192      1.00000
    358       4.3620      1.00000
    359       4.3939      1.00000
    360       4.4049      1.00000
    361       4.4064      1.00000
    362       4.4212      1.00000
    363       4.4417      1.00000
    364       4.4502      1.00000
    365       4.4640      1.00000
    366       4.4684      1.00000
    367       4.4696      1.00000
    368       4.4841      1.00000
    369       4.6442      1.00000
    370       4.6466      1.00000
    371       4.6527      1.00000
    372       4.7082      1.00000
    373       4.7277      1.00000
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    375       4.7294      1.00000
    376       4.7428      1.00000
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    379       4.7802      1.00000
    380       4.7903      1.00000
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    382       8.4643      0.00000
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    384       8.4821      0.00000
    385       8.4941      0.00000
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    387       8.5647      0.00000
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    390       8.5713      0.00000
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    392       8.6214      0.00000
    393       8.6297      0.00000
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    395       8.6428      0.00000
    396       8.6432      0.00000
    397       8.6489      0.00000
    398       8.6524      0.00000
    399       8.6535      0.00000
    400       8.6548      0.00000
    401       8.6553      0.00000
    402       8.6590      0.00000
    403       8.6751      0.00000
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    405       8.6802      0.00000
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    411       8.7381      0.00000
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    414       8.7625      0.00000
    415       8.7691      0.00000
    416       8.7700      0.00000
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    418       8.7739      0.00000
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    420       8.7769      0.00000
    421       8.7808      0.00000
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    423       8.7843      0.00000
    424       8.7860      0.00000
    425       8.7881      0.00000
    426       8.7890      0.00000
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    428       8.7922      0.00000
    429       8.7948      0.00000
    430       8.8023      0.00000
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    432       8.8130      0.00000
    433       8.8205      0.00000
    434       8.8221      0.00000
    435       8.8249      0.00000
    436       8.8313      0.00000
    437       8.8393      0.00000
    438       8.8440      0.00000
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    452       8.9287      0.00000
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    454       8.9505      0.00000
    455       8.9510      0.00000
    456       8.9611      0.00000
    457       8.9630      0.00000
    458       8.9651      0.00000
    459       8.9718      0.00000
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    461       8.9770      0.00000
    462       8.9796      0.00000
    463       8.9812      0.00000
    464       8.9855      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
 21.749 -16.323  -0.009  -0.010   0.011   0.006   0.006  -0.007
-16.323   8.070   0.005   0.005  -0.005  -0.004  -0.004   0.004
 -0.009   0.005  10.582   0.004  -0.002  -5.312  -0.003   0.002
 -0.010   0.005   0.004  10.583  -0.001  -0.003  -5.313   0.002
  0.011  -0.005  -0.002  -0.001  10.584   0.002   0.002  -5.315
  0.006  -0.004  -5.312  -0.003   0.002  14.045   0.002  -0.002
  0.006  -0.004  -0.003  -5.313   0.002   0.002  14.045  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   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
  0.002  -0.001  -0.006  -0.000   0.006   0.004   0.000  -0.003
 -0.004   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.003   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002   0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -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
 21.744 -16.319  -0.009  -0.010   0.011   0.006   0.006  -0.007
-16.319   8.066   0.005   0.005  -0.005  -0.004  -0.004   0.004
 -0.009   0.005  10.579   0.003  -0.002  -5.310  -0.002   0.002
 -0.010   0.005   0.003  10.580  -0.001  -0.002  -5.310   0.002
  0.011  -0.005  -0.002  -0.001  10.579   0.002   0.002  -5.312
  0.006  -0.004  -5.310  -0.002   0.002  14.043   0.002  -0.002
  0.006  -0.004  -0.002  -5.310   0.002   0.002  14.043  -0.002
 -0.007   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   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
  0.002  -0.001  -0.007  -0.000   0.006   0.004   0.000  -0.003
 -0.004   0.001   0.006   0.005  -0.000  -0.003  -0.003   0.000
 -0.000   0.000  -0.003   0.006   0.003   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.001   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.001   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.008  -0.008   0.010   0.003   0.003  -0.003  -0.011   0.025  -0.002  -0.007   0.006  -0.002   0.005  -0.000
 -0.001  -0.008   2.059   0.001  -0.000  -0.082  -0.000   0.000   0.005  -0.002   0.002  -0.000  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060  -0.000  -0.000  -0.082   0.000  -0.000  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000  -0.000   2.061   0.000   0.000  -0.083  -0.007  -0.000  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.003  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.003  -0.000  -0.082   0.000   0.000   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.004  -0.001   0.001   0.000   0.000
  0.000  -0.011   0.005  -0.000  -0.007  -0.003   0.000   0.003   0.768  -0.005   0.002   0.032  -0.002   0.151  -0.001   0.001
  0.000   0.025  -0.002  -0.003  -0.000   0.002   0.002   0.000  -0.005   0.763  -0.006  -0.009   0.006  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.002  -0.006   0.265  -0.001  -0.002   0.000  -0.001   0.047
  0.000  -0.007  -0.000   0.006  -0.008   0.000  -0.003   0.004   0.032  -0.009  -0.001   0.769  -0.003   0.007  -0.002  -0.000
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.151  -0.001   0.000   0.007  -0.000   0.031  -0.000   0.000
  0.001   0.005   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.002   0.001  -0.000   0.031  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001   0.047  -0.000  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.007  -0.002  -0.000   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.072   0.262   0.016  -0.008  -0.165  -0.013   0.005   0.043  -0.055   0.024  -0.002  -0.040   0.008  -0.011   0.004
  0.001  -0.001  -0.001  -0.005   0.024   0.002   0.005  -0.029  -0.090   0.100  -0.001  -0.090  -0.003  -0.019   0.020  -0.000
 -0.003  -0.013   0.186  -0.009   0.003  -0.123  -0.003   0.000   0.027  -0.002  -0.014  -0.001  -0.005   0.005   0.001  -0.002
 -0.001   0.064  -0.010  -0.318   0.002   0.015   0.204  -0.001  -0.001   0.043  -0.025  -0.048   0.031  -0.000   0.008  -0.004
 -0.000   0.040   0.002  -0.009   0.183   0.001   0.003  -0.124  -0.010  -0.000   0.032  -0.014   0.004  -0.001   0.000   0.006
  0.006  -0.039   0.014   0.015  -0.008  -0.004  -0.005   0.003  -0.002  -0.031   0.006   0.011  -0.034  -0.001  -0.007   0.001
 -0.001  -0.042   0.007  -0.002  -0.233  -0.003   0.000   0.158   0.014  -0.002   0.007   0.010   0.023   0.003  -0.001   0.001
 -0.005   0.081  -0.330  -0.021   0.011   0.187   0.015  -0.006  -0.050   0.062  -0.027   0.000   0.047  -0.009   0.012  -0.005
 -0.001   0.001   0.003   0.008  -0.033  -0.002  -0.006   0.032   0.100  -0.111   0.001   0.100   0.002   0.020  -0.022   0.000
  0.003   0.017  -0.237   0.009  -0.002   0.140   0.003  -0.001  -0.031   0.003   0.016   0.001   0.006  -0.006  -0.001   0.003
  0.002  -0.074   0.015   0.402  -0.004  -0.016  -0.233   0.002   0.001  -0.049   0.029   0.055  -0.035   0.000  -0.009   0.005
  0.001  -0.045  -0.002   0.011  -0.233  -0.001  -0.004   0.141   0.013   0.000  -0.035   0.016  -0.005   0.002  -0.000  -0.006
 -0.006   0.042  -0.017  -0.017   0.009   0.005   0.005  -0.003   0.002   0.034  -0.007  -0.012   0.039   0.001   0.007  -0.001
  0.000   0.048  -0.009   0.002   0.297   0.004   0.000  -0.180  -0.017   0.003  -0.009  -0.013  -0.025  -0.003   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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -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   0.001  -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   0.947   0.786   9.612
    2        2.032   5.847   0.947   0.786   9.611
    3        2.032   5.847   0.946   0.785   9.609
    4        2.031   5.846   0.942   0.780   9.600
    5        2.030   5.845   0.933   0.776   9.584
    6        2.030   5.845   0.935   0.776   9.586
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.737   1.177   9.801
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.929   0.774   9.577
   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   0.948   0.786   9.613
   15        2.032   5.847   0.949   0.786   9.614
   16        2.031   5.845   0.938   0.779   9.593
   17        2.073   5.814   0.737   1.178   9.801
   18        2.031   5.845   0.939   0.779   9.595
   19        2.032   5.847   0.951   0.785   9.615
   20        2.042   5.840   1.024   0.813   9.718
   21        2.042   5.840   1.024   0.813   9.718
   22        2.032   5.847   0.952   0.786   9.617
   23        2.032   5.847   0.949   0.784   9.612
   24        2.031   5.844   0.939   0.780   9.594
   25        2.032   5.847   0.949   0.784   9.611
   26        2.032   5.847   0.946   0.785   9.609
   27        2.030   5.844   0.929   0.774   9.576
   28        2.030   5.844   0.930   0.774   9.578
   29        2.032   5.847   0.949   0.783   9.611
   30        2.031   5.844   0.939   0.780   9.594
   31        2.032   5.847   0.949   0.784   9.612
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.577   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.087
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.081
   41        1.576   3.505   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.501   0.000   0.000   5.078
   46        1.577   3.512   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.087
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   3.507   0.000   0.000   5.083
   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.083
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.506   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.508   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.506   0.000   0.000   5.083
   79        1.574   3.496   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.578   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   87        1.576   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.576   3.505   0.000   0.000   5.081
   90        1.577   3.508   0.000   0.000   5.086
   91        1.577   3.503   0.000   0.000   5.080
   92        1.577   3.505   0.000   0.000   5.082
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.885  25.840 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.010   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.883   0.891
   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  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.892
   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  -0.000
   21        0.000   0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000  -0.000  -0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.011
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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      0.0744: real time      0.0744
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     54.9856: real time     55.0171
    FORNL :  cpu time      0.6476: real time      0.6485
    STRESS:  cpu time      1.9560: real time      1.9573
    FORCOR:  cpu time      0.2719: real time      0.2719
    FORHAR:  cpu time      0.0245: real time      0.0245
    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  -18354.05498-18356.21308-18363.72646    11.87952    -1.12270     3.52234
  Hartree  3586.85586  3585.39207  3585.19820    -3.46706    -0.49450     1.45291
  E(xc)   -2770.20349 -2770.20661 -2770.22237     0.13396    -0.00221     0.00803
  Local   -1466.36188 -1462.78089 -1454.43183    -6.45901     1.64755    -4.93497
  n-local   724.68180   724.86302   724.85758    -1.59500    -0.06220    -0.16297
  augment  -572.52421  -572.52288  -572.90756    -1.57322    -0.00241    -0.01648
  Kinetic 15511.39050 15511.41491 15510.42629     1.45636    -0.03910     0.11449
  Fock     -982.52825  -982.51073  -981.60468     1.80113    -0.00737    -0.08030
  -------------------------------------------------------------------------------------
  Total      37.42744    37.60791    37.76126     2.17668    -0.08294    -0.09696
  in kB      48.52174    48.75571    48.95452     2.82190    -0.10753    -0.12570
  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
 -----------------------------------------------------------------------------------------------
   -.916E+00 -.188E+02 -.175E+02   0.490E+00 0.191E+02 0.179E+02   0.328E+00 -.295E+00 -.308E+00   -.505E-03 0.123E-02 -.638E-03
   0.192E+02 0.121E+01 -.172E+02   -.196E+02 -.755E+00 0.177E+02   0.257E+00 -.358E+00 -.316E+00   -.758E-03 0.104E-02 -.991E-03
   0.194E+02 -.194E+02 -.150E+01   -.197E+02 0.197E+02 0.177E+01   0.228E+00 -.264E+00 -.213E+00   -.508E-03 0.295E-03 0.125E-02
   -.402E+01 -.530E+01 -.320E+01   0.403E+01 0.529E+01 0.341E+01   -.148E-01 -.148E-02 -.159E+00   0.116E-02 0.664E-03 -.879E-03
   -.385E+02 -.384E+02 -.415E+02   0.383E+02 0.382E+02 0.419E+02   0.139E+00 0.134E+00 -.358E+00   0.158E-03 -.357E-03 -.184E-03
   0.389E+02 0.397E+02 -.412E+02   -.387E+02 -.394E+02 0.416E+02   -.156E+00 -.188E+00 -.356E+00   0.409E-03 -.542E-03 -.300E-03
   0.523E+01 0.482E+01 -.311E+01   -.523E+01 -.479E+01 0.333E+01   -.660E-02 -.231E-01 -.159E+00   -.183E-03 -.967E-03 -.480E-03
   -.429E+02 -.434E+02 -.398E+02   0.426E+02 0.431E+02 0.389E+02   0.253E+00 0.183E+00 0.714E+00   0.113E-03 0.787E-03 -.457E-03
   0.115E+03 -.115E+03 -.115E+03   -.115E+03 0.115E+03 0.116E+03   -.200E+00 0.204E+00 0.309E+00   -.276E-03 -.227E-03 0.245E-03
   0.427E+02 0.434E+02 -.396E+02   -.425E+02 -.430E+02 0.387E+02   -.156E+00 -.284E+00 0.709E+00   -.336E-03 -.264E-03 -.185E-03
   0.376E+02 -.459E+02 0.393E+02   -.369E+02 0.456E+02 -.392E+02   -.546E+00 0.238E+00 -.821E-01   0.715E-03 0.278E-03 0.176E-03
   0.458E+02 -.371E+02 0.395E+02   -.455E+02 0.364E+02 -.394E+02   -.232E+00 0.528E+00 -.829E-01   -.345E-03 -.167E-03 0.147E-03
   0.579E+01 -.586E+01 0.694E+01   -.580E+01 0.584E+01 -.673E+01   0.845E-02 0.652E-03 -.158E+00   -.455E-03 0.101E-02 -.556E-03
   -.190E+02 0.158E+00 -.175E+02   0.194E+02 -.588E+00 0.179E+02   -.256E+00 0.328E+00 -.318E+00   0.775E-04 0.217E-04 -.263E-03
   0.742E-01 0.194E+02 -.173E+02   0.357E+00 -.197E+02 0.177E+02   -.324E+00 0.247E+00 -.313E+00   -.171E-03 -.463E-03 -.461E-03
   -.428E+02 -.421E+02 -.398E+02   0.426E+02 0.418E+02 0.389E+02   0.168E+00 0.213E+00 0.717E+00   0.361E-03 0.405E-03 0.161E-03
   -.115E+03 0.115E+03 -.115E+03   0.116E+03 -.116E+03 0.115E+03   0.220E+00 -.190E+00 0.304E+00   -.465E-03 0.681E-05 0.307E-03
   0.420E+02 0.433E+02 -.389E+02   -.417E+02 -.431E+02 0.380E+02   -.231E+00 -.177E+00 0.701E+00   0.140E-03 -.781E-03 0.763E-03
   -.122E+02 -.119E+02 -.506E+00   0.121E+02 0.119E+02 -.436E-01   0.575E-01 0.194E-01 0.420E+00   -.652E-03 0.832E-03 -.338E-04
   -.118E+03 -.119E+03 0.113E+03   0.117E+03 0.117E+03 -.112E+03   0.110E+01 0.109E+01 -.847E+00   -.727E-04 0.411E-03 0.500E-03
   0.117E+03 0.119E+03 0.113E+03   -.116E+03 -.117E+03 -.112E+03   -.105E+01 -.107E+01 -.833E+00   -.538E-03 -.176E-03 0.469E-03
   0.114E+02 0.122E+02 -.654E+00   -.113E+02 -.122E+02 0.117E+00   -.359E-01 -.605E-01 0.413E+00   -.541E-03 0.520E-03 -.499E-03
   -.286E+01 -.127E+02 0.144E+02   0.326E+01 0.126E+02 -.142E+02   -.304E+00 0.293E-01 -.141E+00   0.200E-03 0.963E-03 0.634E-03
   0.415E+02 -.413E+02 0.469E+02   -.408E+02 0.406E+02 -.460E+02   -.582E+00 0.563E+00 -.730E+00   0.194E-03 0.133E-03 0.191E-03
   0.128E+02 0.298E+01 0.142E+02   -.127E+02 -.339E+01 -.140E+02   -.638E-01 0.314E+00 -.141E+00   -.630E-03 -.812E-03 0.107E-02
   -.188E+02 0.193E+02 -.194E+01   0.191E+02 -.196E+02 0.222E+01   -.240E+00 0.220E+00 -.214E+00   0.119E-03 -.436E-03 0.223E-03
   -.460E+02 0.382E+02 0.400E+02   0.457E+02 -.375E+02 -.399E+02   0.256E+00 -.573E+00 -.105E+00   0.986E-03 -.896E-03 0.755E-04
   -.369E+02 0.457E+02 0.388E+02   0.362E+02 -.454E+02 -.387E+02   0.533E+00 -.249E+00 -.677E-01   0.428E-03 -.145E-02 0.403E-03
   -.132E+02 -.199E+01 0.138E+02   0.131E+02 0.241E+01 -.136E+02   0.855E-01 -.329E+00 -.128E+00   0.391E-03 0.409E-03 -.685E-04
   -.417E+02 0.422E+02 0.472E+02   0.410E+02 -.414E+02 -.463E+02   0.590E+00 -.616E+00 -.732E+00   0.184E-03 -.159E-03 -.606E-03
   0.208E+01 0.129E+02 0.134E+02   -.249E+01 -.128E+02 -.132E+02   0.322E+00 -.885E-01 -.123E+00   -.236E-03 -.819E-03 -.101E-03
   -.529E+01 0.618E+01 0.761E+01   0.531E+01 -.616E+01 -.739E+01   -.107E-01 -.198E-01 -.167E+00   0.517E-03 -.279E-03 0.440E-03
   -.391E+00 -.575E+00 0.365E+01   0.442E+00 0.653E+00 -.383E+01   -.484E-01 -.883E-01 0.162E+00   -.108E-03 -.155E-03 -.175E-03
   -.394E+02 0.403E+02 0.872E+01   0.402E+02 -.411E+02 -.898E+01   -.638E+00 0.652E+00 0.220E+00   0.378E-03 -.500E-03 0.755E-04
   -.283E+02 -.107E+02 0.273E+02   0.282E+02 0.116E+02 -.275E+02   0.297E-01 -.778E+00 0.114E+00   0.321E-03 -.125E-03 0.120E-04
   0.270E+02 0.281E+02 0.146E+02   -.269E+02 -.280E+02 -.158E+02   -.500E-01 -.319E-01 0.105E+01   -.981E-04 -.210E-03 -.134E-05
   -.183E+00 -.637E+00 0.581E+01   0.198E+00 0.714E+00 -.636E+01   -.124E-01 -.859E-01 0.476E+00   -.233E-03 0.302E-03 -.739E-04
   -.270E+02 -.275E+02 0.141E+02   0.269E+02 0.275E+02 -.153E+02   0.856E-01 0.421E-01 0.101E+01   0.565E-04 0.291E-03 0.184E-04
   0.280E+02 0.113E+02 0.272E+02   -.280E+02 -.122E+02 -.274E+02   -.166E-01 0.802E+00 0.112E+00   -.184E-03 -.285E-03 0.115E-03
   0.134E+01 0.759E+01 0.805E+01   -.176E+01 -.756E+01 -.818E+01   0.365E+00 -.466E-01 0.124E+00   0.197E-03 -.214E-03 0.289E-03
   -.757E+01 -.187E+01 0.815E+01   0.755E+01 0.236E+01 -.827E+01   0.162E-01 -.433E+00 0.122E+00   0.162E-04 -.206E-03 0.320E-03
   0.208E+00 0.404E+00 -.243E+01   -.201E+00 -.427E+00 0.271E+01   -.156E-01 -.786E-03 -.246E+00   -.296E-03 0.247E-03 -.291E-03
   -.809E+01 0.822E+01 -.694E+01   0.805E+01 -.816E+01 0.765E+01   0.397E-01 -.708E-01 -.617E+00   -.256E-04 0.166E-03 -.765E-04
   -.409E+02 -.502E+01 -.395E+02   0.418E+02 0.499E+01 0.401E+02   -.738E+00 0.228E-01 -.547E+00   0.169E-03 -.646E-04 -.258E-04
   0.314E+00 -.646E+00 0.326E+01   -.336E+00 0.660E+00 -.341E+01   0.144E-01 -.220E-01 0.125E+00   0.337E-03 -.245E-03 0.220E-03
   0.397E+02 -.400E+02 0.897E+01   -.404E+02 0.408E+02 -.924E+01   0.666E+00 -.638E+00 0.228E+00   -.608E-04 -.168E-03 0.137E-03
   0.107E+02 0.285E+02 0.271E+02   -.116E+02 -.284E+02 -.272E+02   0.738E+00 -.410E-01 0.117E+00   -.148E-03 -.487E-03 0.192E-03
   0.750E+01 0.180E+01 0.731E+01   -.750E+01 -.234E+01 -.738E+01   0.726E-02 0.460E+00 0.649E-01   -.997E-04 0.130E-03 -.379E-03
   -.156E+01 -.762E+01 0.796E+01   0.202E+01 0.760E+01 -.808E+01   -.410E+00 0.557E-02 0.109E+00   -.346E-03 0.185E-03 -.190E-03
   -.222E+00 -.437E+00 -.526E+01   0.229E+00 0.506E+00 0.653E+01   -.831E-02 -.850E-01 -.111E+01   0.380E-03 -.192E-03 0.224E-03
   0.753E+01 0.708E+01 0.973E+00   -.751E+01 -.699E+01 -.126E+01   -.233E-01 -.873E-01 0.244E+00   -.232E-03 -.598E-03 0.200E-03
   0.765E+00 -.155E+00 0.474E+00   -.804E+00 0.149E+00 -.520E+00   0.233E-01 -.137E-01 0.344E-01   0.150E-03 0.281E-03 -.640E-03
   -.719E+01 -.836E+01 0.102E+01   0.711E+01 0.834E+01 -.131E+01   0.710E-01 0.213E-01 0.246E+00   0.484E-03 0.591E-03 0.138E-03
   0.405E+02 0.571E+01 -.392E+02   -.413E+02 -.568E+01 0.398E+02   0.716E+00 -.448E-01 -.499E+00   -.294E-03 -.225E-03 -.208E-03
   -.628E+01 0.748E+01 -.717E+01   0.681E+01 -.738E+01 0.700E+01   -.461E+00 -.931E-01 0.157E+00   -.208E-03 -.195E-03 -.110E-03
   -.760E+01 0.647E+01 -.758E+01   0.754E+01 -.703E+01 0.745E+01   0.524E-01 0.478E+00 0.130E+00   0.213E-03 0.254E-03 -.298E-03
   -.106E+02 -.283E+02 0.268E+02   0.114E+02 0.283E+02 -.269E+02   -.731E+00 0.394E-01 0.890E-01   -.167E-04 0.184E-03 0.660E-04
   -.831E-01 -.551E+00 -.250E+01   0.636E-01 0.606E+00 0.278E+01   0.174E-01 -.643E-01 -.253E+00   -.895E-04 0.103E-03 -.678E-04
   0.799E+01 -.835E+01 -.751E+01   -.800E+01 0.833E+01 0.826E+01   0.103E-01 0.970E-02 -.654E+00   -.284E-03 0.478E-03 -.480E-03
   0.510E+01 0.413E+02 -.390E+02   -.505E+01 -.422E+02 0.396E+02   -.503E-01 0.725E+00 -.491E+00   -.259E-04 -.530E-03 0.255E-03
   0.761E+01 -.681E+01 -.675E+01   -.758E+01 0.735E+01 0.658E+01   -.174E-01 -.495E+00 0.150E+00   -.152E-03 0.603E-04 0.974E-04
   0.680E+01 -.829E+01 -.706E+01   -.734E+01 0.830E+01 0.690E+01   0.465E+00 -.104E-01 0.145E+00   0.328E-03 0.500E-03 -.181E-04
   -.557E+01 -.409E+02 -.394E+02   0.558E+01 0.418E+02 0.401E+02   -.552E-02 -.702E+00 -.530E+00   0.164E-03 0.152E-03 -.170E-04
   0.150E+02 -.156E+02 -.166E+02   -.143E+02 0.149E+02 0.160E+02   -.617E+00 0.587E+00 0.490E+00   -.291E-03 0.455E-03 -.318E-03
   0.342E+00 -.411E+00 -.178E+02   -.365E+00 0.477E+00 0.178E+02   0.115E-01 -.796E-01 -.246E-01   -.514E-04 0.251E-03 -.233E-03
   0.283E+01 -.187E+02 0.194E+01   -.279E+01 0.189E+02 -.197E+01   -.404E-01 -.229E+00 0.219E-01   -.111E-03 0.279E-04 0.213E-03
   -.188E+02 -.188E+02 -.138E+02   0.189E+02 0.189E+02 0.134E+02   -.873E-01 -.532E-01 0.334E+00   0.626E-03 0.535E-03 -.377E-04
   0.410E+00 0.339E+00 -.884E+02   -.451E+00 -.337E+00 0.897E+02   0.330E-01 -.149E-01 -.107E+01   0.105E-03 -.267E-03 0.212E-03
   0.185E+02 0.182E+02 -.141E+02   -.186E+02 -.183E+02 0.137E+02   0.875E-01 0.208E-01 0.324E+00   -.165E-03 -.377E-03 0.631E-04
   -.124E+00 -.449E+00 -.247E+01   0.167E+00 0.503E+00 0.243E+01   -.389E-01 -.730E-01 0.526E-01   0.273E-03 -.157E-03 -.149E-03
   -.194E+02 -.796E+02 0.203E+02   0.206E+02 0.797E+02 -.214E+02   -.102E+01 -.398E-01 0.948E+00   0.129E-03 0.142E-03 -.102E-03
   0.799E+02 0.198E+02 0.195E+02   -.800E+02 -.210E+02 -.206E+02   0.523E-01 0.104E+01 0.924E+00   -.337E-03 -.194E-03 0.110E-03
   -.220E+01 0.174E+02 0.182E+01   0.207E+01 -.174E+02 -.183E+01   0.107E+00 0.561E-01 0.978E-02   -.595E-05 -.887E-04 -.104E-03
   0.128E+02 -.127E+02 0.170E+02   -.123E+02 0.121E+02 -.171E+02   -.441E+00 0.499E+00 0.155E-01   -.326E-03 0.308E-03 -.374E-03
   0.482E+00 0.697E-01 0.173E+02   -.533E+00 -.695E-01 -.176E+02   0.416E-01 -.151E-01 0.228E+00   0.921E-04 0.203E-04 -.684E-04
   0.129E+01 0.369E+00 -.256E+01   -.133E+01 -.757E+00 0.283E+01   0.253E-01 0.325E+00 -.248E+00   0.418E-04 0.806E-03 -.232E-03
   -.154E+02 0.160E+02 -.165E+02   0.147E+02 -.153E+02 0.159E+02   0.601E+00 -.578E+00 0.531E+00   0.165E-03 -.327E-03 0.117E-03
   -.261E+00 -.415E+00 -.174E+02   0.286E+00 0.394E+00 0.174E+02   -.218E-01 0.920E-02 -.178E-03   -.157E-03 0.132E-03 -.118E-03
   -.793E+02 -.194E+02 0.194E+02   0.794E+02 0.206E+02 -.204E+02   -.398E-01 -.101E+01 0.924E+00   -.401E-04 0.889E-04 0.495E-03
   0.199E+02 0.799E+02 0.202E+02   -.211E+02 -.800E+02 -.213E+02   0.106E+01 -.690E-03 0.962E+00   -.109E-03 -.264E-03 0.523E-03
   0.177E+02 -.303E+01 0.190E+01   -.179E+02 0.294E+01 -.192E+01   0.158E+00 0.687E-01 0.213E-01   0.195E-03 -.258E-03 0.254E-03
   -.123E+01 -.163E+01 -.110E+01   -.382E+00 0.158E-01 0.287E+01   0.140E+01 0.140E+01 -.154E+01   -.131E-04 0.426E-03 0.414E-03
   0.298E+00 0.267E-01 0.729E+02   -.318E+00 -.121E-01 -.720E+02   0.101E-01 -.240E-01 -.781E+00   -.152E-03 -.209E-03 0.723E-03
   0.117E+01 0.206E+01 -.109E+01   0.456E+00 -.500E+00 0.285E+01   -.142E+01 -.137E+01 -.153E+01   -.671E-03 -.122E-03 0.313E-03
   0.853E-01 -.292E+00 -.421E+01   -.701E-01 0.294E+00 0.491E+01   -.156E-01 -.169E-01 -.600E+00   -.166E-03 0.643E-03 -.248E-03
   -.211E+01 -.191E+02 -.200E+01   0.223E+01 0.194E+02 0.200E+01   -.115E+00 -.209E+00 0.465E-02   -.337E-04 0.158E-04 0.572E-05
   0.184E+02 0.202E+01 -.210E+01   -.186E+02 -.209E+01 0.212E+01   0.163E+00 0.492E-01 -.761E-02   -.513E-05 -.115E-03 -.335E-03
   -.110E+01 -.221E+00 -.242E+01   0.118E+01 0.543E+00 0.269E+01   -.676E-01 -.298E+00 -.242E+00   0.346E-04 -.734E-04 0.943E-05
   -.178E+02 0.221E+01 0.190E+01   0.180E+02 -.214E+01 -.192E+01   -.161E+00 -.717E-01 0.224E-01   -.378E-04 -.102E-03 -.108E-03
   -.129E+02 0.128E+02 0.170E+02   0.124E+02 -.122E+02 -.170E+02   0.438E+00 -.477E+00 -.856E-02   0.356E-03 -.503E-03 -.271E-05
   -.264E+00 -.766E+00 0.178E+02   0.300E+00 0.821E+00 -.182E+02   -.297E-01 -.612E-01 0.289E+00   0.250E-03 -.345E-03 0.233E-03
   -.182E+02 -.169E+01 -.240E+01   0.184E+02 0.181E+01 0.245E+01   -.140E+00 -.137E+00 -.516E-01   0.170E-03 0.173E-03 -.137E-03
   0.200E+01 0.180E+02 -.192E+01   -.213E+01 -.181E+02 0.191E+01   0.119E+00 0.840E-01 0.344E-02   0.508E-04 -.401E-03 -.115E-03
   -.878E+00 -.159E+01 -.244E+01   0.126E+01 0.168E+01 0.270E+01   -.329E+00 -.925E-01 -.226E+00   -.147E-03 0.136E-03 -.362E-03
   0.338E+00 0.862E+00 -.235E+01   -.677E+00 -.900E+00 0.262E+01   0.298E+00 0.562E-02 -.243E+00   0.175E-03 0.466E-03 -.808E-04
 -----------------------------------------------------------------------------------------------
   -.262E+00 0.122E+01 0.515E+01   -.238E-12 -.185E-12 0.414E-12   0.246E+00 -.176E+01 -.295E+01   -.383E-03 0.555E-03 0.220E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36571      0.03114     -0.01306         0.001309     -0.015120      0.003103
      8.06084      2.72636     -0.01454         0.002433     -0.009405      0.013918
      8.06081      0.03034      2.67776        -0.009148      0.000710     -0.009963
      0.00731      0.03459      0.00107        -0.008641     -0.011297      0.005824
      2.68667      2.71361     -0.01853         0.006487      0.003160      0.008444
      5.37813      5.40589     -0.01793        -0.006167      0.001145      0.016796
      8.05760      8.08463      0.00188        -0.009997      0.005924      0.008051
      2.68429      0.03775      2.66537         0.001751     -0.009225      0.004798
      5.43148      2.66239      2.59170        -0.001314     -0.006657      0.002652
      8.05411      5.40734      2.66596         0.003674      0.001787     -0.011234
      5.37385      0.04478      5.35496        -0.005373     -0.003818     -0.008439
      8.04863      2.72013      5.35450         0.004044     -0.010638     -0.006708
      8.05106      0.04310      8.04425        -0.003489     -0.007017      0.010531
      0.00429      5.39383     -0.01239        -0.004908      0.003619      0.002606
      2.69748      8.08788     -0.01148         0.007783      0.010718     -0.001543
      0.01066      2.71055      2.66437         0.002438     -0.001577      0.000185
      2.63325      5.46063      2.59374         0.006480     -0.002466     -0.006543
      5.38022      8.08239      2.66682        -0.003919      0.010085     -0.009539
     -0.01236      0.01533      5.35299         0.009976     -0.007361     -0.003381
      2.58832      2.61454      5.43350         0.000726     -0.005685     -0.016941
      5.47803      5.50800      5.43521         0.010155      0.011878     -0.000383
      8.07657      8.10625      5.35408        -0.000339     -0.003868      0.001729
      2.69065      0.01449      8.05989         0.008882     -0.014726     -0.000526
      5.37957      2.71364      8.02076        -0.006989     -0.003461      0.002003
      8.07732      5.40328      8.06005        -0.000250      0.004723     -0.003812
      0.00350      8.08733      2.67918         0.002750      0.008236     -0.005292
      0.01579      5.40079      5.35593         0.004463      0.007530     -0.013759
      2.69052      8.07557      5.35753        -0.000644      0.017073     -0.012972
     -0.01117      2.71924      8.05850        -0.007369     -0.004886      0.000231
      2.68417      5.40659      8.02285         0.010104      0.005255      0.002785
      5.37267      8.10464      8.06073         0.001809      0.010080      0.004605
      0.01243      8.07995      8.04616         0.006877     -0.001917      0.000642
      9.39755      4.05241      4.01971         0.001440     -0.000950      0.007163
      1.30183      6.79452      4.04786        -0.007129     -0.010829      0.007378
      1.32969      4.02971      6.73031        -0.003222      0.004197     -0.005238
      6.75827      6.78858      4.03526        -0.000149     -0.006029      0.003562
      9.39780      9.41871      4.02015         0.005965      0.001115      0.000525
      1.31130      1.33534      4.03365         0.003096     -0.000428      0.005273
      6.73873      4.09510      6.73285        -0.002026      0.002343     -0.001316
      9.42258      6.74093      6.69909         0.002854     -0.011072      0.002444
      1.35004      9.39755      6.70008        -0.005282      0.001562      0.007390
      9.39946      4.06257      9.38145        -0.007111     -0.009647     -0.001599
      1.35788      6.73389      9.35163        -0.003333     -0.011166     -0.001170
      1.28482      4.02293      1.27513         0.000146     -0.005030     -0.000888
      4.03238      9.42275      4.02160         0.000004      0.008630      0.000228
      6.76590      1.32848      4.04457        -0.004517      0.017802      0.005998
      4.05928      6.76367      6.73618         0.002719     -0.003442     -0.002195
      6.71123      9.45888      6.69802         0.003964     -0.002465      0.000018
      9.37183      1.38086      6.69825        -0.001470     -0.002385     -0.001728
      4.03070      4.05342      9.26951         0.003591     -0.006192     -0.005432
      6.72090      6.74540      9.39420        -0.007513     -0.005088     -0.002940
      9.39827      9.42835      9.38229        -0.007487     -0.006698     -0.001785
      1.34522      1.36710      9.39266         0.004698      0.025534      0.000086
      6.78195      4.09920      1.27485        -0.000711     -0.004459      0.004755
      9.37885      6.73452      1.33903         0.008398     -0.003636      0.003882
      1.35102      9.44672      1.33732         0.000927     -0.000030      0.008317
      4.00418      1.35228      6.73190         0.007297      0.018052      0.000617
      4.03168      9.41960      9.38422         0.005538      0.003153     -0.002354
      6.70550      1.38313      9.34882         0.005721      0.005832      0.005960
      4.07104      6.81126      1.27865         0.003745     -0.008258     -0.007028
      6.71092      9.40484      1.33835         0.006312     -0.005321     -0.003748
      9.41523      1.37494      1.33748         0.000211      0.006399      0.001214
      3.99221      1.31157      1.27580        -0.006831      0.016097     -0.004580
      6.75651      1.33324      1.28279         0.001722      0.003220     -0.009279
      9.39967      4.05376      1.34205        -0.006376     -0.002902      0.004692
      9.40057      1.37323      4.01938        -0.003294      0.004400      0.000443
      1.34761      1.37703      1.34969         0.003698     -0.000638     -0.013242
      4.03289      4.06194      1.28968         0.001102     -0.003743     -0.008077
      6.71477      6.74042      1.35040         0.000931     -0.008012     -0.004584
      9.39692      9.42081      1.33463         0.004111     -0.009560      0.005000
      3.98176      1.48970      4.05751        -0.001629      0.011778     -0.004598
      6.60176      4.11574      4.05605        -0.004779      0.010997      0.011721
      9.39894      6.73087      4.02046        -0.000420      0.000019      0.004141
      6.69112      1.40743      6.68767        -0.000828      0.005653      0.004843
      9.40010      4.06004      6.69947         0.000623     -0.000996     -0.000239
      9.39550      1.37736      9.38318        -0.002967     -0.002984     -0.005304
      1.30470      6.78888      1.28531         0.004866     -0.006018      0.004739
      4.03141      9.42518      1.34478         0.003337      0.008403     -0.001872
      1.46332      4.00640      4.05346        -0.005728      0.013220      0.012924
      4.08688      6.63039      4.05996        -0.000230     -0.005438     -0.001100
      6.71073      9.42560      4.01921         0.000925      0.009268      0.006571
      1.31734      1.34179      6.72220        -0.007707     -0.001421      0.002499
      4.03499      4.05943      6.41259        -0.004003     -0.000817     -0.001672
      6.74789      6.78477      6.72528        -0.001253     -0.007560     -0.003638
      9.39770      9.42596      6.70243         0.000398      0.000672      0.000010
      4.03540      1.37357      9.36818        -0.005354      0.014165      0.004377
      6.71241      4.05599      9.36780        -0.003129      0.003163      0.005827
      9.40265      6.74677      9.38584         0.000843     -0.012135     -0.006390
      1.35415      9.42544      4.01978        -0.009214      0.003192      0.001577
      1.37040      6.71623      6.69125        -0.009274      0.003214     -0.006310
      4.03143      9.42205      6.70143         0.006653      0.003765      0.000614
      1.35217      4.06100      9.36780        -0.003896     -0.018480     -0.000176
      4.02992      6.73372      9.37213         0.012822      0.001715     -0.001191
      6.71701      9.42715      9.38381        -0.002941      0.002625      0.000899
      1.34774      9.41879      9.38499        -0.002446     -0.009151     -0.003886
 -----------------------------------------------------------------------------------
    total drift:                                0.050350     -0.688955      0.035560


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25931197 eV

  energy  without entropy=    -1021.25931197  energy(sigma->0) =    -1021.25931197

 d Force = 0.3755201E-03[-0.131E-03, 0.882E-03]  d Energy = 0.4017304E-03-0.262E-04
 d Force = 0.5779498E-01[ 0.472E-01, 0.684E-01]  d Ewald  = 0.5779321E-01 0.177E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9683: real time      3.9703


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000402  1 .order   -0.000376   -0.000882    0.000131
  (g-gl).g = 0.734E-03      g.g   = 0.685E-03  gl.gl    = 0.107E-02
 g(Force)  = 0.685E-03   g(Stress)= 0.000E+00 ortho     =-0.576E-05
 gamma     =   0.68342
 trial     =   1.29631
 opt step  =   1.14877  (harmonic =   1.12848) maximal distance =0.00167988
 next E    = -1021.259319   (d E  =  -0.00041)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0276: real time      0.0727
    FEWALD:  cpu time      0.0054: real time      0.0054

 real space projection operators:
  total allocation   :      64493.69 KBytes
  max/ min on nodes  :       4803.56       3672.88

    ORTHCH:  cpu time      0.2136: real time      0.2136
     LOOP+:  cpu time    378.5746: real time    379.0046


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2656: real time      0.2663
    SETDIJ:  cpu time      3.7182: real time      3.7198
     EDDAV:  cpu time     26.1603: real time     26.1785
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.2237: real time     30.2441

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.1277356E-03  (-0.8117926E-03)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.2530044 magnetization      -0.0000183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.58834036
  -Hartree energ DENC   =    -10757.44900175
  -exchange      EXHF   =      2069.63993764
  -V(xc)+E(xc)   XCENC  =      1528.30726106
  PAW double counting   =     61011.44021932   -60403.55485252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16736535
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25918396 eV

  energy without entropy =    -1021.25918396  energy(sigma->0) =    -1021.25918396
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2770: real time      0.2967
    SETDIJ:  cpu time      3.7030: real time      3.7042
     EDDAV:  cpu time     27.2671: real time     27.2857
       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     31.3266: real time     31.3661

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.1271771E-03  (-0.5594094E-04)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.2529872 magnetization      -0.0000151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.58834036
  -Hartree energ DENC   =    -10757.44746031
  -exchange      EXHF   =      2069.63994170
  -V(xc)+E(xc)   XCENC  =      1528.30726429
  PAW double counting   =     61011.45033757   -60403.56500987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16900215
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25931114 eV

  energy without entropy =    -1021.25931114  energy(sigma->0) =    -1021.25931114
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2991
    SETDIJ:  cpu time      3.6961: real time      3.6981
     EDDAV:  cpu time     27.6633: real time     27.6836
       DOS:  cpu time      0.0013: 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     31.7192: real time     31.7594

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.8895307E-05  (-0.4940915E-05)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.2529498 magnetization      -0.0000122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.58834036
  -Hartree energ DENC   =    -10757.44808530
  -exchange      EXHF   =      2069.64017926
  -V(xc)+E(xc)   XCENC  =      1528.30729907
  PAW double counting   =     61011.45966174   -60403.57438348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16860896
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25932003 eV

  energy without entropy =    -1021.25932003  energy(sigma->0) =    -1021.25932003
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2954
    SETDIJ:  cpu time      3.6922: real time      3.6943
     EDDAV:  cpu time     25.9371: real time     25.9550
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.9091: real time     29.9458

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.6011937E-06  (-0.6439093E-06)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.2529498 magnetization      -0.0000122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.58834036
  -Hartree energ DENC   =    -10757.44854844
  -exchange      EXHF   =      2069.63990872
  -V(xc)+E(xc)   XCENC  =      1528.30726569
  PAW double counting   =     61011.46324833   -60403.57803251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16777886
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25931943 eV

  energy without entropy =    -1021.25931943  energy(sigma->0) =    -1021.25931943
  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 -73.5949       2 -73.5992       3 -73.6144       4 -73.6535       5 -73.6612
       6 -73.6506       7 -73.6599       8 -73.6477       9 -69.8343      10 -73.6492
      11 -73.7354      12 -73.7400      13 -73.6844      14 -73.5946      15 -73.5889
      16 -73.6486      17 -69.8319      18 -73.6385      19 -73.6603      20 -73.5278
      21 -73.5284      22 -73.6545      23 -73.6743      24 -73.7067      25 -73.6772
      26 -73.6134      27 -73.7384      28 -73.7325      29 -73.6802      30 -73.7060
      31 -73.6739      32 -73.6778      33 -61.2909      34 -61.1753      35 -61.3306
      36 -61.3043      37 -61.3803      38 -61.3054      39 -61.3266      40 -61.2530
      41 -61.2560      42 -61.3732      43 -61.2135      44 -61.1370      45 -61.2807
      46 -61.1710      47 -61.3275      48 -61.2515      49 -61.2566      50 -61.2999
      51 -61.2699      52 -61.2158      53 -61.2699      54 -61.1420      55 -61.2236
      56 -61.2189      57 -61.3252      58 -61.3738      59 -61.2187      60 -61.1339
      61 -61.2224      62 -61.2215      63 -61.1418      64 -61.2806      65 -61.1769
      66 -61.2125      67 -61.2414      68 -61.0184      69 -61.2327      70 -61.2800
      71 -61.1502      72 -61.1529      73 -61.2118      74 -61.3333      75 -61.2557
      76 -61.2993      77 -61.2886      78 -61.1744      79 -61.1448      80 -61.1521
      81 -61.2125      82 -61.4833      83 -61.2551      84 -61.4858      85 -61.3200
      86 -61.2102      87 -61.2117      88 -61.3009      89 -61.2092      90 -61.3268
      91 -61.2508      92 -61.2184      93 -61.2090      94 -61.2940      95 -61.2943



 E-fermi :   7.9389     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9389033870

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5295      1.00000
      2     -30.3873      1.00000
      3     -30.3867      1.00000
      4     -30.3790      1.00000
      5     -30.3758      1.00000
      6     -30.3716      1.00000
      7     -30.3420      1.00000
      8     -30.3180      1.00000
      9     -30.3136      1.00000
     10     -30.3121      1.00000
     11     -30.3101      1.00000
     12     -30.3013      1.00000
     13     -30.2987      1.00000
     14     -30.2852      1.00000
     15     -30.2818      1.00000
     16     -30.2767      1.00000
     17     -30.2703      1.00000
     18     -30.2640      1.00000
     19     -30.2613      1.00000
     20     -30.2580      1.00000
     21     -30.2517      1.00000
     22     -30.2260      1.00000
     23     -30.2182      1.00000
     24     -30.2118      1.00000
     25     -30.2079      1.00000
     26     -30.1913      1.00000
     27     -30.1893      1.00000
     28     -30.1843      1.00000
     29     -30.1768      1.00000
     30     -30.1638      1.00000
     31     -28.3550      1.00000
     32     -27.9251      1.00000
     33     -16.1040      1.00000
     34     -16.0433      1.00000
     35     -16.0388      1.00000
     36     -15.7734      1.00000
     37     -15.6941      1.00000
     38     -15.6859      1.00000
     39     -15.6781      1.00000
     40     -15.4106      1.00000
     41     -15.3109      1.00000
     42     -15.2965      1.00000
     43     -15.2807      1.00000
     44     -15.2762      1.00000
     45     -15.2547      1.00000
     46     -15.2493      1.00000
     47     -15.2382      1.00000
     48     -15.2131      1.00000
     49     -15.1809      1.00000
     50     -15.1766      1.00000
     51     -15.1630      1.00000
     52     -15.1614      1.00000
     53     -15.1577      1.00000
     54     -15.1470      1.00000
     55     -15.1414      1.00000
     56     -15.1399      1.00000
     57     -15.1380      1.00000
     58     -15.1344      1.00000
     59     -15.1162      1.00000
     60     -15.1049      1.00000
     61     -15.0996      1.00000
     62     -15.0958      1.00000
     63     -15.0755      1.00000
     64     -15.0167      1.00000
     65     -15.0070      1.00000
     66     -14.9258      1.00000
     67     -14.8952      1.00000
     68     -14.8710      1.00000
     69     -14.5860      1.00000
     70     -14.4445      1.00000
     71     -14.4409      1.00000
     72     -14.4312      1.00000
     73     -14.3771      1.00000
     74     -14.3466      1.00000
     75     -14.3444      1.00000
     76     -14.3175      1.00000
     77     -14.2687      1.00000
     78     -14.2628      1.00000
     79     -14.2556      1.00000
     80     -14.2291      1.00000
     81     -13.8388      1.00000
     82     -13.2826      1.00000
     83     -13.1846      1.00000
     84     -13.1721      1.00000
     85     -13.1567      1.00000
     86     -13.1556      1.00000
     87     -13.1189      1.00000
     88     -13.1148      1.00000
     89     -12.9950      1.00000
     90     -12.7786      1.00000
     91     -12.7753      1.00000
     92     -12.7624      1.00000
     93     -12.7373      1.00000
     94     -12.7352      1.00000
     95     -12.3358      1.00000
     96     -12.0678      1.00000
     97     -12.0638      1.00000
     98     -12.0395      1.00000
     99     -12.0384      1.00000
    100     -12.0364      1.00000
    101     -12.0335      1.00000
    102     -12.0016      1.00000
    103     -11.9815      1.00000
    104     -11.9677      1.00000
    105     -11.9503      1.00000
    106     -11.8958      1.00000
    107     -11.8760      1.00000
    108     -11.7093      1.00000
    109     -11.7004      1.00000
    110     -11.6967      1.00000
    111     -11.6889      1.00000
    112     -11.6775      1.00000
    113     -11.6720      1.00000
    114     -11.6618      1.00000
    115     -11.6614      1.00000
    116     -11.6607      1.00000
    117     -11.6475      1.00000
    118     -11.6372      1.00000
    119     -11.6238      1.00000
    120     -11.6231      1.00000
    121     -11.6151      1.00000
    122     -11.6130      1.00000
    123     -11.6062      1.00000
    124     -11.6035      1.00000
    125     -11.6010      1.00000
    126     -11.5933      1.00000
    127     -11.5923      1.00000
    128     -11.5904      1.00000
    129     -11.5892      1.00000
    130     -11.5876      1.00000
    131     -11.5805      1.00000
    132     -11.5656      1.00000
    133     -11.5618      1.00000
    134     -11.3990      1.00000
    135     -11.3834      1.00000
    136     -11.3472      1.00000
    137     -11.3259      1.00000
    138     -11.0437      1.00000
    139     -11.0005      1.00000
    140     -10.9329      1.00000
    141     -10.9283      1.00000
    142     -10.6860      1.00000
    143     -10.3801      1.00000
    144     -10.0784      1.00000
    145     -10.0737      1.00000
    146     -10.0516      1.00000
    147     -10.0290      1.00000
    148     -10.0153      1.00000
    149      -9.9828      1.00000
    150      -9.9611      1.00000
    151      -9.9375      1.00000
    152      -9.9350      1.00000
    153      -9.9110      1.00000
    154      -9.8473      1.00000
    155      -9.6501      1.00000
    156      -9.6072      1.00000
    157      -9.5708      1.00000
    158      -9.5653      1.00000
    159      -9.5585      1.00000
    160      -9.5178      1.00000
    161      -9.5086      1.00000
    162      -9.4983      1.00000
    163      -9.4968      1.00000
    164      -9.4426      1.00000
    165      -9.4333      1.00000
    166      -9.4284      1.00000
    167      -9.4191      1.00000
    168      -9.3708      1.00000
    169      -9.3689      1.00000
    170      -9.3525      1.00000
    171      -9.2922      1.00000
    172      -9.2902      1.00000
    173      -9.2758      1.00000
    174      -9.2508      1.00000
    175      -9.2411      1.00000
    176      -9.2311      1.00000
    177      -9.2129      1.00000
    178      -9.1623      1.00000
    179      -9.0223      1.00000
    180      -9.0206      1.00000
    181      -9.0118      1.00000
    182      -8.8704      1.00000
    183      -8.8688      1.00000
    184      -8.7878      1.00000
    185      -8.6082      1.00000
    186      -8.4311      1.00000
    187      -8.4103      1.00000
    188      -8.4088      1.00000
    189      -7.7809      1.00000
    190      -7.6762      1.00000
    191      -7.6684      1.00000
    192       0.2618      1.00000
    193       0.2629      1.00000
    194       0.2681      1.00000
    195       0.2692      1.00000
    196       0.2756      1.00000
    197       0.2866      1.00000
    198       1.1696      1.00000
    199       1.1889      1.00000
    200       1.1930      1.00000
    201       1.2017      1.00000
    202       1.2200      1.00000
    203       1.2505      1.00000
    204       1.2527      1.00000
    205       1.2561      1.00000
    206       1.2612      1.00000
    207       1.2621      1.00000
    208       1.2893      1.00000
    209       1.3239      1.00000
    210       1.3258      1.00000
    211       1.3323      1.00000
    212       1.3432      1.00000
    213       1.3450      1.00000
    214       1.3517      1.00000
    215       1.3592      1.00000
    216       1.3739      1.00000
    217       1.3752      1.00000
    218       1.3874      1.00000
    219       1.4038      1.00000
    220       1.4257      1.00000
    221       1.4603      1.00000
    222       1.4628      1.00000
    223       1.4686      1.00000
    224       1.5884      1.00000
    225       1.5931      1.00000
    226       1.6020      1.00000
    227       1.6300      1.00000
    228       1.6322      1.00000
    229       1.6391      1.00000
    230       1.6402      1.00000
    231       1.6455      1.00000
    232       1.6752      1.00000
    233       1.6779      1.00000
    234       1.6827      1.00000
    235       1.6851      1.00000
    236       1.6948      1.00000
    237       1.6966      1.00000
    238       1.7199      1.00000
    239       1.7227      1.00000
    240       1.7257      1.00000
    241       1.7286      1.00000
    242       1.7434      1.00000
    243       1.7470      1.00000
    244       1.7936      1.00000
    245       1.8155      1.00000
    246       1.8214      1.00000
    247       1.8622      1.00000
    248       1.8720      1.00000
    249       1.8983      1.00000
    250       1.9136      1.00000
    251       1.9814      1.00000
    252       1.9868      1.00000
    253       2.0121      1.00000
    254       2.0154      1.00000
    255       2.0299      1.00000
    256       2.0408      1.00000
    257       2.0973      1.00000
    258       2.1064      1.00000
    259       2.1309      1.00000
    260       2.1507      1.00000
    261       2.1888      1.00000
    262       2.1908      1.00000
    263       2.2427      1.00000
    264       2.2510      1.00000
    265       2.2543      1.00000
    266       2.4902      1.00000
    267       2.4994      1.00000
    268       2.5074      1.00000
    269       2.5119      1.00000
    270       2.5165      1.00000
    271       2.5202      1.00000
    272       2.5415      1.00000
    273       2.5511      1.00000
    274       2.5657      1.00000
    275       2.6669      1.00000
    276       2.6879      1.00000
    277       2.6972      1.00000
    278       2.8859      1.00000
    279       2.9645      1.00000
    280       2.9735      1.00000
    281       2.9801      1.00000
    282       3.0051      1.00000
    283       3.0188      1.00000
    284       3.0355      1.00000
    285       3.0454      1.00000
    286       3.0747      1.00000
    287       3.0867      1.00000
    288       3.1176      1.00000
    289       3.1336      1.00000
    290       3.1353      1.00000
    291       3.1633      1.00000
    292       3.1847      1.00000
    293       3.1960      1.00000
    294       3.2021      1.00000
    295       3.2199      1.00000
    296       3.2379      1.00000
    297       3.2406      1.00000
    298       3.2727      1.00000
    299       3.2792      1.00000
    300       3.2834      1.00000
    301       3.3020      1.00000
    302       3.3083      1.00000
    303       3.3112      1.00000
    304       3.3247      1.00000
    305       3.3292      1.00000
    306       3.3350      1.00000
    307       3.3402      1.00000
    308       3.3634      1.00000
    309       3.3662      1.00000
    310       3.3804      1.00000
    311       3.3812      1.00000
    312       3.3904      1.00000
    313       3.4469      1.00000
    314       3.4502      1.00000
    315       3.4612      1.00000
    316       3.4622      1.00000
    317       3.4728      1.00000
    318       3.5218      1.00000
    319       3.5241      1.00000
    320       3.5341      1.00000
    321       3.5526      1.00000
    322       3.5812      1.00000
    323       3.6036      1.00000
    324       3.6138      1.00000
    325       3.6252      1.00000
    326       3.6304      1.00000
    327       3.6716      1.00000
    328       3.7141      1.00000
    329       3.7229      1.00000
    330       3.7370      1.00000
    331       3.7504      1.00000
    332       3.7922      1.00000
    333       3.7953      1.00000
    334       3.8032      1.00000
    335       3.8415      1.00000
    336       3.8470      1.00000
    337       3.8507      1.00000
    338       3.8726      1.00000
    339       3.8764      1.00000
    340       3.8806      1.00000
    341       3.8845      1.00000
    342       3.9057      1.00000
    343       3.9070      1.00000
    344       3.9082      1.00000
    345       3.9112      1.00000
    346       3.9151      1.00000
    347       3.9363      1.00000
    348       3.9458      1.00000
    349       3.9484      1.00000
    350       3.9833      1.00000
    351       4.0005      1.00000
    352       4.0064      1.00000
    353       4.0162      1.00000
    354       4.0960      1.00000
    355       4.1053      1.00000
    356       4.1102      1.00000
    357       4.3192      1.00000
    358       4.3619      1.00000
    359       4.3940      1.00000
    360       4.4051      1.00000
    361       4.4062      1.00000
    362       4.4213      1.00000
    363       4.4417      1.00000
    364       4.4505      1.00000
    365       4.4637      1.00000
    366       4.4679      1.00000
    367       4.4697      1.00000
    368       4.4841      1.00000
    369       4.6442      1.00000
    370       4.6461      1.00000
    371       4.6531      1.00000
    372       4.7082      1.00000
    373       4.7268      1.00000
    374       4.7290      1.00000
    375       4.7298      1.00000
    376       4.7426      1.00000
    377       4.7628      1.00000
    378       4.7759      1.00000
    379       4.7806      1.00000
    380       4.7903      1.00000
    381       7.7076      1.00000
    382       8.4643      0.00000
    383       8.4669      0.00000
    384       8.4820      0.00000
    385       8.4942      0.00000
    386       8.5510      0.00000
    387       8.5647      0.00000
    388       8.5651      0.00000
    389       8.5707      0.00000
    390       8.5713      0.00000
    391       8.5879      0.00000
    392       8.6214      0.00000
    393       8.6297      0.00000
    394       8.6389      0.00000
    395       8.6429      0.00000
    396       8.6431      0.00000
    397       8.6483      0.00000
    398       8.6527      0.00000
    399       8.6533      0.00000
    400       8.6544      0.00000
    401       8.6561      0.00000
    402       8.6591      0.00000
    403       8.6745      0.00000
    404       8.6781      0.00000
    405       8.6802      0.00000
    406       8.6834      0.00000
    407       8.6959      0.00000
    408       8.7028      0.00000
    409       8.7119      0.00000
    410       8.7147      0.00000
    411       8.7381      0.00000
    412       8.7453      0.00000
    413       8.7546      0.00000
    414       8.7624      0.00000
    415       8.7692      0.00000
    416       8.7700      0.00000
    417       8.7709      0.00000
    418       8.7744      0.00000
    419       8.7762      0.00000
    420       8.7769      0.00000
    421       8.7807      0.00000
    422       8.7836      0.00000
    423       8.7844      0.00000
    424       8.7861      0.00000
    425       8.7883      0.00000
    426       8.7891      0.00000
    427       8.7912      0.00000
    428       8.7922      0.00000
    429       8.7948      0.00000
    430       8.8024      0.00000
    431       8.8083      0.00000
    432       8.8131      0.00000
    433       8.8203      0.00000
    434       8.8220      0.00000
    435       8.8248      0.00000
    436       8.8311      0.00000
    437       8.8393      0.00000
    438       8.8441      0.00000
    439       8.8553      0.00000
    440       8.8559      0.00000
    441       8.8656      0.00000
    442       8.8663      0.00000
    443       8.8731      0.00000
    444       8.8795      0.00000
    445       8.8802      0.00000
    446       8.8854      0.00000
    447       8.8863      0.00000
    448       8.8874      0.00000
    449       8.8953      0.00000
    450       8.9023      0.00000
    451       8.9036      0.00000
    452       8.9287      0.00000
    453       8.9359      0.00000
    454       8.9505      0.00000
    455       8.9512      0.00000
    456       8.9612      0.00000
    457       8.9631      0.00000
    458       8.9652      0.00000
    459       8.9717      0.00000
    460       8.9745      0.00000
    461       8.9774      0.00000
    462       8.9793      0.00000
    463       8.9813      0.00000
    464       8.9849      0.00000
 Fermi energy:         7.9389033870

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5295      1.00000
      2     -30.3873      1.00000
      3     -30.3867      1.00000
      4     -30.3790      1.00000
      5     -30.3758      1.00000
      6     -30.3716      1.00000
      7     -30.3420      1.00000
      8     -30.3180      1.00000
      9     -30.3136      1.00000
     10     -30.3121      1.00000
     11     -30.3101      1.00000
     12     -30.3013      1.00000
     13     -30.2987      1.00000
     14     -30.2852      1.00000
     15     -30.2817      1.00000
     16     -30.2767      1.00000
     17     -30.2699      1.00000
     18     -30.2637      1.00000
     19     -30.2615      1.00000
     20     -30.2583      1.00000
     21     -30.2517      1.00000
     22     -30.2261      1.00000
     23     -30.2184      1.00000
     24     -30.2118      1.00000
     25     -30.2078      1.00000
     26     -30.1908      1.00000
     27     -30.1893      1.00000
     28     -30.1839      1.00000
     29     -30.1773      1.00000
     30     -30.1643      1.00000
     31     -28.3534      1.00000
     32     -27.9267      1.00000
     33     -16.1040      1.00000
     34     -16.0434      1.00000
     35     -16.0388      1.00000
     36     -15.7734      1.00000
     37     -15.6941      1.00000
     38     -15.6859      1.00000
     39     -15.6781      1.00000
     40     -15.4106      1.00000
     41     -15.3109      1.00000
     42     -15.2965      1.00000
     43     -15.2807      1.00000
     44     -15.2764      1.00000
     45     -15.2546      1.00000
     46     -15.2495      1.00000
     47     -15.2382      1.00000
     48     -15.2130      1.00000
     49     -15.1809      1.00000
     50     -15.1766      1.00000
     51     -15.1630      1.00000
     52     -15.1615      1.00000
     53     -15.1577      1.00000
     54     -15.1470      1.00000
     55     -15.1413      1.00000
     56     -15.1399      1.00000
     57     -15.1381      1.00000
     58     -15.1344      1.00000
     59     -15.1162      1.00000
     60     -15.1049      1.00000
     61     -15.0993      1.00000
     62     -15.0958      1.00000
     63     -15.0755      1.00000
     64     -15.0168      1.00000
     65     -15.0070      1.00000
     66     -14.9252      1.00000
     67     -14.8958      1.00000
     68     -14.8710      1.00000
     69     -14.5860      1.00000
     70     -14.4445      1.00000
     71     -14.4409      1.00000
     72     -14.4312      1.00000
     73     -14.3771      1.00000
     74     -14.3465      1.00000
     75     -14.3443      1.00000
     76     -14.3175      1.00000
     77     -14.2687      1.00000
     78     -14.2627      1.00000
     79     -14.2557      1.00000
     80     -14.2291      1.00000
     81     -13.8388      1.00000
     82     -13.2826      1.00000
     83     -13.1846      1.00000
     84     -13.1721      1.00000
     85     -13.1566      1.00000
     86     -13.1558      1.00000
     87     -13.1189      1.00000
     88     -13.1148      1.00000
     89     -12.9950      1.00000
     90     -12.7786      1.00000
     91     -12.7750      1.00000
     92     -12.7628      1.00000
     93     -12.7373      1.00000
     94     -12.7352      1.00000
     95     -12.3359      1.00000
     96     -12.0678      1.00000
     97     -12.0637      1.00000
     98     -12.0396      1.00000
     99     -12.0387      1.00000
    100     -12.0359      1.00000
    101     -12.0336      1.00000
    102     -12.0015      1.00000
    103     -11.9816      1.00000
    104     -11.9677      1.00000
    105     -11.9502      1.00000
    106     -11.8957      1.00000
    107     -11.8761      1.00000
    108     -11.7093      1.00000
    109     -11.7004      1.00000
    110     -11.6968      1.00000
    111     -11.6888      1.00000
    112     -11.6774      1.00000
    113     -11.6720      1.00000
    114     -11.6623      1.00000
    115     -11.6611      1.00000
    116     -11.6607      1.00000
    117     -11.6474      1.00000
    118     -11.6372      1.00000
    119     -11.6238      1.00000
    120     -11.6231      1.00000
    121     -11.6151      1.00000
    122     -11.6129      1.00000
    123     -11.6061      1.00000
    124     -11.6036      1.00000
    125     -11.6008      1.00000
    126     -11.5933      1.00000
    127     -11.5921      1.00000
    128     -11.5905      1.00000
    129     -11.5894      1.00000
    130     -11.5877      1.00000
    131     -11.5805      1.00000
    132     -11.5658      1.00000
    133     -11.5617      1.00000
    134     -11.3989      1.00000
    135     -11.3836      1.00000
    136     -11.3478      1.00000
    137     -11.3250      1.00000
    138     -11.0437      1.00000
    139     -10.9989      1.00000
    140     -10.9321      1.00000
    141     -10.9302      1.00000
    142     -10.6853      1.00000
    143     -10.3814      1.00000
    144     -10.0784      1.00000
    145     -10.0736      1.00000
    146     -10.0515      1.00000
    147     -10.0290      1.00000
    148     -10.0155      1.00000
    149      -9.9830      1.00000
    150      -9.9621      1.00000
    151      -9.9367      1.00000
    152      -9.9355      1.00000
    153      -9.9100      1.00000
    154      -9.8476      1.00000
    155      -9.6496      1.00000
    156      -9.6074      1.00000
    157      -9.5709      1.00000
    158      -9.5655      1.00000
    159      -9.5583      1.00000
    160      -9.5178      1.00000
    161      -9.5087      1.00000
    162      -9.4982      1.00000
    163      -9.4968      1.00000
    164      -9.4430      1.00000
    165      -9.4330      1.00000
    166      -9.4283      1.00000
    167      -9.4192      1.00000
    168      -9.3708      1.00000
    169      -9.3688      1.00000
    170      -9.3525      1.00000
    171      -9.2939      1.00000
    172      -9.2889      1.00000
    173      -9.2758      1.00000
    174      -9.2522      1.00000
    175      -9.2413      1.00000
    176      -9.2293      1.00000
    177      -9.2131      1.00000
    178      -9.1623      1.00000
    179      -9.0230      1.00000
    180      -9.0165      1.00000
    181      -9.0121      1.00000
    182      -8.8749      1.00000
    183      -8.8689      1.00000
    184      -8.7844      1.00000
    185      -8.6090      1.00000
    186      -8.4309      1.00000
    187      -8.4104      1.00000
    188      -8.4089      1.00000
    189      -7.7810      1.00000
    190      -7.6763      1.00000
    191      -7.6686      1.00000
    192       0.2618      1.00000
    193       0.2628      1.00000
    194       0.2681      1.00000
    195       0.2693      1.00000
    196       0.2756      1.00000
    197       0.2866      1.00000
    198       1.1696      1.00000
    199       1.1893      1.00000
    200       1.1927      1.00000
    201       1.2019      1.00000
    202       1.2199      1.00000
    203       1.2505      1.00000
    204       1.2528      1.00000
    205       1.2561      1.00000
    206       1.2610      1.00000
    207       1.2620      1.00000
    208       1.2893      1.00000
    209       1.3239      1.00000
    210       1.3258      1.00000
    211       1.3323      1.00000
    212       1.3432      1.00000
    213       1.3449      1.00000
    214       1.3518      1.00000
    215       1.3593      1.00000
    216       1.3739      1.00000
    217       1.3752      1.00000
    218       1.3874      1.00000
    219       1.4037      1.00000
    220       1.4258      1.00000
    221       1.4603      1.00000
    222       1.4633      1.00000
    223       1.4681      1.00000
    224       1.5884      1.00000
    225       1.5931      1.00000
    226       1.6021      1.00000
    227       1.6295      1.00000
    228       1.6326      1.00000
    229       1.6387      1.00000
    230       1.6406      1.00000
    231       1.6455      1.00000
    232       1.6752      1.00000
    233       1.6780      1.00000
    234       1.6827      1.00000
    235       1.6852      1.00000
    236       1.6949      1.00000
    237       1.6964      1.00000
    238       1.7198      1.00000
    239       1.7228      1.00000
    240       1.7256      1.00000
    241       1.7285      1.00000
    242       1.7435      1.00000
    243       1.7470      1.00000
    244       1.7936      1.00000
    245       1.8155      1.00000
    246       1.8214      1.00000
    247       1.8622      1.00000
    248       1.8721      1.00000
    249       1.8983      1.00000
    250       1.9136      1.00000
    251       1.9814      1.00000
    252       1.9868      1.00000
    253       2.0121      1.00000
    254       2.0154      1.00000
    255       2.0299      1.00000
    256       2.0408      1.00000
    257       2.0971      1.00000
    258       2.1063      1.00000
    259       2.1308      1.00000
    260       2.1510      1.00000
    261       2.1888      1.00000
    262       2.1909      1.00000
    263       2.2426      1.00000
    264       2.2510      1.00000
    265       2.2543      1.00000
    266       2.4902      1.00000
    267       2.4994      1.00000
    268       2.5074      1.00000
    269       2.5118      1.00000
    270       2.5165      1.00000
    271       2.5202      1.00000
    272       2.5415      1.00000
    273       2.5511      1.00000
    274       2.5657      1.00000
    275       2.6668      1.00000
    276       2.6875      1.00000
    277       2.6976      1.00000
    278       2.8859      1.00000
    279       2.9645      1.00000
    280       2.9735      1.00000
    281       2.9801      1.00000
    282       3.0051      1.00000
    283       3.0188      1.00000
    284       3.0355      1.00000
    285       3.0454      1.00000
    286       3.0747      1.00000
    287       3.0866      1.00000
    288       3.1168      1.00000
    289       3.1344      1.00000
    290       3.1353      1.00000
    291       3.1632      1.00000
    292       3.1846      1.00000
    293       3.1961      1.00000
    294       3.2021      1.00000
    295       3.2198      1.00000
    296       3.2380      1.00000
    297       3.2405      1.00000
    298       3.2728      1.00000
    299       3.2791      1.00000
    300       3.2834      1.00000
    301       3.3021      1.00000
    302       3.3083      1.00000
    303       3.3112      1.00000
    304       3.3247      1.00000
    305       3.3289      1.00000
    306       3.3348      1.00000
    307       3.3404      1.00000
    308       3.3633      1.00000
    309       3.3661      1.00000
    310       3.3806      1.00000
    311       3.3812      1.00000
    312       3.3903      1.00000
    313       3.4469      1.00000
    314       3.4502      1.00000
    315       3.4611      1.00000
    316       3.4621      1.00000
    317       3.4728      1.00000
    318       3.5218      1.00000
    319       3.5242      1.00000
    320       3.5341      1.00000
    321       3.5526      1.00000
    322       3.5812      1.00000
    323       3.6043      1.00000
    324       3.6137      1.00000
    325       3.6246      1.00000
    326       3.6304      1.00000
    327       3.6715      1.00000
    328       3.7141      1.00000
    329       3.7239      1.00000
    330       3.7360      1.00000
    331       3.7505      1.00000
    332       3.7924      1.00000
    333       3.7951      1.00000
    334       3.8032      1.00000
    335       3.8415      1.00000
    336       3.8477      1.00000
    337       3.8499      1.00000
    338       3.8722      1.00000
    339       3.8769      1.00000
    340       3.8804      1.00000
    341       3.8844      1.00000
    342       3.9056      1.00000
    343       3.9071      1.00000
    344       3.9083      1.00000
    345       3.9114      1.00000
    346       3.9147      1.00000
    347       3.9363      1.00000
    348       3.9459      1.00000
    349       3.9484      1.00000
    350       3.9833      1.00000
    351       4.0006      1.00000
    352       4.0063      1.00000
    353       4.0162      1.00000
    354       4.0960      1.00000
    355       4.1052      1.00000
    356       4.1104      1.00000
    357       4.3192      1.00000
    358       4.3621      1.00000
    359       4.3939      1.00000
    360       4.4049      1.00000
    361       4.4064      1.00000
    362       4.4212      1.00000
    363       4.4417      1.00000
    364       4.4503      1.00000
    365       4.4640      1.00000
    366       4.4683      1.00000
    367       4.4695      1.00000
    368       4.4841      1.00000
    369       4.6442      1.00000
    370       4.6464      1.00000
    371       4.6527      1.00000
    372       4.7082      1.00000
    373       4.7277      1.00000
    374       4.7285      1.00000
    375       4.7294      1.00000
    376       4.7426      1.00000
    377       4.7629      1.00000
    378       4.7762      1.00000
    379       4.7803      1.00000
    380       4.7902      1.00000
    381       7.7093      1.00000
    382       8.4644      0.00000
    383       8.4669      0.00000
    384       8.4821      0.00000
    385       8.4941      0.00000
    386       8.5511      0.00000
    387       8.5649      0.00000
    388       8.5653      0.00000
    389       8.5707      0.00000
    390       8.5713      0.00000
    391       8.5878      0.00000
    392       8.6214      0.00000
    393       8.6297      0.00000
    394       8.6390      0.00000
    395       8.6428      0.00000
    396       8.6431      0.00000
    397       8.6490      0.00000
    398       8.6525      0.00000
    399       8.6534      0.00000
    400       8.6548      0.00000
    401       8.6553      0.00000
    402       8.6590      0.00000
    403       8.6751      0.00000
    404       8.6774      0.00000
    405       8.6802      0.00000
    406       8.6834      0.00000
    407       8.6957      0.00000
    408       8.7032      0.00000
    409       8.7115      0.00000
    410       8.7150      0.00000
    411       8.7381      0.00000
    412       8.7455      0.00000
    413       8.7550      0.00000
    414       8.7626      0.00000
    415       8.7691      0.00000
    416       8.7700      0.00000
    417       8.7713      0.00000
    418       8.7739      0.00000
    419       8.7762      0.00000
    420       8.7769      0.00000
    421       8.7807      0.00000
    422       8.7837      0.00000
    423       8.7844      0.00000
    424       8.7861      0.00000
    425       8.7882      0.00000
    426       8.7890      0.00000
    427       8.7913      0.00000
    428       8.7922      0.00000
    429       8.7948      0.00000
    430       8.8023      0.00000
    431       8.8085      0.00000
    432       8.8131      0.00000
    433       8.8204      0.00000
    434       8.8221      0.00000
    435       8.8249      0.00000
    436       8.8313      0.00000
    437       8.8393      0.00000
    438       8.8441      0.00000
    439       8.8554      0.00000
    440       8.8562      0.00000
    441       8.8655      0.00000
    442       8.8660      0.00000
    443       8.8730      0.00000
    444       8.8793      0.00000
    445       8.8802      0.00000
    446       8.8855      0.00000
    447       8.8862      0.00000
    448       8.8875      0.00000
    449       8.8953      0.00000
    450       8.9024      0.00000
    451       8.9037      0.00000
    452       8.9287      0.00000
    453       8.9360      0.00000
    454       8.9505      0.00000
    455       8.9511      0.00000
    456       8.9612      0.00000
    457       8.9632      0.00000
    458       8.9653      0.00000
    459       8.9718      0.00000
    460       8.9747      0.00000
    461       8.9770      0.00000
    462       8.9795      0.00000
    463       8.9813      0.00000
    464       8.9855      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
 21.749 -16.323  -0.009  -0.010   0.011   0.006   0.006  -0.007
-16.323   8.070   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.583   0.004  -0.002  -5.312  -0.003   0.002
 -0.010   0.005   0.004  10.583  -0.001  -0.003  -5.313   0.002
  0.011  -0.005  -0.002  -0.001  10.584   0.002   0.002  -5.315
  0.006  -0.003  -5.312  -0.003   0.002  14.045   0.002  -0.002
  0.006  -0.004  -0.003  -5.313   0.002   0.002  14.045  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   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
  0.002  -0.001  -0.006  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.003   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.006   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002   0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -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
 21.744 -16.319  -0.009  -0.010   0.011   0.006   0.006  -0.007
-16.319   8.067   0.005   0.005  -0.005  -0.004  -0.004   0.004
 -0.009   0.005  10.580   0.003  -0.002  -5.310  -0.002   0.002
 -0.010   0.005   0.003  10.580  -0.001  -0.002  -5.311   0.002
  0.011  -0.005  -0.002  -0.001  10.579   0.002   0.002  -5.312
  0.006  -0.004  -5.310  -0.002   0.002  14.043   0.002  -0.002
  0.006  -0.004  -0.002  -5.311   0.002   0.002  14.043  -0.002
 -0.007   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   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
  0.002  -0.001  -0.007  -0.000   0.006   0.004   0.000  -0.003
 -0.004   0.001   0.005   0.005  -0.000  -0.003  -0.003   0.000
 -0.000   0.000  -0.003   0.006   0.003   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.001   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.007  -0.008   0.010   0.003   0.003  -0.003  -0.011   0.025  -0.002  -0.007   0.006  -0.002   0.005  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.000   0.000   0.005  -0.002   0.002  -0.000  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060  -0.000  -0.000  -0.082   0.000  -0.000  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000  -0.000   2.061   0.000   0.000  -0.083  -0.007  -0.000  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.003  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.003  -0.000  -0.082   0.000   0.000   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.004  -0.001   0.001   0.000   0.000
  0.000  -0.011   0.005  -0.000  -0.007  -0.003   0.000   0.003   0.768  -0.005   0.002   0.032  -0.002   0.151  -0.001   0.001
  0.000   0.025  -0.002  -0.003  -0.000   0.002   0.002   0.000  -0.005   0.763  -0.006  -0.009   0.006  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.002  -0.006   0.265  -0.001  -0.002   0.000  -0.001   0.047
  0.000  -0.007  -0.000   0.006  -0.008   0.000  -0.003   0.004   0.032  -0.009  -0.001   0.769  -0.003   0.007  -0.002  -0.000
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.151  -0.001   0.000   0.007  -0.000   0.031  -0.000   0.000
  0.001   0.005   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.002   0.001  -0.000   0.031  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001   0.047  -0.000  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.007  -0.002  -0.000   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.071   0.262   0.016  -0.008  -0.165  -0.013   0.005   0.043  -0.055   0.024  -0.002  -0.040   0.008  -0.011   0.004
  0.001  -0.001  -0.001  -0.005   0.024   0.002   0.005  -0.029  -0.090   0.100  -0.001  -0.090  -0.003  -0.019   0.020   0.000
 -0.003  -0.013   0.186  -0.009   0.003  -0.123  -0.003   0.001   0.027  -0.002  -0.014  -0.001  -0.005   0.005   0.001  -0.002
 -0.001   0.064  -0.010  -0.318   0.002   0.015   0.204  -0.001  -0.001   0.043  -0.025  -0.048   0.031  -0.000   0.008  -0.004
 -0.000   0.040   0.002  -0.009   0.183   0.001   0.003  -0.124  -0.010  -0.000   0.032  -0.014   0.004  -0.001   0.000   0.006
  0.006  -0.039   0.014   0.015  -0.008  -0.004  -0.005   0.003  -0.002  -0.031   0.006   0.011  -0.034  -0.001  -0.007   0.001
 -0.001  -0.042   0.007  -0.002  -0.233  -0.003   0.000   0.158   0.014  -0.003   0.007   0.010   0.023   0.003  -0.001   0.001
 -0.005   0.080  -0.329  -0.021   0.012   0.187   0.015  -0.006  -0.050   0.062  -0.027   0.000   0.046  -0.009   0.012  -0.005
 -0.001   0.000   0.003   0.008  -0.033  -0.002  -0.006   0.032   0.100  -0.111   0.001   0.100   0.002   0.020  -0.022   0.000
  0.003   0.016  -0.237   0.009  -0.002   0.140   0.003  -0.001  -0.031   0.003   0.016   0.001   0.006  -0.006  -0.001   0.003
  0.002  -0.074   0.015   0.402  -0.004  -0.016  -0.233   0.002   0.001  -0.049   0.029   0.055  -0.035   0.000  -0.009   0.005
  0.001  -0.045  -0.002   0.011  -0.233  -0.001  -0.004   0.141   0.013  -0.000  -0.035   0.016  -0.005   0.002  -0.000  -0.006
 -0.006   0.042  -0.017  -0.017   0.009   0.005   0.005  -0.003   0.002   0.034  -0.007  -0.012   0.039   0.001   0.007  -0.001
  0.000   0.048  -0.009   0.002   0.297   0.004   0.000  -0.180  -0.017   0.003  -0.009  -0.013  -0.025  -0.003   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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -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   0.001  -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   0.947   0.786   9.612
    2        2.032   5.847   0.947   0.786   9.611
    3        2.032   5.847   0.946   0.785   9.609
    4        2.031   5.846   0.942   0.780   9.600
    5        2.030   5.845   0.933   0.776   9.584
    6        2.030   5.845   0.935   0.776   9.586
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.737   1.177   9.801
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.929   0.774   9.577
   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   0.948   0.786   9.613
   15        2.032   5.847   0.948   0.786   9.614
   16        2.031   5.845   0.938   0.779   9.593
   17        2.073   5.814   0.737   1.178   9.801
   18        2.031   5.845   0.939   0.779   9.595
   19        2.032   5.847   0.951   0.785   9.615
   20        2.042   5.840   1.024   0.813   9.718
   21        2.042   5.840   1.024   0.813   9.718
   22        2.032   5.847   0.952   0.786   9.617
   23        2.032   5.847   0.949   0.784   9.612
   24        2.031   5.844   0.939   0.780   9.594
   25        2.032   5.847   0.949   0.784   9.611
   26        2.032   5.847   0.946   0.785   9.609
   27        2.030   5.844   0.929   0.774   9.576
   28        2.030   5.844   0.930   0.774   9.578
   29        2.032   5.847   0.949   0.783   9.611
   30        2.031   5.844   0.939   0.780   9.594
   31        2.032   5.847   0.949   0.784   9.612
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.577   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.087
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.081
   41        1.576   3.505   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.512   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.087
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   3.507   0.000   0.000   5.083
   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.506   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.508   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.507   0.000   0.000   5.083
   79        1.574   3.496   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.578   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   87        1.576   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.576   3.505   0.000   0.000   5.081
   90        1.577   3.508   0.000   0.000   5.086
   91        1.577   3.503   0.000   0.000   5.080
   92        1.577   3.505   0.000   0.000   5.082
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.885  25.840 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.010   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.883   0.891
   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  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.892
   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  -0.000
   21        0.000   0.000   0.000  -0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000  -0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.011
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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      0.0145: real time      0.0145
    FORHF :  cpu time     57.0540: real time     57.0861
    FORNL :  cpu time      0.6470: real time      0.6471
    STRESS:  cpu time      1.9522: real time      1.9537
    FORCOR:  cpu time      0.2753: real time      0.2754
    FORHAR:  cpu time      0.0245: real time      0.0245
    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  -18354.01355-18356.25788-18363.71758    11.75956    -1.06043     3.28603
  Hartree  3586.89740  3585.37087  3585.18032    -3.52584    -0.47706     1.34751
  E(xc)   -2770.20363 -2770.20677 -2770.22238     0.13377    -0.00206     0.00757
  Local   -1466.44397 -1462.71447 -1454.42241    -6.27888     1.56833    -4.59543
  n-local   724.68353   724.86867   724.85783    -1.59125    -0.06631    -0.15457
  augment  -572.52348  -572.52194  -572.90720    -1.57286    -0.00271    -0.01512
  Kinetic 15511.38920 15511.41419 15510.42793     1.45328    -0.03578     0.10937
  Fock     -982.52729  -982.51151  -981.60595     1.80206    -0.00872    -0.07743
  -------------------------------------------------------------------------------------
  Total      37.43031    37.61326    37.76266     2.17983    -0.08474    -0.09208
  in kB      48.52547    48.76264    48.95634     2.82598    -0.10985    -0.11937
  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
 -----------------------------------------------------------------------------------------------
   -.930E+00 -.188E+02 -.175E+02   0.503E+00 0.191E+02 0.179E+02   0.328E+00 -.294E+00 -.308E+00   0.853E-03 0.233E-02 -.480E-03
   0.192E+02 0.117E+01 -.172E+02   -.195E+02 -.716E+00 0.176E+02   0.257E+00 -.357E+00 -.318E+00   0.173E-02 -.744E-04 -.367E-02
   0.194E+02 -.193E+02 -.155E+01   -.197E+02 0.197E+02 0.182E+01   0.229E+00 -.265E+00 -.213E+00   0.283E-02 -.280E-02 0.514E-02
   -.402E+01 -.530E+01 -.317E+01   0.403E+01 0.529E+01 0.338E+01   -.142E-01 -.669E-03 -.159E+00   -.563E-03 -.242E-02 -.356E-03
   -.385E+02 -.384E+02 -.414E+02   0.383E+02 0.382E+02 0.419E+02   0.140E+00 0.134E+00 -.357E+00   -.428E-02 -.237E-02 -.106E-02
   0.389E+02 0.397E+02 -.411E+02   -.387E+02 -.394E+02 0.416E+02   -.155E+00 -.188E+00 -.357E+00   0.402E-02 0.247E-02 -.412E-02
   0.519E+01 0.488E+01 -.308E+01   -.519E+01 -.484E+01 0.330E+01   -.657E-02 -.241E-01 -.160E+00   0.334E-02 -.514E-02 -.109E-02
   -.428E+02 -.434E+02 -.398E+02   0.425E+02 0.431E+02 0.389E+02   0.253E+00 0.184E+00 0.715E+00   -.287E-02 0.321E-02 0.143E-03
   0.115E+03 -.115E+03 -.115E+03   -.115E+03 0.115E+03 0.116E+03   -.200E+00 0.204E+00 0.309E+00   0.230E-03 0.327E-02 0.243E-02
   0.427E+02 0.434E+02 -.396E+02   -.425E+02 -.430E+02 0.387E+02   -.156E+00 -.285E+00 0.709E+00   0.317E-02 0.251E-02 -.626E-03
   0.375E+02 -.459E+02 0.393E+02   -.368E+02 0.456E+02 -.392E+02   -.546E+00 0.238E+00 -.829E-01   0.350E-02 0.411E-02 -.535E-03
   0.457E+02 -.370E+02 0.394E+02   -.454E+02 0.363E+02 -.393E+02   -.232E+00 0.528E+00 -.831E-01   0.272E-02 -.304E-02 0.357E-02
   0.577E+01 -.588E+01 0.697E+01   -.578E+01 0.587E+01 -.676E+01   0.801E-02 0.715E-03 -.159E+00   0.276E-02 -.195E-02 0.301E-03
   -.190E+02 0.165E+00 -.175E+02   0.193E+02 -.594E+00 0.179E+02   -.257E+00 0.327E+00 -.318E+00   -.190E-02 -.168E-02 -.595E-03
   0.166E+00 0.195E+02 -.173E+02   0.272E+00 -.198E+02 0.177E+02   -.325E+00 0.247E+00 -.312E+00   -.636E-02 -.212E-02 0.102E-02
   -.428E+02 -.422E+02 -.399E+02   0.426E+02 0.419E+02 0.389E+02   0.169E+00 0.214E+00 0.718E+00   0.804E-03 0.181E-02 0.175E-02
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.115E+03   0.219E+00 -.190E+00 0.304E+00   -.174E-02 0.288E-02 0.596E-03
   0.420E+02 0.434E+02 -.389E+02   -.417E+02 -.431E+02 0.380E+02   -.230E+00 -.177E+00 0.700E+00   0.332E-02 -.121E-02 0.571E-03
   -.122E+02 -.119E+02 -.520E+00   0.121E+02 0.119E+02 -.299E-01   0.576E-01 0.187E-01 0.420E+00   -.368E-02 -.822E-03 0.500E-03
   -.118E+03 -.119E+03 0.113E+03   0.117E+03 0.117E+03 -.112E+03   0.110E+01 0.109E+01 -.847E+00   0.874E-03 0.678E-02 -.396E-03
   0.118E+03 0.119E+03 0.113E+03   -.116E+03 -.117E+03 -.112E+03   -.106E+01 -.107E+01 -.833E+00   -.460E-02 0.126E-02 -.327E-02
   0.114E+02 0.122E+02 -.642E+00   -.113E+02 -.121E+02 0.107E+00   -.365E-01 -.589E-01 0.413E+00   -.948E-03 0.517E-02 -.271E-02
   -.280E+01 -.127E+02 0.144E+02   0.321E+01 0.127E+02 -.142E+02   -.304E+00 0.302E-01 -.140E+00   -.462E-02 0.408E-02 0.232E-02
   0.415E+02 -.413E+02 0.469E+02   -.407E+02 0.406E+02 -.460E+02   -.582E+00 0.562E+00 -.731E+00   0.493E-02 -.932E-03 -.127E-03
   0.128E+02 0.302E+01 0.141E+02   -.127E+02 -.343E+01 -.140E+02   -.647E-01 0.313E+00 -.142E+00   0.579E-03 -.369E-02 0.288E-02
   -.188E+02 0.193E+02 -.190E+01   0.191E+02 -.196E+02 0.218E+01   -.239E+00 0.220E+00 -.216E+00   -.913E-04 -.258E-02 -.308E-02
   -.460E+02 0.383E+02 0.400E+02   0.457E+02 -.375E+02 -.399E+02   0.255E+00 -.573E+00 -.106E+00   0.133E-02 -.724E-03 0.605E-04
   -.369E+02 0.458E+02 0.388E+02   0.362E+02 -.454E+02 -.387E+02   0.533E+00 -.249E+00 -.676E-01   0.140E-02 -.340E-02 -.201E-02
   -.132E+02 -.198E+01 0.138E+02   0.131E+02 0.240E+01 -.136E+02   0.857E-01 -.329E+00 -.129E+00   0.238E-03 -.254E-02 0.329E-03
   -.417E+02 0.421E+02 0.472E+02   0.409E+02 -.414E+02 -.463E+02   0.589E+00 -.615E+00 -.731E+00   -.442E-02 0.192E-02 -.279E-02
   0.206E+01 0.129E+02 0.134E+02   -.248E+01 -.128E+02 -.132E+02   0.321E+00 -.889E-01 -.123E+00   0.103E-02 -.133E-02 -.197E-02
   -.525E+01 0.619E+01 0.755E+01   0.528E+01 -.617E+01 -.734E+01   -.114E-01 -.192E-01 -.167E+00   -.247E-02 -.173E-02 0.517E-02
   -.425E+00 -.583E+00 0.366E+01   0.475E+00 0.661E+00 -.384E+01   -.508E-01 -.889E-01 0.161E+00   0.377E-02 0.829E-03 0.722E-03
   -.395E+02 0.403E+02 0.874E+01   0.402E+02 -.411E+02 -.899E+01   -.636E+00 0.653E+00 0.221E+00   0.110E-03 0.154E-02 -.113E-02
   -.283E+02 -.107E+02 0.274E+02   0.283E+02 0.116E+02 -.275E+02   0.283E-01 -.779E+00 0.115E+00   0.201E-03 0.282E-02 -.218E-02
   0.270E+02 0.280E+02 0.146E+02   -.269E+02 -.280E+02 -.158E+02   -.487E-01 -.335E-01 0.105E+01   -.216E-02 0.461E-02 -.301E-02
   -.142E+00 -.652E+00 0.579E+01   0.157E+00 0.731E+00 -.634E+01   -.118E-01 -.863E-01 0.476E+00   -.308E-02 0.394E-03 0.303E-02
   -.270E+02 -.276E+02 0.142E+02   0.269E+02 0.275E+02 -.153E+02   0.861E-01 0.410E-01 0.101E+01   -.930E-03 0.781E-03 -.309E-02
   0.280E+02 0.113E+02 0.272E+02   -.280E+02 -.123E+02 -.273E+02   -.189E-01 0.804E+00 0.110E+00   0.117E-02 -.184E-02 0.476E-02
   0.133E+01 0.759E+01 0.804E+01   -.174E+01 -.755E+01 -.817E+01   0.362E+00 -.440E-01 0.123E+00   0.160E-02 0.540E-03 -.210E-03
   -.757E+01 -.191E+01 0.816E+01   0.754E+01 0.239E+01 -.829E+01   0.177E-01 -.435E+00 0.122E+00   -.417E-03 0.297E-02 -.135E-02
   0.208E+00 0.396E+00 -.246E+01   -.201E+00 -.417E+00 0.274E+01   -.151E-01 0.319E-03 -.247E+00   0.171E-03 -.140E-02 0.405E-02
   -.808E+01 0.822E+01 -.694E+01   0.804E+01 -.816E+01 0.765E+01   0.409E-01 -.703E-01 -.614E+00   -.989E-04 -.163E-02 0.272E-03
   -.409E+02 -.503E+01 -.395E+02   0.417E+02 0.500E+01 0.401E+02   -.737E+00 0.234E-01 -.545E+00   -.309E-02 0.656E-03 0.119E-02
   0.327E+00 -.626E+00 0.327E+01   -.348E+00 0.639E+00 -.342E+01   0.158E-01 -.218E-01 0.122E+00   -.122E-02 0.153E-03 -.155E-02
   0.397E+02 -.400E+02 0.895E+01   -.404E+02 0.408E+02 -.921E+01   0.666E+00 -.639E+00 0.223E+00   -.145E-03 -.426E-03 0.245E-02
   0.107E+02 0.285E+02 0.271E+02   -.116E+02 -.284E+02 -.273E+02   0.738E+00 -.413E-01 0.119E+00   -.623E-03 0.344E-02 -.385E-02
   0.747E+01 0.180E+01 0.730E+01   -.747E+01 -.233E+01 -.738E+01   0.534E-02 0.460E+00 0.646E-01   0.181E-02 0.120E-02 0.142E-02
   -.157E+01 -.763E+01 0.795E+01   0.203E+01 0.761E+01 -.808E+01   -.411E+00 0.494E-02 0.109E+00   0.200E-02 -.103E-02 0.538E-03
   -.226E+00 -.450E+00 -.524E+01   0.235E+00 0.519E+00 0.651E+01   -.859E-02 -.862E-01 -.110E+01   -.703E-03 0.165E-02 -.398E-02
   0.750E+01 0.709E+01 0.947E+00   -.748E+01 -.700E+01 -.123E+01   -.230E-01 -.848E-01 0.242E+00   0.242E-02 0.100E-02 0.461E-03
   0.758E+00 -.135E+00 0.449E+00   -.796E+00 0.133E+00 -.500E+00   0.225E-01 -.120E-01 0.368E-01   0.547E-03 -.391E-02 0.421E-02
   -.717E+01 -.832E+01 0.106E+01   0.710E+01 0.831E+01 -.134E+01   0.695E-01 0.180E-01 0.249E+00   -.199E-02 -.663E-02 -.320E-02
   0.404E+02 0.569E+01 -.392E+02   -.413E+02 -.566E+01 0.398E+02   0.717E+00 -.444E-01 -.500E+00   0.226E-02 0.336E-02 -.103E-03
   -.627E+01 0.748E+01 -.716E+01   0.681E+01 -.739E+01 0.699E+01   -.462E+00 -.941E-01 0.156E+00   0.115E-02 -.401E-03 -.356E-03
   -.757E+01 0.649E+01 -.757E+01   0.752E+01 -.705E+01 0.743E+01   0.546E-01 0.480E+00 0.131E+00   -.194E-02 -.286E-02 -.203E-03
   -.106E+02 -.283E+02 0.268E+02   0.114E+02 0.283E+02 -.269E+02   -.733E+00 0.366E-01 0.888E-01   0.194E-02 0.168E-02 0.887E-03
   -.753E-01 -.561E+00 -.250E+01   0.557E-01 0.617E+00 0.278E+01   0.181E-01 -.659E-01 -.252E+00   -.609E-03 0.161E-02 0.842E-04
   0.799E+01 -.836E+01 -.752E+01   -.799E+01 0.835E+01 0.828E+01   0.104E-01 0.669E-02 -.656E+00   0.367E-03 0.332E-03 0.347E-02
   0.512E+01 0.413E+02 -.390E+02   -.507E+01 -.422E+02 0.396E+02   -.484E-01 0.726E+00 -.491E+00   -.114E-02 0.319E-02 -.107E-02
   0.761E+01 -.677E+01 -.678E+01   -.758E+01 0.732E+01 0.661E+01   -.161E-01 -.493E+00 0.147E+00   -.785E-06 -.298E-02 0.275E-02
   0.680E+01 -.827E+01 -.706E+01   -.734E+01 0.829E+01 0.690E+01   0.466E+00 -.106E-01 0.146E+00   -.119E-02 -.261E-02 0.679E-03
   -.555E+01 -.409E+02 -.394E+02   0.556E+01 0.418E+02 0.400E+02   -.253E-02 -.704E+00 -.529E+00   -.296E-02 -.329E-03 -.128E-02
   0.150E+02 -.156E+02 -.166E+02   -.143E+02 0.149E+02 0.160E+02   -.614E+00 0.585E+00 0.490E+00   -.194E-02 -.185E-02 0.125E-02
   0.314E+00 -.431E+00 -.178E+02   -.338E+00 0.497E+00 0.178E+02   0.959E-02 -.797E-01 -.249E-01   0.209E-02 0.185E-03 0.142E-02
   0.283E+01 -.187E+02 0.194E+01   -.280E+01 0.189E+02 -.196E+01   -.390E-01 -.228E+00 0.201E-01   -.176E-03 -.176E-02 0.640E-03
   -.188E+02 -.188E+02 -.138E+02   0.189E+02 0.188E+02 0.134E+02   -.875E-01 -.544E-01 0.337E+00   -.315E-02 -.513E-02 -.677E-03
   0.410E+00 0.330E+00 -.885E+02   -.450E+00 -.329E+00 0.897E+02   0.331E-01 -.150E-01 -.107E+01   -.214E-03 0.133E-02 -.760E-03
   0.185E+02 0.182E+02 -.141E+02   -.186E+02 -.182E+02 0.137E+02   0.857E-01 0.202E-01 0.326E+00   0.345E-02 0.256E-02 -.175E-02
   -.132E+00 -.441E+00 -.247E+01   0.178E+00 0.496E+00 0.242E+01   -.411E-01 -.723E-01 0.506E-01   -.617E-03 -.889E-03 0.230E-02
   -.194E+02 -.797E+02 0.203E+02   0.206E+02 0.797E+02 -.214E+02   -.102E+01 -.416E-01 0.947E+00   0.540E-03 0.217E-02 0.451E-03
   0.799E+02 0.198E+02 0.196E+02   -.800E+02 -.210E+02 -.206E+02   0.552E-01 0.104E+01 0.923E+00   0.980E-03 0.891E-03 -.285E-02
   -.220E+01 0.174E+02 0.186E+01   0.207E+01 -.174E+02 -.187E+01   0.108E+00 0.546E-01 0.100E-01   -.159E-03 -.450E-03 -.371E-02
   0.128E+02 -.127E+02 0.170E+02   -.122E+02 0.121E+02 -.170E+02   -.442E+00 0.497E+00 0.154E-01   0.322E-02 -.206E-02 0.377E-02
   0.491E+00 0.106E+00 0.173E+02   -.542E+00 -.104E+00 -.176E+02   0.434E-01 -.132E-01 0.226E+00   -.814E-03 -.386E-02 0.207E-02
   0.130E+01 0.410E+00 -.254E+01   -.133E+01 -.792E+00 0.282E+01   0.259E-01 0.327E+00 -.247E+00   -.543E-03 -.655E-02 -.284E-03
   -.154E+02 0.159E+02 -.165E+02   0.147E+02 -.153E+02 0.159E+02   0.599E+00 -.578E+00 0.531E+00   -.814E-03 0.328E-02 -.137E-02
   -.271E+00 -.411E+00 -.174E+02   0.295E+00 0.390E+00 0.174E+02   -.224E-01 0.764E-02 0.109E-03   0.909E-03 0.585E-03 0.596E-03
   -.793E+02 -.194E+02 0.194E+02   0.794E+02 0.206E+02 -.204E+02   -.385E-01 -.101E+01 0.923E+00   0.105E-02 -.499E-03 -.279E-02
   0.199E+02 0.799E+02 0.202E+02   -.211E+02 -.800E+02 -.214E+02   0.106E+01 0.222E-02 0.961E+00   0.251E-03 0.259E-02 -.259E-02
   0.177E+02 -.305E+01 0.191E+01   -.179E+02 0.296E+01 -.193E+01   0.154E+00 0.671E-01 0.198E-01   0.156E-02 0.330E-02 -.699E-03
   -.121E+01 -.162E+01 -.113E+01   -.398E+00 0.131E-01 0.291E+01   0.141E+01 0.139E+01 -.154E+01   0.209E-03 -.589E-03 0.489E-03
   0.323E+00 0.832E-02 0.729E+02   -.344E+00 0.484E-02 -.720E+02   0.117E-01 -.258E-01 -.776E+00   -.173E-02 0.255E-02 -.824E-02
   0.117E+01 0.203E+01 -.109E+01   0.454E+00 -.474E+00 0.285E+01   -.142E+01 -.137E+01 -.153E+01   0.796E-03 0.225E-02 -.148E-02
   0.107E+00 -.297E+00 -.421E+01   -.920E-01 0.302E+00 0.491E+01   -.141E-01 -.178E-01 -.601E+00   -.127E-02 -.168E-02 0.151E-02
   -.211E+01 -.191E+02 -.200E+01   0.223E+01 0.194E+02 0.200E+01   -.114E+00 -.211E+00 0.371E-02   -.602E-04 -.718E-03 0.349E-03
   0.183E+02 0.201E+01 -.211E+01   -.185E+02 -.208E+01 0.212E+01   0.163E+00 0.482E-01 -.648E-02   0.141E-02 0.103E-02 0.240E-02
   -.110E+01 -.238E+00 -.246E+01   0.117E+01 0.560E+00 0.273E+01   -.690E-01 -.298E+00 -.239E+00   -.668E-03 0.224E-03 0.341E-02
   -.178E+02 0.221E+01 0.190E+01   0.180E+02 -.214E+01 -.192E+01   -.159E+00 -.720E-01 0.221E-01   -.413E-03 0.496E-03 -.370E-03
   -.129E+02 0.128E+02 0.170E+02   0.124E+02 -.122E+02 -.170E+02   0.437E+00 -.474E+00 -.103E-01   0.180E-02 -.969E-03 0.110E-02
   -.266E+00 -.753E+00 0.178E+02   0.303E+00 0.805E+00 -.182E+02   -.335E-01 -.591E-01 0.288E+00   0.846E-04 0.700E-03 -.175E-02
   -.182E+02 -.168E+01 -.240E+01   0.183E+02 0.181E+01 0.246E+01   -.138E+00 -.133E+00 -.523E-01   -.375E-02 -.281E-02 0.535E-03
   0.200E+01 0.180E+02 -.191E+01   -.213E+01 -.181E+02 0.191E+01   0.117E+00 0.869E-01 0.509E-02   0.321E-03 0.274E-02 -.133E-02
   -.911E+00 -.158E+01 -.243E+01   0.129E+01 0.168E+01 0.269E+01   -.333E+00 -.933E-01 -.223E+00   0.195E-02 -.893E-03 0.105E-02
   0.368E+00 0.879E+00 -.239E+01   -.706E+00 -.915E+00 0.266E+01   0.300E+00 0.847E-02 -.244E+00   -.246E-02 -.391E-02 0.326E-02
 -----------------------------------------------------------------------------------------------
   -.264E+00 0.122E+01 0.516E+01   0.451E-12 -.366E-12 -.968E-13   0.248E+00 -.176E+01 -.295E+01   0.208E-03 0.207E-03 -.172E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36571      0.03106     -0.01306         0.001426     -0.010899      0.001590
      8.06083      2.72639     -0.01449         0.003170     -0.008279      0.009801
      8.06078      0.03034      2.67762        -0.007332      0.001488     -0.005060
      0.00734      0.03465      0.00106        -0.007933     -0.009919      0.004057
      2.68676      2.71364     -0.01847         0.003313      0.003188      0.006344
      5.37808      5.40585     -0.01777        -0.004767      0.000654      0.012422
      8.05757      8.08478      0.00191        -0.007987      0.001388      0.005719
      2.68434      0.03762      2.66536         0.000266     -0.004581      0.004854
      5.43147      2.66224      2.59170        -0.000631     -0.003625      0.003206
      8.05405      5.40732      2.66592         0.004808      0.001688     -0.009352
      5.37381      0.04462      5.35494        -0.002705      0.000399     -0.007664
      8.04859      2.72016      5.35439         0.004398     -0.010452     -0.003895
      8.05101      0.04318      8.04421        -0.001673     -0.006519      0.009686
      0.00431      5.39396     -0.01235        -0.004908      0.000919      0.000069
      2.69758      8.08793     -0.01147         0.004183      0.007797     -0.002454
      0.01065      2.71051      2.66432         0.002972      0.000007      0.001239
      2.63324      5.46057      2.59378         0.006414     -0.001839     -0.006235
      5.38016      8.08240      2.66683        -0.001750      0.007166     -0.007763
     -0.01230      0.01535      5.35296         0.006662     -0.006761     -0.002454
      2.58829      2.61437      5.43347         0.000494     -0.000683     -0.014090
      5.47809      5.50798      5.43529         0.008351      0.010703     -0.001037
      8.07662      8.10617      5.35412        -0.001281     -0.002212      0.000592
      2.69072      0.01439      8.05986         0.006115     -0.010422      0.001053
      5.37947      2.71362      8.02075        -0.004111     -0.001718      0.001203
      8.07731      5.40341      8.06004         0.000061      0.000893     -0.003354
      0.00349      8.08739      2.67919         0.002747      0.005692     -0.004998
      0.01577      5.40080      5.35589         0.005118      0.006170     -0.011886
      2.69049      8.07561      5.35757        -0.000505      0.012615     -0.012783
     -0.01121      2.71931      8.05850        -0.006363     -0.004277      0.000427
      2.68424      5.40657      8.02293         0.007908      0.004196      0.000844
      5.37267      8.10467      8.06081         0.002221      0.006965      0.002183
      0.01246      8.08004      8.04608         0.005771     -0.004449      0.002516
      9.39744      4.05239      4.01962         0.001298     -0.000758      0.006311
      1.30183      6.79446      4.04786        -0.005414     -0.009272      0.007361
      1.32972      4.02961      6.73037        -0.003085      0.004302     -0.005454
      6.75835      6.78843      4.03535        -0.000315     -0.005709      0.003169
      9.39786      9.41874      4.02002         0.003707      0.001967      0.003109
      1.31132      1.33529      4.03369         0.003244     -0.000916      0.005207
      6.73874      4.09512      6.73272        -0.002641      0.002529      0.000485
      9.42257      6.74093      6.69913         0.002352     -0.009874      0.001869
      1.35002      9.39746      6.70013        -0.004295      0.001965      0.006568
      9.39945      4.06268      9.38131        -0.006959     -0.008926     -0.000920
      1.35784      6.73404      9.35163        -0.002000     -0.011601      0.000523
      1.28488      4.02293      1.27508        -0.000453     -0.004529     -0.000010
      4.03242      9.42269      4.02165         0.000152      0.008451     -0.001855
      6.76592      1.32839      4.04450        -0.004744      0.016973      0.004575
      4.05928      6.76354      6.73631         0.002444     -0.002513     -0.001778
      6.71123      9.45882      6.69795         0.003635     -0.002211      0.000422
      9.37173      1.38091      6.69821        -0.001584     -0.002306     -0.001807
      4.03076      4.05337      9.26971         0.003575     -0.006098     -0.004983
      6.72083      6.74535      9.39428        -0.006990     -0.004072     -0.004121
      9.39827      9.42853      9.38210        -0.007688     -0.006816      0.000955
      1.34531      1.36738      9.39277         0.004014      0.021043     -0.000392
      6.78188      4.09907      1.27487        -0.000707     -0.003797      0.004964
      9.37878      6.73460      1.33904         0.007821     -0.004757      0.003210
      1.35103      9.44680      1.33728         0.001557      0.000033      0.008377
      4.00412      1.35218      6.73184         0.006720      0.016877      0.000686
      4.03170      9.41953      9.38424         0.005795      0.003097     -0.001911
      6.70551      1.38313      9.34868         0.005295      0.005077      0.006232
      4.07103      6.81115      1.27874         0.003767     -0.007238     -0.006893
      6.71092      9.40491      1.33829         0.006074     -0.005302     -0.003975
      9.41532      1.37502      1.33744         0.000137      0.005951      0.001512
      3.99231      1.31152      1.27585        -0.006153      0.014846     -0.004686
      6.75660      1.33329      1.28267         0.001552      0.002136     -0.009144
      9.39963      4.05381      1.34195        -0.006369     -0.002725      0.004880
      9.40057      1.37324      4.01935        -0.002957      0.004309     -0.000519
      1.34777      1.37721      1.34974         0.003718     -0.003167     -0.011637
      4.03289      4.06187      1.28981         0.001377     -0.003644     -0.007532
      6.71468      6.74038      1.35046         0.000815     -0.007368     -0.004248
      9.39702      9.42082      1.33450         0.003238     -0.008952      0.004485
      3.98175      1.48960      4.05749        -0.001824      0.010885     -0.004799
      6.60166      4.11570      4.05612        -0.002799      0.010659      0.009935
      9.39896      6.73091      4.02052         0.000102     -0.002393      0.002080
      6.69097      1.40751      6.68745        -0.001154      0.004840      0.005242
      9.40011      4.06018      6.69938         0.000608     -0.000966     -0.000753
      9.39553      1.37762      9.38319        -0.003104     -0.003825     -0.005078
      1.30473      6.78882      1.28539         0.004789     -0.005014      0.004281
      4.03138      9.42513      1.34476         0.003699      0.008024     -0.001740
      1.46327      4.00640      4.05361        -0.004456      0.011874      0.012116
      4.08686      6.63027      4.06011         0.000116     -0.003015     -0.002375
      6.71077      9.42542      4.01921         0.000314      0.009403      0.005530
      1.31726      1.34179      6.72228        -0.007146     -0.002605      0.001616
      4.03499      4.05931      6.41285        -0.003782     -0.001216     -0.000872
      6.74783      6.78476      6.72536        -0.000606     -0.006848     -0.003290
      9.39772      9.42609      6.70234         0.000497      0.000211     -0.000648
      4.03538      1.37354      9.36819        -0.004645      0.013061      0.004210
      6.71240      4.05597      9.36768        -0.003355      0.003271      0.006718
      9.40269      6.74686      9.38576        -0.000491     -0.011242     -0.002909
      1.35414      9.42540      4.01977        -0.008329      0.003244      0.001641
      1.37034      6.71620      6.69122        -0.008811      0.003872     -0.006535
      4.03145      9.42195      6.70150         0.003994      0.004864     -0.000958
      1.35226      4.06113      9.36782        -0.003852     -0.017436      0.000050
      4.02992      6.73361      9.37223         0.012272      0.004330     -0.000616
      6.71700      9.42719      9.38374        -0.004642      0.002461      0.002886
      1.34778      9.41896      9.38491        -0.001780     -0.008739     -0.003551
 -----------------------------------------------------------------------------------
    total drift:                                0.050915     -0.694549      0.038656


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25931943 eV

  energy  without entropy=    -1021.25931943  energy(sigma->0) =    -1021.25931943

 d Force = 0.6426830E-05[-0.208E-05, 0.149E-04]  d Energy = 0.7460069E-05-0.103E-05
 d Force =-0.5508975E-02[-0.565E-02,-0.537E-02]  d Ewald  =-0.5508975E-02-0.169E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9739: real time      3.9758


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0276: real time      0.0665
    FEWALD:  cpu time      0.0041: real time      0.0041

 real space projection operators:
  total allocation   :      64496.44 KBytes
  max/ min on nodes  :       4803.69       3673.31

    ORTHCH:  cpu time      0.2125: real time      0.2131
     LOOP+:  cpu time    191.2088: real time    191.4251


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2665: real time      0.2665
    SETDIJ:  cpu time      3.7042: real time      3.7060
     EDDAV:  cpu time     25.8061: real time     25.8237
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.8553: real time     29.8755

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.6229542E-02  (-0.4021193E-01)
 number of electron     762.0000044 magnetization       0.0000000
 augmentation part      -16.2530358 magnetization      -0.0001220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.78760134
  -Hartree energ DENC   =    -10757.25618998
  -exchange      EXHF   =      2069.63869539
  -V(xc)+E(xc)   XCENC  =      1528.30683198
  PAW double counting   =     61011.46340400   -60403.57818517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15300336
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25309049 eV

  energy without entropy =    -1021.25309049  energy(sigma->0) =    -1021.25309049
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2965
    SETDIJ:  cpu time      3.6911: real time      3.6930
     EDDAV:  cpu time     27.3853: real time     27.4048
       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     31.4349: real time     31.4727

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.6205544E-02  (-0.2619397E-02)
 number of electron     762.0000044 magnetization       0.0000000
 augmentation part      -16.2529881 magnetization      -0.0000795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.78760134
  -Hartree energ DENC   =    -10757.25139139
  -exchange      EXHF   =      2069.63776591
  -V(xc)+E(xc)   XCENC  =      1528.30623139
  PAW double counting   =     61011.52914429   -60403.64369266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16271023
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25929604 eV

  energy without entropy =    -1021.25929604  energy(sigma->0) =    -1021.25929604
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2950
    SETDIJ:  cpu time      3.7054: real time      3.7074
     EDDAV:  cpu time     27.7305: real time     27.7524
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0826: real time      0.0826
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.7997: real time     31.8398

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.3871547E-03  (-0.2197851E-03)
 number of electron     762.0000045 magnetization       0.0000000
 augmentation part      -16.2528802 magnetization      -0.0000785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.78760134
  -Hartree energ DENC   =    -10757.25403910
  -exchange      EXHF   =      2069.64084053
  -V(xc)+E(xc)   XCENC  =      1528.30684015
  PAW double counting   =     61011.52443884   -60403.63872743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16439284
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25968319 eV

  energy without entropy =    -1021.25968319  energy(sigma->0) =    -1021.25968319
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2960
    SETDIJ:  cpu time      3.6952: real time      3.6972
     EDDAV:  cpu time     28.0445: real time     28.0650
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1013: real time     32.1386

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) : 0.1752309E-04  (-0.4330765E-04)
 number of electron     762.0000045 magnetization       0.0000000
 augmentation part      -16.2527024 magnetization      -0.0000736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.78760134
  -Hartree energ DENC   =    -10757.25447578
  -exchange      EXHF   =      2069.64177294
  -V(xc)+E(xc)   XCENC  =      1528.30728424
  PAW double counting   =     61011.51063281   -60403.62532841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16490812
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25966567 eV

  energy without entropy =    -1021.25966567  energy(sigma->0) =    -1021.25966567
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2833: real time      0.2948
    SETDIJ:  cpu time      3.6981: real time      3.7002
     EDDAV:  cpu time     27.9485: real time     27.9693
       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     32.0097: real time     32.0440

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.2179918E-05  (-0.1586305E-04)
 number of electron     762.0000045 magnetization       0.0000000
 augmentation part      -16.2526506 magnetization      -0.0000623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.78760134
  -Hartree energ DENC   =    -10757.25344457
  -exchange      EXHF   =      2069.64134860
  -V(xc)+E(xc)   XCENC  =      1528.30724463
  PAW double counting   =     61011.50465260   -60403.62024209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16458368
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25966785 eV

  energy without entropy =    -1021.25966785  energy(sigma->0) =    -1021.25966785
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.6990: real time      3.7013
     EDDAV:  cpu time     28.1690: real time     28.1885
       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     32.2427: real time     32.2646

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.1628202E-05  (-0.5973813E-05)
 number of electron     762.0000045 magnetization       0.0000000
 augmentation part      -16.2526568 magnetization      -0.0000501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.78760134
  -Hartree energ DENC   =    -10757.25629891
  -exchange      EXHF   =      2069.64203777
  -V(xc)+E(xc)   XCENC  =      1528.30734041
  PAW double counting   =     61011.50641655   -60403.62257224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16194970
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25966947 eV

  energy without entropy =    -1021.25966947  energy(sigma->0) =    -1021.25966947
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2964
    SETDIJ:  cpu time      3.7050: real time      3.7065
     EDDAV:  cpu time     27.1019: real time     27.1210
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0781
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1646: real time     31.2041

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1322825E-05  (-0.2099361E-05)
 number of electron     762.0000045 magnetization       0.0000000
 augmentation part      -16.2526620 magnetization      -0.0000465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.78760134
  -Hartree energ DENC   =    -10757.25812705
  -exchange      EXHF   =      2069.64186786
  -V(xc)+E(xc)   XCENC  =      1528.30738555
  PAW double counting   =     61011.50779052   -60403.62418343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15976090
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25967080 eV

  energy without entropy =    -1021.25967080  energy(sigma->0) =    -1021.25967080
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2953
    SETDIJ:  cpu time      3.7009: real time      3.7027
     EDDAV:  cpu time     26.6148: real time     26.6324
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.5950: real time     30.6315

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.5512038E-06  (-0.8544645E-06)
 number of electron     762.0000045 magnetization       0.0000000
 augmentation part      -16.2526620 magnetization      -0.0000465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.78760134
  -Hartree energ DENC   =    -10757.25859584
  -exchange      EXHF   =      2069.64162284
  -V(xc)+E(xc)   XCENC  =      1528.30737599
  PAW double counting   =     61011.51187144   -60403.62836901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15893343
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25967135 eV

  energy without entropy =    -1021.25967135  energy(sigma->0) =    -1021.25967135
  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 -73.5955       2 -73.5977       3 -73.6179       4 -73.6565       5 -73.6578
       6 -73.6490       7 -73.6606       8 -73.6500       9 -69.8341      10 -73.6477
      11 -73.7379      12 -73.7382      13 -73.6835      14 -73.5953      15 -73.5922
      16 -73.6495      17 -69.8325      18 -73.6426      19 -73.6590      20 -73.5260
      21 -73.5259      22 -73.6552      23 -73.6755      24 -73.7019      25 -73.6748
      26 -73.6150      27 -73.7335      28 -73.7350      29 -73.6769      30 -73.7068
      31 -73.6741      32 -73.6793      33 -61.2880      34 -61.1767      35 -61.3260
      36 -61.3052      37 -61.3817      38 -61.3068      39 -61.3225      40 -61.2493
      41 -61.2547      42 -61.3724      43 -61.2166      44 -61.1385      45 -61.2845
      46 -61.1746      47 -61.3274      48 -61.2521      49 -61.2546      50 -61.2970
      51 -61.2684      52 -61.2191      53 -61.2671      54 -61.1388      55 -61.2256
      56 -61.2223      57 -61.3219      58 -61.3759      59 -61.2163      60 -61.1372
      61 -61.2259      62 -61.2226      63 -61.1398      64 -61.2816      65 -61.1774
      66 -61.2136      67 -61.2411      68 -61.0193      69 -61.2350      70 -61.2829
      71 -61.1528      72 -61.1493      73 -61.2106      74 -61.3315      75 -61.2514
      76 -61.2998      77 -61.2899      78 -61.1772      79 -61.1453      80 -61.1536
      81 -61.2172      82 -61.4782      83 -61.2515      84 -61.4849      85 -61.3183
      86 -61.2066      87 -61.2077      88 -61.3020      89 -61.2132      90 -61.3254
      91 -61.2513      92 -61.2159      93 -61.2093      94 -61.2954      95 -61.2987



 E-fermi :   7.9390     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9390181426

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5291      1.00000
      2     -30.3869      1.00000
      3     -30.3862      1.00000
      4     -30.3783      1.00000
      5     -30.3751      1.00000
      6     -30.3718      1.00000
      7     -30.3420      1.00000
      8     -30.3174      1.00000
      9     -30.3126      1.00000
     10     -30.3106      1.00000
     11     -30.3096      1.00000
     12     -30.3009      1.00000
     13     -30.2987      1.00000
     14     -30.2854      1.00000
     15     -30.2813      1.00000
     16     -30.2775      1.00000
     17     -30.2717      1.00000
     18     -30.2638      1.00000
     19     -30.2621      1.00000
     20     -30.2580      1.00000
     21     -30.2519      1.00000
     22     -30.2254      1.00000
     23     -30.2190      1.00000
     24     -30.2111      1.00000
     25     -30.2071      1.00000
     26     -30.1920      1.00000
     27     -30.1889      1.00000
     28     -30.1851      1.00000
     29     -30.1784      1.00000
     30     -30.1645      1.00000
     31     -28.3552      1.00000
     32     -27.9262      1.00000
     33     -16.1037      1.00000
     34     -16.0434      1.00000
     35     -16.0385      1.00000
     36     -15.7732      1.00000
     37     -15.6940      1.00000
     38     -15.6857      1.00000
     39     -15.6775      1.00000
     40     -15.4079      1.00000
     41     -15.3118      1.00000
     42     -15.2963      1.00000
     43     -15.2810      1.00000
     44     -15.2758      1.00000
     45     -15.2534      1.00000
     46     -15.2492      1.00000
     47     -15.2378      1.00000
     48     -15.2123      1.00000
     49     -15.1816      1.00000
     50     -15.1770      1.00000
     51     -15.1636      1.00000
     52     -15.1621      1.00000
     53     -15.1572      1.00000
     54     -15.1466      1.00000
     55     -15.1414      1.00000
     56     -15.1403      1.00000
     57     -15.1393      1.00000
     58     -15.1360      1.00000
     59     -15.1160      1.00000
     60     -15.1051      1.00000
     61     -15.1004      1.00000
     62     -15.0951      1.00000
     63     -15.0751      1.00000
     64     -15.0154      1.00000
     65     -15.0088      1.00000
     66     -14.9246      1.00000
     67     -14.8960      1.00000
     68     -14.8709      1.00000
     69     -14.5860      1.00000
     70     -14.4437      1.00000
     71     -14.4407      1.00000
     72     -14.4312      1.00000
     73     -14.3772      1.00000
     74     -14.3463      1.00000
     75     -14.3440      1.00000
     76     -14.3186      1.00000
     77     -14.2691      1.00000
     78     -14.2627      1.00000
     79     -14.2559      1.00000
     80     -14.2295      1.00000
     81     -13.8393      1.00000
     82     -13.2825      1.00000
     83     -13.1845      1.00000
     84     -13.1721      1.00000
     85     -13.1567      1.00000
     86     -13.1557      1.00000
     87     -13.1186      1.00000
     88     -13.1149      1.00000
     89     -12.9956      1.00000
     90     -12.7780      1.00000
     91     -12.7749      1.00000
     92     -12.7626      1.00000
     93     -12.7371      1.00000
     94     -12.7351      1.00000
     95     -12.3365      1.00000
     96     -12.0673      1.00000
     97     -12.0626      1.00000
     98     -12.0398      1.00000
     99     -12.0391      1.00000
    100     -12.0369      1.00000
    101     -12.0344      1.00000
    102     -12.0017      1.00000
    103     -11.9803      1.00000
    104     -11.9668      1.00000
    105     -11.9501      1.00000
    106     -11.8951      1.00000
    107     -11.8775      1.00000
    108     -11.7092      1.00000
    109     -11.7003      1.00000
    110     -11.6966      1.00000
    111     -11.6887      1.00000
    112     -11.6773      1.00000
    113     -11.6715      1.00000
    114     -11.6614      1.00000
    115     -11.6606      1.00000
    116     -11.6602      1.00000
    117     -11.6471      1.00000
    118     -11.6378      1.00000
    119     -11.6229      1.00000
    120     -11.6224      1.00000
    121     -11.6148      1.00000
    122     -11.6126      1.00000
    123     -11.6068      1.00000
    124     -11.6039      1.00000
    125     -11.6002      1.00000
    126     -11.5934      1.00000
    127     -11.5932      1.00000
    128     -11.5910      1.00000
    129     -11.5900      1.00000
    130     -11.5886      1.00000
    131     -11.5812      1.00000
    132     -11.5659      1.00000
    133     -11.5620      1.00000
    134     -11.3987      1.00000
    135     -11.3832      1.00000
    136     -11.3472      1.00000
    137     -11.3250      1.00000
    138     -11.0425      1.00000
    139     -11.0004      1.00000
    140     -10.9325      1.00000
    141     -10.9291      1.00000
    142     -10.6867      1.00000
    143     -10.3799      1.00000
    144     -10.0780      1.00000
    145     -10.0728      1.00000
    146     -10.0516      1.00000
    147     -10.0287      1.00000
    148     -10.0152      1.00000
    149      -9.9830      1.00000
    150      -9.9612      1.00000
    151      -9.9376      1.00000
    152      -9.9350      1.00000
    153      -9.9115      1.00000
    154      -9.8470      1.00000
    155      -9.6501      1.00000
    156      -9.6073      1.00000
    157      -9.5706      1.00000
    158      -9.5654      1.00000
    159      -9.5584      1.00000
    160      -9.5174      1.00000
    161      -9.5089      1.00000
    162      -9.4983      1.00000
    163      -9.4965      1.00000
    164      -9.4434      1.00000
    165      -9.4331      1.00000
    166      -9.4282      1.00000
    167      -9.4188      1.00000
    168      -9.3707      1.00000
    169      -9.3689      1.00000
    170      -9.3527      1.00000
    171      -9.2923      1.00000
    172      -9.2901      1.00000
    173      -9.2749      1.00000
    174      -9.2509      1.00000
    175      -9.2412      1.00000
    176      -9.2306      1.00000
    177      -9.2124      1.00000
    178      -9.1618      1.00000
    179      -9.0225      1.00000
    180      -9.0209      1.00000
    181      -9.0119      1.00000
    182      -8.8710      1.00000
    183      -8.8696      1.00000
    184      -8.7884      1.00000
    185      -8.6084      1.00000
    186      -8.4316      1.00000
    187      -8.4104      1.00000
    188      -8.4093      1.00000
    189      -7.7812      1.00000
    190      -7.6762      1.00000
    191      -7.6687      1.00000
    192       0.2617      1.00000
    193       0.2631      1.00000
    194       0.2680      1.00000
    195       0.2692      1.00000
    196       0.2757      1.00000
    197       0.2867      1.00000
    198       1.1701      1.00000
    199       1.1894      1.00000
    200       1.1932      1.00000
    201       1.2024      1.00000
    202       1.2199      1.00000
    203       1.2506      1.00000
    204       1.2528      1.00000
    205       1.2563      1.00000
    206       1.2614      1.00000
    207       1.2626      1.00000
    208       1.2896      1.00000
    209       1.3240      1.00000
    210       1.3259      1.00000
    211       1.3323      1.00000
    212       1.3435      1.00000
    213       1.3457      1.00000
    214       1.3516      1.00000
    215       1.3592      1.00000
    216       1.3741      1.00000
    217       1.3755      1.00000
    218       1.3869      1.00000
    219       1.4037      1.00000
    220       1.4254      1.00000
    221       1.4595      1.00000
    222       1.4625      1.00000
    223       1.4678      1.00000
    224       1.5885      1.00000
    225       1.5936      1.00000
    226       1.6022      1.00000
    227       1.6304      1.00000
    228       1.6322      1.00000
    229       1.6389      1.00000
    230       1.6403      1.00000
    231       1.6456      1.00000
    232       1.6749      1.00000
    233       1.6781      1.00000
    234       1.6835      1.00000
    235       1.6851      1.00000
    236       1.6951      1.00000
    237       1.6965      1.00000
    238       1.7202      1.00000
    239       1.7224      1.00000
    240       1.7262      1.00000
    241       1.7285      1.00000
    242       1.7434      1.00000
    243       1.7468      1.00000
    244       1.7931      1.00000
    245       1.8149      1.00000
    246       1.8217      1.00000
    247       1.8615      1.00000
    248       1.8719      1.00000
    249       1.8986      1.00000
    250       1.9136      1.00000
    251       1.9814      1.00000
    252       1.9868      1.00000
    253       2.0119      1.00000
    254       2.0156      1.00000
    255       2.0299      1.00000
    256       2.0402      1.00000
    257       2.0969      1.00000
    258       2.1062      1.00000
    259       2.1311      1.00000
    260       2.1511      1.00000
    261       2.1883      1.00000
    262       2.1904      1.00000
    263       2.2428      1.00000
    264       2.2512      1.00000
    265       2.2543      1.00000
    266       2.4906      1.00000
    267       2.4995      1.00000
    268       2.5073      1.00000
    269       2.5121      1.00000
    270       2.5164      1.00000
    271       2.5205      1.00000
    272       2.5417      1.00000
    273       2.5506      1.00000
    274       2.5660      1.00000
    275       2.6674      1.00000
    276       2.6881      1.00000
    277       2.6971      1.00000
    278       2.8860      1.00000
    279       2.9647      1.00000
    280       2.9741      1.00000
    281       2.9808      1.00000
    282       3.0054      1.00000
    283       3.0180      1.00000
    284       3.0358      1.00000
    285       3.0452      1.00000
    286       3.0746      1.00000
    287       3.0865      1.00000
    288       3.1173      1.00000
    289       3.1335      1.00000
    290       3.1357      1.00000
    291       3.1630      1.00000
    292       3.1848      1.00000
    293       3.1950      1.00000
    294       3.2025      1.00000
    295       3.2192      1.00000
    296       3.2380      1.00000
    297       3.2410      1.00000
    298       3.2729      1.00000
    299       3.2788      1.00000
    300       3.2833      1.00000
    301       3.3020      1.00000
    302       3.3087      1.00000
    303       3.3111      1.00000
    304       3.3252      1.00000
    305       3.3298      1.00000
    306       3.3349      1.00000
    307       3.3403      1.00000
    308       3.3634      1.00000
    309       3.3662      1.00000
    310       3.3801      1.00000
    311       3.3815      1.00000
    312       3.3899      1.00000
    313       3.4460      1.00000
    314       3.4501      1.00000
    315       3.4614      1.00000
    316       3.4622      1.00000
    317       3.4729      1.00000
    318       3.5218      1.00000
    319       3.5239      1.00000
    320       3.5339      1.00000
    321       3.5535      1.00000
    322       3.5813      1.00000
    323       3.6037      1.00000
    324       3.6141      1.00000
    325       3.6248      1.00000
    326       3.6307      1.00000
    327       3.6714      1.00000
    328       3.7150      1.00000
    329       3.7232      1.00000
    330       3.7368      1.00000
    331       3.7501      1.00000
    332       3.7916      1.00000
    333       3.7947      1.00000
    334       3.8033      1.00000
    335       3.8416      1.00000
    336       3.8466      1.00000
    337       3.8504      1.00000
    338       3.8725      1.00000
    339       3.8761      1.00000
    340       3.8808      1.00000
    341       3.8842      1.00000
    342       3.9057      1.00000
    343       3.9073      1.00000
    344       3.9079      1.00000
    345       3.9115      1.00000
    346       3.9151      1.00000
    347       3.9373      1.00000
    348       3.9466      1.00000
    349       3.9486      1.00000
    350       3.9831      1.00000
    351       4.0001      1.00000
    352       4.0057      1.00000
    353       4.0160      1.00000
    354       4.0961      1.00000
    355       4.1052      1.00000
    356       4.1102      1.00000
    357       4.3193      1.00000
    358       4.3625      1.00000
    359       4.3940      1.00000
    360       4.4053      1.00000
    361       4.4064      1.00000
    362       4.4206      1.00000
    363       4.4421      1.00000
    364       4.4508      1.00000
    365       4.4639      1.00000
    366       4.4678      1.00000
    367       4.4698      1.00000
    368       4.4841      1.00000
    369       4.6435      1.00000
    370       4.6452      1.00000
    371       4.6525      1.00000
    372       4.7083      1.00000
    373       4.7269      1.00000
    374       4.7289      1.00000
    375       4.7300      1.00000
    376       4.7426      1.00000
    377       4.7627      1.00000
    378       4.7758      1.00000
    379       4.7809      1.00000
    380       4.7900      1.00000
    381       7.7069      1.00000
    382       8.4645      0.00000
    383       8.4672      0.00000
    384       8.4822      0.00000
    385       8.4944      0.00000
    386       8.5513      0.00000
    387       8.5651      0.00000
    388       8.5653      0.00000
    389       8.5710      0.00000
    390       8.5715      0.00000
    391       8.5881      0.00000
    392       8.6217      0.00000
    393       8.6298      0.00000
    394       8.6392      0.00000
    395       8.6428      0.00000
    396       8.6430      0.00000
    397       8.6488      0.00000
    398       8.6526      0.00000
    399       8.6535      0.00000
    400       8.6544      0.00000
    401       8.6560      0.00000
    402       8.6593      0.00000
    403       8.6743      0.00000
    404       8.6783      0.00000
    405       8.6804      0.00000
    406       8.6834      0.00000
    407       8.6965      0.00000
    408       8.7028      0.00000
    409       8.7124      0.00000
    410       8.7148      0.00000
    411       8.7380      0.00000
    412       8.7447      0.00000
    413       8.7559      0.00000
    414       8.7628      0.00000
    415       8.7694      0.00000
    416       8.7701      0.00000
    417       8.7714      0.00000
    418       8.7745      0.00000
    419       8.7765      0.00000
    420       8.7770      0.00000
    421       8.7806      0.00000
    422       8.7838      0.00000
    423       8.7848      0.00000
    424       8.7864      0.00000
    425       8.7887      0.00000
    426       8.7894      0.00000
    427       8.7917      0.00000
    428       8.7921      0.00000
    429       8.7952      0.00000
    430       8.8024      0.00000
    431       8.8086      0.00000
    432       8.8133      0.00000
    433       8.8199      0.00000
    434       8.8215      0.00000
    435       8.8248      0.00000
    436       8.8309      0.00000
    437       8.8389      0.00000
    438       8.8443      0.00000
    439       8.8551      0.00000
    440       8.8563      0.00000
    441       8.8656      0.00000
    442       8.8665      0.00000
    443       8.8733      0.00000
    444       8.8792      0.00000
    445       8.8804      0.00000
    446       8.8860      0.00000
    447       8.8866      0.00000
    448       8.8873      0.00000
    449       8.8956      0.00000
    450       8.9022      0.00000
    451       8.9038      0.00000
    452       8.9289      0.00000
    453       8.9364      0.00000
    454       8.9503      0.00000
    455       8.9517      0.00000
    456       8.9619      0.00000
    457       8.9636      0.00000
    458       8.9660      0.00000
    459       8.9719      0.00000
    460       8.9742      0.00000
    461       8.9776      0.00000
    462       8.9792      0.00000
    463       8.9820      0.00000
    464       8.9849      0.00000
 Fermi energy:         7.9390181426

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5291      1.00000
      2     -30.3869      1.00000
      3     -30.3861      1.00000
      4     -30.3783      1.00000
      5     -30.3751      1.00000
      6     -30.3718      1.00000
      7     -30.3419      1.00000
      8     -30.3173      1.00000
      9     -30.3127      1.00000
     10     -30.3106      1.00000
     11     -30.3096      1.00000
     12     -30.3010      1.00000
     13     -30.2987      1.00000
     14     -30.2854      1.00000
     15     -30.2813      1.00000
     16     -30.2775      1.00000
     17     -30.2712      1.00000
     18     -30.2635      1.00000
     19     -30.2626      1.00000
     20     -30.2580      1.00000
     21     -30.2519      1.00000
     22     -30.2254      1.00000
     23     -30.2190      1.00000
     24     -30.2111      1.00000
     25     -30.2071      1.00000
     26     -30.1916      1.00000
     27     -30.1889      1.00000
     28     -30.1850      1.00000
     29     -30.1789      1.00000
     30     -30.1647      1.00000
     31     -28.3547      1.00000
     32     -27.9268      1.00000
     33     -16.1037      1.00000
     34     -16.0434      1.00000
     35     -16.0385      1.00000
     36     -15.7732      1.00000
     37     -15.6940      1.00000
     38     -15.6858      1.00000
     39     -15.6775      1.00000
     40     -15.4079      1.00000
     41     -15.3119      1.00000
     42     -15.2963      1.00000
     43     -15.2810      1.00000
     44     -15.2760      1.00000
     45     -15.2532      1.00000
     46     -15.2494      1.00000
     47     -15.2378      1.00000
     48     -15.2122      1.00000
     49     -15.1816      1.00000
     50     -15.1770      1.00000
     51     -15.1637      1.00000
     52     -15.1621      1.00000
     53     -15.1572      1.00000
     54     -15.1466      1.00000
     55     -15.1414      1.00000
     56     -15.1403      1.00000
     57     -15.1394      1.00000
     58     -15.1360      1.00000
     59     -15.1160      1.00000
     60     -15.1051      1.00000
     61     -15.1002      1.00000
     62     -15.0951      1.00000
     63     -15.0751      1.00000
     64     -15.0154      1.00000
     65     -15.0088      1.00000
     66     -14.9244      1.00000
     67     -14.8963      1.00000
     68     -14.8709      1.00000
     69     -14.5860      1.00000
     70     -14.4437      1.00000
     71     -14.4407      1.00000
     72     -14.4312      1.00000
     73     -14.3772      1.00000
     74     -14.3463      1.00000
     75     -14.3439      1.00000
     76     -14.3185      1.00000
     77     -14.2686      1.00000
     78     -14.2629      1.00000
     79     -14.2565      1.00000
     80     -14.2293      1.00000
     81     -13.8394      1.00000
     82     -13.2825      1.00000
     83     -13.1845      1.00000
     84     -13.1721      1.00000
     85     -13.1566      1.00000
     86     -13.1558      1.00000
     87     -13.1186      1.00000
     88     -13.1149      1.00000
     89     -12.9956      1.00000
     90     -12.7780      1.00000
     91     -12.7746      1.00000
     92     -12.7629      1.00000
     93     -12.7372      1.00000
     94     -12.7351      1.00000
     95     -12.3365      1.00000
     96     -12.0673      1.00000
     97     -12.0626      1.00000
     98     -12.0401      1.00000
     99     -12.0394      1.00000
    100     -12.0362      1.00000
    101     -12.0345      1.00000
    102     -12.0016      1.00000
    103     -11.9805      1.00000
    104     -11.9668      1.00000
    105     -11.9500      1.00000
    106     -11.8951      1.00000
    107     -11.8775      1.00000
    108     -11.7092      1.00000
    109     -11.7002      1.00000
    110     -11.6967      1.00000
    111     -11.6887      1.00000
    112     -11.6772      1.00000
    113     -11.6715      1.00000
    114     -11.6619      1.00000
    115     -11.6603      1.00000
    116     -11.6601      1.00000
    117     -11.6470      1.00000
    118     -11.6378      1.00000
    119     -11.6229      1.00000
    120     -11.6224      1.00000
    121     -11.6148      1.00000
    122     -11.6125      1.00000
    123     -11.6067      1.00000
    124     -11.6039      1.00000
    125     -11.6001      1.00000
    126     -11.5934      1.00000
    127     -11.5930      1.00000
    128     -11.5911      1.00000
    129     -11.5903      1.00000
    130     -11.5885      1.00000
    131     -11.5812      1.00000
    132     -11.5660      1.00000
    133     -11.5619      1.00000
    134     -11.3986      1.00000
    135     -11.3834      1.00000
    136     -11.3478      1.00000
    137     -11.3243      1.00000
    138     -11.0424      1.00000
    139     -10.9997      1.00000
    140     -10.9322      1.00000
    141     -10.9296      1.00000
    142     -10.6862      1.00000
    143     -10.3811      1.00000
    144     -10.0781      1.00000
    145     -10.0727      1.00000
    146     -10.0516      1.00000
    147     -10.0287      1.00000
    148     -10.0155      1.00000
    149      -9.9832      1.00000
    150      -9.9626      1.00000
    151      -9.9366      1.00000
    152      -9.9357      1.00000
    153      -9.9100      1.00000
    154      -9.8474      1.00000
    155      -9.6496      1.00000
    156      -9.6073      1.00000
    157      -9.5706      1.00000
    158      -9.5656      1.00000
    159      -9.5580      1.00000
    160      -9.5175      1.00000
    161      -9.5089      1.00000
    162      -9.4982      1.00000
    163      -9.4966      1.00000
    164      -9.4439      1.00000
    165      -9.4328      1.00000
    166      -9.4283      1.00000
    167      -9.4188      1.00000
    168      -9.3707      1.00000
    169      -9.3688      1.00000
    170      -9.3527      1.00000
    171      -9.2938      1.00000
    172      -9.2889      1.00000
    173      -9.2750      1.00000
    174      -9.2521      1.00000
    175      -9.2415      1.00000
    176      -9.2289      1.00000
    177      -9.2126      1.00000
    178      -9.1617      1.00000
    179      -9.0233      1.00000
    180      -9.0173      1.00000
    181      -9.0129      1.00000
    182      -8.8749      1.00000
    183      -8.8690      1.00000
    184      -8.7852      1.00000
    185      -8.6091      1.00000
    186      -8.4312      1.00000
    187      -8.4106      1.00000
    188      -8.4091      1.00000
    189      -7.7812      1.00000
    190      -7.6763      1.00000
    191      -7.6687      1.00000
    192       0.2618      1.00000
    193       0.2629      1.00000
    194       0.2680      1.00000
    195       0.2693      1.00000
    196       0.2757      1.00000
    197       0.2867      1.00000
    198       1.1701      1.00000
    199       1.1898      1.00000
    200       1.1928      1.00000
    201       1.2026      1.00000
    202       1.2197      1.00000
    203       1.2507      1.00000
    204       1.2528      1.00000
    205       1.2563      1.00000
    206       1.2613      1.00000
    207       1.2626      1.00000
    208       1.2896      1.00000
    209       1.3240      1.00000
    210       1.3259      1.00000
    211       1.3323      1.00000
    212       1.3435      1.00000
    213       1.3455      1.00000
    214       1.3516      1.00000
    215       1.3593      1.00000
    216       1.3741      1.00000
    217       1.3755      1.00000
    218       1.3869      1.00000
    219       1.4036      1.00000
    220       1.4256      1.00000
    221       1.4595      1.00000
    222       1.4631      1.00000
    223       1.4673      1.00000
    224       1.5885      1.00000
    225       1.5935      1.00000
    226       1.6023      1.00000
    227       1.6300      1.00000
    228       1.6326      1.00000
    229       1.6386      1.00000
    230       1.6406      1.00000
    231       1.6456      1.00000
    232       1.6749      1.00000
    233       1.6781      1.00000
    234       1.6835      1.00000
    235       1.6852      1.00000
    236       1.6952      1.00000
    237       1.6964      1.00000
    238       1.7202      1.00000
    239       1.7224      1.00000
    240       1.7262      1.00000
    241       1.7285      1.00000
    242       1.7435      1.00000
    243       1.7467      1.00000
    244       1.7931      1.00000
    245       1.8149      1.00000
    246       1.8217      1.00000
    247       1.8614      1.00000
    248       1.8721      1.00000
    249       1.8986      1.00000
    250       1.9135      1.00000
    251       1.9814      1.00000
    252       1.9868      1.00000
    253       2.0120      1.00000
    254       2.0156      1.00000
    255       2.0299      1.00000
    256       2.0402      1.00000
    257       2.0967      1.00000
    258       2.1061      1.00000
    259       2.1311      1.00000
    260       2.1513      1.00000
    261       2.1884      1.00000
    262       2.1905      1.00000
    263       2.2427      1.00000
    264       2.2512      1.00000
    265       2.2543      1.00000
    266       2.4906      1.00000
    267       2.4995      1.00000
    268       2.5073      1.00000
    269       2.5120      1.00000
    270       2.5165      1.00000
    271       2.5205      1.00000
    272       2.5417      1.00000
    273       2.5506      1.00000
    274       2.5659      1.00000
    275       2.6674      1.00000
    276       2.6876      1.00000
    277       2.6976      1.00000
    278       2.8860      1.00000
    279       2.9647      1.00000
    280       2.9741      1.00000
    281       2.9808      1.00000
    282       3.0054      1.00000
    283       3.0180      1.00000
    284       3.0358      1.00000
    285       3.0452      1.00000
    286       3.0746      1.00000
    287       3.0864      1.00000
    288       3.1167      1.00000
    289       3.1342      1.00000
    290       3.1357      1.00000
    291       3.1629      1.00000
    292       3.1846      1.00000
    293       3.1951      1.00000
    294       3.2025      1.00000
    295       3.2191      1.00000
    296       3.2384      1.00000
    297       3.2405      1.00000
    298       3.2729      1.00000
    299       3.2787      1.00000
    300       3.2833      1.00000
    301       3.3021      1.00000
    302       3.3086      1.00000
    303       3.3113      1.00000
    304       3.3253      1.00000
    305       3.3295      1.00000
    306       3.3347      1.00000
    307       3.3405      1.00000
    308       3.3633      1.00000
    309       3.3661      1.00000
    310       3.3802      1.00000
    311       3.3816      1.00000
    312       3.3898      1.00000
    313       3.4460      1.00000
    314       3.4501      1.00000
    315       3.4613      1.00000
    316       3.4622      1.00000
    317       3.4729      1.00000
    318       3.5219      1.00000
    319       3.5241      1.00000
    320       3.5339      1.00000
    321       3.5535      1.00000
    322       3.5813      1.00000
    323       3.6042      1.00000
    324       3.6141      1.00000
    325       3.6243      1.00000
    326       3.6307      1.00000
    327       3.6713      1.00000
    328       3.7150      1.00000
    329       3.7242      1.00000
    330       3.7359      1.00000
    331       3.7501      1.00000
    332       3.7919      1.00000
    333       3.7945      1.00000
    334       3.8032      1.00000
    335       3.8414      1.00000
    336       3.8474      1.00000
    337       3.8497      1.00000
    338       3.8722      1.00000
    339       3.8765      1.00000
    340       3.8806      1.00000
    341       3.8841      1.00000
    342       3.9056      1.00000
    343       3.9075      1.00000
    344       3.9081      1.00000
    345       3.9114      1.00000
    346       3.9148      1.00000
    347       3.9373      1.00000
    348       3.9466      1.00000
    349       3.9486      1.00000
    350       3.9832      1.00000
    351       4.0002      1.00000
    352       4.0057      1.00000
    353       4.0160      1.00000
    354       4.0961      1.00000
    355       4.1051      1.00000
    356       4.1103      1.00000
    357       4.3193      1.00000
    358       4.3624      1.00000
    359       4.3939      1.00000
    360       4.4051      1.00000
    361       4.4066      1.00000
    362       4.4206      1.00000
    363       4.4420      1.00000
    364       4.4504      1.00000
    365       4.4641      1.00000
    366       4.4682      1.00000
    367       4.4696      1.00000
    368       4.4841      1.00000
    369       4.6436      1.00000
    370       4.6454      1.00000
    371       4.6522      1.00000
    372       4.7084      1.00000
    373       4.7274      1.00000
    374       4.7286      1.00000
    375       4.7297      1.00000
    376       4.7427      1.00000
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    378       4.7766      1.00000
    379       4.7800      1.00000
    380       4.7901      1.00000
    381       7.7072      1.00000
    382       8.4646      0.00000
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    384       8.4822      0.00000
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    392       8.6217      0.00000
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    394       8.6393      0.00000
    395       8.6427      0.00000
    396       8.6430      0.00000
    397       8.6490      0.00000
    398       8.6528      0.00000
    399       8.6533      0.00000
    400       8.6548      0.00000
    401       8.6554      0.00000
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    403       8.6752      0.00000
    404       8.6773      0.00000
    405       8.6804      0.00000
    406       8.6835      0.00000
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    411       8.7380      0.00000
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    413       8.7561      0.00000
    414       8.7630      0.00000
    415       8.7693      0.00000
    416       8.7703      0.00000
    417       8.7716      0.00000
    418       8.7742      0.00000
    419       8.7766      0.00000
    420       8.7770      0.00000
    421       8.7806      0.00000
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    423       8.7849      0.00000
    424       8.7864      0.00000
    425       8.7886      0.00000
    426       8.7894      0.00000
    427       8.7919      0.00000
    428       8.7922      0.00000
    429       8.7952      0.00000
    430       8.8024      0.00000
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    432       8.8133      0.00000
    433       8.8198      0.00000
    434       8.8216      0.00000
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    436       8.8311      0.00000
    437       8.8390      0.00000
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    450       8.9022      0.00000
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    452       8.9289      0.00000
    453       8.9367      0.00000
    454       8.9503      0.00000
    455       8.9516      0.00000
    456       8.9619      0.00000
    457       8.9636      0.00000
    458       8.9662      0.00000
    459       8.9720      0.00000
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    461       8.9771      0.00000
    462       8.9795      0.00000
    463       8.9820      0.00000
    464       8.9856      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
 21.749 -16.323  -0.009  -0.010   0.011   0.006   0.006  -0.007
-16.323   8.070   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.583   0.004  -0.002  -5.312  -0.003   0.002
 -0.010   0.005   0.004  10.583  -0.001  -0.003  -5.313   0.002
  0.011  -0.005  -0.002  -0.001  10.584   0.002   0.002  -5.315
  0.006  -0.003  -5.312  -0.003   0.002  14.045   0.002  -0.002
  0.006  -0.004  -0.003  -5.313   0.002   0.002  14.045  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.002   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.003   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.006   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002   0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -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
 21.745 -16.319  -0.009  -0.010   0.011   0.006   0.006  -0.007
-16.319   8.067   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.580   0.003  -0.001  -5.310  -0.002   0.002
 -0.010   0.005   0.003  10.580  -0.001  -0.002  -5.311   0.002
  0.011  -0.005  -0.001  -0.001  10.580   0.002   0.002  -5.312
  0.006  -0.003  -5.310  -0.002   0.002  14.043   0.002  -0.002
  0.006  -0.004  -0.002  -5.311   0.002   0.002  14.043  -0.002
 -0.007   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.001   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.001   0.005   0.005  -0.000  -0.003  -0.003   0.000
 -0.000   0.000  -0.003   0.006   0.003   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.006   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.003
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -0.000
 -0.000   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.007  -0.008   0.010   0.002   0.003  -0.003  -0.010   0.025  -0.002  -0.008   0.006  -0.002   0.005  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.000   0.000   0.005  -0.002   0.002  -0.000  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060  -0.000  -0.000  -0.082   0.000  -0.000  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000  -0.000   2.061   0.000   0.000  -0.083  -0.007  -0.000  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.003  -0.000  -0.082   0.000   0.000   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.004  -0.001   0.001   0.000   0.000
  0.000  -0.010   0.005  -0.000  -0.007  -0.003   0.000   0.003   0.768  -0.005   0.002   0.032  -0.002   0.151  -0.001   0.001
  0.000   0.025  -0.002  -0.003  -0.000   0.002   0.002   0.000  -0.005   0.763  -0.006  -0.008   0.006  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.002  -0.006   0.265  -0.001  -0.002   0.001  -0.001   0.047
  0.000  -0.008  -0.000   0.006  -0.008   0.000  -0.003   0.004   0.032  -0.008  -0.001   0.769  -0.003   0.007  -0.001  -0.000
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.151  -0.001   0.001   0.007  -0.000   0.031  -0.000   0.000
  0.001   0.005   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.001   0.001  -0.000   0.031  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001   0.047  -0.000  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.007  -0.001  -0.000   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.070   0.262   0.016  -0.008  -0.165  -0.013   0.004   0.042  -0.054   0.024  -0.003  -0.039   0.008  -0.011   0.004
  0.001  -0.003  -0.002  -0.004   0.024   0.002   0.005  -0.029  -0.089   0.098  -0.001  -0.085  -0.003  -0.018   0.020  -0.000
 -0.003  -0.011   0.186  -0.009   0.003  -0.123  -0.003   0.000   0.027  -0.001  -0.013  -0.002  -0.006   0.005   0.001  -0.002
 -0.001   0.063  -0.010  -0.318   0.002   0.015   0.204  -0.001   0.001   0.042  -0.025  -0.047   0.030   0.000   0.007  -0.004
 -0.000   0.039   0.002  -0.009   0.183   0.000   0.003  -0.124  -0.008  -0.002   0.031  -0.013   0.004  -0.001  -0.000   0.006
  0.006  -0.039   0.014   0.015  -0.008  -0.004  -0.005   0.003  -0.002  -0.030   0.006   0.011  -0.033  -0.001  -0.007   0.001
 -0.001  -0.041   0.007  -0.002  -0.233  -0.003   0.000   0.158   0.013  -0.001   0.007   0.009   0.023   0.003  -0.000   0.001
 -0.004   0.078  -0.330  -0.021   0.011   0.188   0.015  -0.006  -0.049   0.061  -0.027   0.002   0.045  -0.009   0.012  -0.005
 -0.001   0.003   0.004   0.007  -0.033  -0.002  -0.006   0.032   0.099  -0.109   0.002   0.095   0.002   0.020  -0.022   0.000
  0.003   0.014  -0.236   0.009  -0.002   0.140   0.003  -0.000  -0.031   0.003   0.014   0.003   0.006  -0.005  -0.001   0.002
  0.002  -0.073   0.015   0.402  -0.004  -0.016  -0.233   0.002   0.000  -0.048   0.029   0.054  -0.035  -0.000  -0.008   0.005
  0.001  -0.045  -0.002   0.011  -0.233  -0.001  -0.004   0.141   0.011   0.002  -0.034   0.015  -0.005   0.001   0.000  -0.006
 -0.006   0.042  -0.017  -0.017   0.009   0.005   0.005  -0.003   0.002   0.033  -0.007  -0.012   0.038   0.001   0.007  -0.001
  0.000   0.048  -0.009   0.001   0.297   0.003   0.000  -0.180  -0.016   0.001  -0.008  -0.013  -0.024  -0.003   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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -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   0.001  -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   0.947   0.786   9.612
    2        2.032   5.847   0.947   0.786   9.612
    3        2.032   5.847   0.945   0.784   9.608
    4        2.031   5.846   0.942   0.780   9.600
    5        2.030   5.845   0.934   0.776   9.584
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.941   0.780   9.599
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.737   1.177   9.801
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.929   0.773   9.576
   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   0.948   0.786   9.613
   15        2.032   5.847   0.948   0.786   9.614
   16        2.031   5.845   0.938   0.779   9.593
   17        2.073   5.814   0.737   1.178   9.801
   18        2.031   5.845   0.939   0.779   9.595
   19        2.032   5.847   0.951   0.785   9.615
   20        2.042   5.840   1.024   0.813   9.718
   21        2.042   5.840   1.024   0.813   9.719
   22        2.032   5.847   0.952   0.785   9.617
   23        2.032   5.847   0.949   0.783   9.611
   24        2.031   5.844   0.939   0.780   9.594
   25        2.032   5.847   0.949   0.784   9.611
   26        2.032   5.847   0.946   0.785   9.610
   27        2.030   5.844   0.930   0.774   9.577
   28        2.030   5.844   0.930   0.774   9.577
   29        2.032   5.847   0.949   0.783   9.611
   30        2.031   5.844   0.939   0.780   9.594
   31        2.032   5.847   0.949   0.784   9.612
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.577   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.087
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.080
   41        1.576   3.504   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.513   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.087
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   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   3.515   0.000   0.000   5.093
   59        1.576   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.506   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.085
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.506   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.579   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   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   5.081
   90        1.577   3.508   0.000   0.000   5.086
   91        1.577   3.503   0.000   0.000   5.080
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.086
--------------------------------------------------
tot        164.446 407.951  29.885  25.841 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.010   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.883   0.892
   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  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.884  -0.892
   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   0.000
   21       -0.000   0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000  -0.000  -0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.011
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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      0.0742: real time      0.0742
    FORLOC:  cpu time      0.0145: real time      0.0146
    FORHF :  cpu time     54.6790: real time     54.7113
    FORNL :  cpu time      0.6464: real time      0.6470
    STRESS:  cpu time      1.9525: real time      1.9541
    FORCOR:  cpu time      0.2715: real time      0.2719
    FORHAR:  cpu time      0.0244: real time      0.0244
    MIXING:  cpu time      0.0008: real time      0.0008
    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  -18354.21330-18356.34910-18363.62591    13.09193    -0.29675     4.75995
  Hartree  3586.61891  3585.33460  3585.30683    -2.92066    -0.12644     2.00336
  E(xc)   -2770.20377 -2770.20724 -2770.22314     0.13667    -0.00050     0.01054
  Local   -1465.96004 -1462.58648 -1454.63462    -8.21341     0.46006    -6.70754
  n-local   724.67872   724.88325   724.84771    -1.62085    -0.08194    -0.19345
  augment  -572.51976  -572.51576  -572.90339    -1.57944    -0.00382    -0.01974
  Kinetic 15511.39271 15511.40703 15510.41842     1.50465    -0.00842     0.16244
  Fock     -982.54082  -982.53285  -981.60921     1.78264    -0.02354    -0.10215
  -------------------------------------------------------------------------------------
  Total      37.42474    37.60556    37.74878     2.18152    -0.08136    -0.08659
  in kB      48.51824    48.75266    48.93834     2.82818    -0.10547    -0.11225
  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
 -----------------------------------------------------------------------------------------------
   -.634E+00 -.190E+02 -.176E+02   0.210E+00 0.194E+02 0.180E+02   0.325E+00 -.290E+00 -.302E+00   -.174E-02 -.629E-03 0.143E-02
   0.192E+02 0.110E+01 -.172E+02   -.196E+02 -.638E+00 0.176E+02   0.256E+00 -.354E+00 -.312E+00   -.700E-03 -.401E-03 0.117E-02
   0.194E+02 -.195E+02 -.157E+01   -.197E+02 0.198E+02 0.184E+01   0.226E+00 -.263E+00 -.213E+00   -.180E-03 -.742E-03 -.487E-03
   -.428E+01 -.537E+01 -.301E+01   0.429E+01 0.538E+01 0.322E+01   -.110E-01 -.487E-02 -.162E+00   0.201E-02 -.347E-03 0.433E-03
   -.384E+02 -.385E+02 -.413E+02   0.382E+02 0.383E+02 0.418E+02   0.134E+00 0.139E+00 -.360E+00   0.963E-04 -.426E-03 0.599E-03
   0.391E+02 0.398E+02 -.409E+02   -.389E+02 -.396E+02 0.414E+02   -.158E+00 -.185E+00 -.359E+00   -.191E-02 0.749E-03 0.579E-03
   0.505E+01 0.491E+01 -.302E+01   -.506E+01 -.489E+01 0.323E+01   0.841E-03 -.238E-01 -.158E+00   0.544E-03 0.161E-02 0.414E-03
   -.430E+02 -.435E+02 -.396E+02   0.427E+02 0.432E+02 0.387E+02   0.255E+00 0.181E+00 0.708E+00   0.111E-02 -.140E-02 -.143E-02
   0.115E+03 -.115E+03 -.115E+03   -.115E+03 0.115E+03 0.115E+03   -.203E+00 0.206E+00 0.304E+00   -.791E-03 -.488E-03 -.220E-03
   0.429E+02 0.434E+02 -.400E+02   -.427E+02 -.430E+02 0.390E+02   -.161E+00 -.282E+00 0.717E+00   -.189E-02 0.564E-03 0.125E-02
   0.377E+02 -.458E+02 0.390E+02   -.370E+02 0.455E+02 -.389E+02   -.546E+00 0.237E+00 -.767E-01   -.120E-02 -.242E-02 0.417E-03
   0.460E+02 -.374E+02 0.393E+02   -.457E+02 0.367E+02 -.392E+02   -.241E+00 0.538E+00 -.827E-01   -.178E-02 0.421E-03 -.119E-02
   0.581E+01 -.581E+01 0.718E+01   -.582E+01 0.582E+01 -.697E+01   0.723E-02 0.285E-03 -.160E+00   -.406E-03 -.104E-02 -.145E-02
   -.194E+02 0.248E+00 -.174E+02   0.197E+02 -.684E+00 0.178E+02   -.249E+00 0.325E+00 -.312E+00   0.265E-02 0.165E-02 0.411E-03
   -.972E-02 0.194E+02 -.172E+02   0.436E+00 -.198E+02 0.176E+02   -.317E+00 0.247E+00 -.312E+00   0.690E-03 0.422E-03 0.597E-03
   -.430E+02 -.418E+02 -.397E+02   0.427E+02 0.415E+02 0.388E+02   0.170E+00 0.204E+00 0.714E+00   0.661E-03 -.212E-02 -.134E-02
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.115E+03   0.216E+00 -.193E+00 0.306E+00   0.801E-03 0.761E-03 -.455E-03
   0.421E+02 0.433E+02 -.391E+02   -.418E+02 -.431E+02 0.382E+02   -.232E+00 -.177E+00 0.705E+00   -.170E-02 0.705E-03 0.873E-03
   -.121E+02 -.121E+02 -.608E+00   0.120E+02 0.121E+02 0.770E-01   0.530E-01 0.262E-01 0.416E+00   0.404E-03 -.707E-03 0.656E-04
   -.118E+03 -.118E+03 0.113E+03   0.117E+03 0.117E+03 -.112E+03   0.110E+01 0.108E+01 -.845E+00   0.264E-03 -.250E-02 0.101E-02
   0.117E+03 0.119E+03 0.113E+03   -.116E+03 -.117E+03 -.112E+03   -.106E+01 -.107E+01 -.832E+00   -.110E-02 0.449E-03 -.549E-03
   0.114E+02 0.123E+02 -.654E+00   -.113E+02 -.122E+02 0.129E+00   -.364E-01 -.627E-01 0.410E+00   -.319E-04 0.637E-03 -.144E-03
   -.290E+01 -.128E+02 0.145E+02   0.330E+01 0.127E+02 -.143E+02   -.302E+00 0.304E-01 -.141E+00   0.285E-03 -.150E-02 -.672E-03
   0.415E+02 -.414E+02 0.469E+02   -.407E+02 0.407E+02 -.460E+02   -.577E+00 0.566E+00 -.725E+00   -.136E-02 -.505E-03 -.270E-03
   0.127E+02 0.296E+01 0.142E+02   -.126E+02 -.338E+01 -.141E+02   -.623E-01 0.317E+00 -.135E+00   -.378E-04 0.201E-02 -.145E-03
   -.188E+02 0.193E+02 -.224E+01   0.191E+02 -.196E+02 0.251E+01   -.241E+00 0.218E+00 -.202E+00   0.590E-03 0.943E-03 0.360E-03
   -.457E+02 0.383E+02 0.395E+02   0.454E+02 -.375E+02 -.394E+02   0.247E+00 -.575E+00 -.966E-01   -.249E-03 0.140E-02 0.116E-02
   -.370E+02 0.457E+02 0.385E+02   0.363E+02 -.454E+02 -.384E+02   0.531E+00 -.248E+00 -.622E-01   0.930E-03 0.784E-03 0.152E-02
   -.134E+02 -.209E+01 0.139E+02   0.133E+02 0.251E+01 -.138E+02   0.833E-01 -.328E+00 -.131E+00   0.186E-02 -.119E-03 0.964E-04
   -.417E+02 0.422E+02 0.470E+02   0.410E+02 -.414E+02 -.461E+02   0.587E+00 -.616E+00 -.729E+00   0.727E-04 0.114E-02 0.110E-02
   0.222E+01 0.129E+02 0.137E+02   -.263E+01 -.128E+02 -.136E+02   0.321E+00 -.854E-01 -.128E+00   -.196E-02 0.719E-03 -.746E-03
   -.528E+01 0.613E+01 0.774E+01   0.530E+01 -.612E+01 -.754E+01   -.149E-01 -.170E-01 -.166E+00   0.102E-02 0.158E-02 -.782E-03
   -.163E+00 -.540E+00 0.364E+01   0.199E+00 0.621E+00 -.381E+01   -.358E-01 -.950E-01 0.150E+00   -.112E-02 -.147E-03 -.103E-02
   -.396E+02 0.402E+02 0.887E+01   0.404E+02 -.410E+02 -.913E+01   -.631E+00 0.662E+00 0.218E+00   0.123E-02 0.107E-02 -.114E-02
   -.283E+02 -.106E+02 0.270E+02   0.282E+02 0.114E+02 -.272E+02   0.437E-01 -.769E+00 0.107E+00   0.706E-03 -.729E-03 0.123E-02
   0.269E+02 0.280E+02 0.147E+02   -.268E+02 -.280E+02 -.159E+02   -.589E-01 -.105E-01 0.105E+01   -.188E-04 0.455E-03 -.110E-03
   -.153E+00 -.589E+00 0.592E+01   0.174E+00 0.660E+00 -.648E+01   -.200E-01 -.824E-01 0.480E+00   -.834E-04 -.534E-04 -.129E-02
   -.269E+02 -.275E+02 0.141E+02   0.268E+02 0.275E+02 -.153E+02   0.951E-01 0.445E-01 0.990E+00   0.217E-03 -.914E-03 -.474E-03
   0.281E+02 0.113E+02 0.274E+02   -.281E+02 -.123E+02 -.276E+02   -.109E-01 0.803E+00 0.127E+00   -.244E-03 0.765E-04 -.143E-02
   0.141E+01 0.750E+01 0.805E+01   -.183E+01 -.746E+01 -.819E+01   0.366E+00 -.459E-01 0.130E+00   -.883E-04 0.161E-02 0.877E-04
   -.767E+01 -.171E+01 0.802E+01   0.764E+01 0.218E+01 -.814E+01   0.214E-01 -.424E+00 0.117E+00   0.745E-03 -.990E-03 0.227E-03
   0.194E+00 0.375E+00 -.231E+01   -.192E+00 -.396E+00 0.258E+01   -.125E-01 -.570E-02 -.235E+00   0.779E-03 0.131E-02 -.614E-03
   -.823E+01 0.825E+01 -.699E+01   0.818E+01 -.819E+01 0.770E+01   0.421E-01 -.637E-01 -.624E+00   0.651E-03 0.210E-02 0.413E-03
   -.410E+02 -.507E+01 -.394E+02   0.419E+02 0.504E+01 0.401E+02   -.737E+00 0.188E-01 -.540E+00   0.125E-02 0.553E-03 -.246E-03
   0.167E+00 -.594E+00 0.321E+01   -.173E+00 0.606E+00 -.336E+01   0.562E-02 -.209E-01 0.126E+00   0.535E-03 -.106E-02 0.273E-03
   0.396E+02 -.400E+02 0.909E+01   -.404E+02 0.407E+02 -.937E+01   0.665E+00 -.653E+00 0.238E+00   -.488E-04 -.199E-02 -.131E-02
   0.108E+02 0.284E+02 0.271E+02   -.117E+02 -.284E+02 -.272E+02   0.737E+00 -.375E-01 0.116E+00   -.460E-03 0.610E-03 0.770E-03
   0.763E+01 0.174E+01 0.745E+01   -.763E+01 -.226E+01 -.752E+01   0.811E-02 0.445E+00 0.707E-01   -.100E-02 -.278E-03 -.108E-02
   -.153E+01 -.745E+01 0.794E+01   0.199E+01 0.742E+01 -.805E+01   -.408E+00 0.113E-01 0.102E+00   -.276E-03 -.765E-03 -.399E-03
   -.968E-01 -.575E+00 -.528E+01   0.104E+00 0.636E+00 0.655E+01   -.606E-02 -.701E-01 -.111E+01   -.491E-03 0.668E-03 0.184E-02
   0.753E+01 0.712E+01 0.112E+01   -.750E+01 -.704E+01 -.141E+01   -.208E-01 -.749E-01 0.252E+00   -.461E-03 0.587E-03 0.558E-03
   0.619E+00 -.108E+00 0.627E+00   -.656E+00 0.988E-01 -.685E+00   0.245E-01 -.143E-01 0.454E-01   0.114E-02 0.100E-02 -.104E-02
   -.719E+01 -.810E+01 0.935E+00   0.711E+01 0.810E+01 -.121E+01   0.697E-01 0.509E-02 0.236E+00   0.546E-03 -.990E-03 0.116E-02
   0.405E+02 0.582E+01 -.392E+02   -.414E+02 -.579E+01 0.398E+02   0.715E+00 -.435E-01 -.485E+00   -.125E-02 -.821E-03 0.433E-03
   -.631E+01 0.734E+01 -.710E+01   0.685E+01 -.724E+01 0.693E+01   -.466E+00 -.972E-01 0.161E+00   -.366E-03 0.155E-02 -.177E-03
   -.777E+01 0.636E+01 -.746E+01   0.773E+01 -.691E+01 0.732E+01   0.440E-01 0.466E+00 0.128E+00   0.718E-03 0.440E-03 -.103E-02
   -.103E+02 -.281E+02 0.268E+02   0.111E+02 0.281E+02 -.269E+02   -.716E+00 0.289E-01 0.774E-01   -.115E-02 -.278E-02 -.629E-03
   0.548E-01 -.549E+00 -.245E+01   -.687E-01 0.599E+00 0.274E+01   0.633E-02 -.581E-01 -.250E+00   -.958E-03 -.898E-03 0.276E-03
   0.814E+01 -.834E+01 -.732E+01   -.814E+01 0.833E+01 0.807E+01   0.177E-01 0.214E-02 -.646E+00   -.831E-03 -.106E-02 -.104E-02
   0.519E+01 0.412E+02 -.391E+02   -.514E+01 -.420E+02 0.396E+02   -.467E-01 0.723E+00 -.486E+00   -.872E-03 0.590E-03 0.127E-02
   0.759E+01 -.697E+01 -.682E+01   -.755E+01 0.753E+01 0.664E+01   -.331E-01 -.498E+00 0.163E+00   -.752E-03 0.102E-02 0.453E-03
   0.663E+01 -.821E+01 -.712E+01   -.715E+01 0.823E+01 0.697E+01   0.455E+00 -.204E-01 0.135E+00   0.872E-03 -.991E-03 0.260E-04
   -.573E+01 -.407E+02 -.395E+02   0.575E+01 0.415E+02 0.401E+02   -.100E-01 -.709E+00 -.516E+00   0.979E-03 -.186E-02 0.120E-02
   0.151E+02 -.156E+02 -.167E+02   -.144E+02 0.149E+02 0.162E+02   -.610E+00 0.575E+00 0.499E+00   -.238E-03 -.355E-03 0.946E-03
   0.289E+00 -.329E+00 -.177E+02   -.314E+00 0.390E+00 0.178E+02   0.139E-01 -.736E-01 -.225E-01   0.471E-03 0.169E-03 -.640E-03
   0.273E+01 -.186E+02 0.200E+01   -.268E+01 0.188E+02 -.203E+01   -.539E-01 -.229E+00 0.212E-01   0.180E-03 -.117E-02 -.641E-03
   -.187E+02 -.188E+02 -.138E+02   0.188E+02 0.189E+02 0.134E+02   -.854E-01 -.605E-01 0.347E+00   0.834E-03 0.553E-03 0.102E-02
   0.414E+00 0.353E+00 -.884E+02   -.449E+00 -.364E+00 0.897E+02   0.280E-01 0.243E-02 -.106E+01   -.229E-03 0.842E-04 0.194E-02
   0.186E+02 0.182E+02 -.143E+02   -.187E+02 -.183E+02 0.139E+02   0.931E-01 0.356E-01 0.316E+00   -.138E-02 0.753E-03 0.122E-02
   -.349E-01 -.535E+00 -.250E+01   0.611E-01 0.587E+00 0.245E+01   -.210E-01 -.710E-01 0.518E-01   0.323E-03 0.937E-03 -.664E-03
   -.194E+02 -.795E+02 0.203E+02   0.206E+02 0.796E+02 -.214E+02   -.102E+01 -.470E-01 0.947E+00   0.252E-03 -.189E-02 -.420E-03
   0.797E+02 0.199E+02 0.195E+02   -.798E+02 -.211E+02 -.206E+02   0.411E-01 0.105E+01 0.914E+00   -.907E-03 -.989E-03 -.690E-03
   -.209E+01 0.172E+02 0.172E+01   0.196E+01 -.172E+02 -.172E+01   0.105E+00 0.558E-01 -.181E-02   -.369E-04 0.138E-02 0.291E-03
   0.128E+02 -.126E+02 0.171E+02   -.123E+02 0.120E+02 -.171E+02   -.440E+00 0.499E+00 0.545E-03   -.123E-02 -.807E-03 -.198E-02
   0.408E+00 -.886E-01 0.174E+02   -.443E+00 0.103E+00 -.177E+02   0.258E-01 -.307E-01 0.244E+00   0.230E-03 0.122E-02 -.612E-03
   0.112E+01 0.257E+00 -.261E+01   -.115E+01 -.627E+00 0.288E+01   0.214E-01 0.305E+00 -.239E+00   0.962E-03 0.924E-03 0.960E-03
   -.154E+02 0.160E+02 -.164E+02   0.147E+02 -.154E+02 0.158E+02   0.607E+00 -.567E+00 0.539E+00   0.783E-03 0.311E-03 -.876E-05
   -.660E-01 -.420E+00 -.174E+02   0.744E-01 0.402E+00 0.174E+02   -.729E-02 0.626E-02 -.235E-02   -.929E-03 -.933E-03 0.282E-03
   -.794E+02 -.194E+02 0.195E+02   0.794E+02 0.206E+02 -.206E+02   -.322E-01 -.103E+01 0.913E+00   0.948E-03 -.489E-03 -.937E-03
   0.199E+02 0.799E+02 0.202E+02   -.211E+02 -.799E+02 -.213E+02   0.105E+01 0.125E-01 0.953E+00   -.184E-03 0.173E-03 0.374E-03
   0.178E+02 -.285E+01 0.187E+01   -.180E+02 0.275E+01 -.188E+01   0.160E+00 0.840E-01 0.102E-01   -.444E-03 -.166E-02 -.406E-03
   -.149E+01 -.172E+01 -.109E+01   -.104E+00 0.127E+00 0.285E+01   0.140E+01 0.139E+01 -.153E+01   0.850E-03 -.731E-03 0.347E-03
   0.180E+00 -.222E-01 0.727E+02   -.187E+00 0.346E-01 -.718E+02   -.368E-02 -.177E-01 -.789E+00   0.385E-03 -.213E-03 0.161E-02
   0.114E+01 0.199E+01 -.123E+01   0.494E+00 -.437E+00 0.302E+01   -.142E+01 -.136E+01 -.155E+01   -.656E-03 0.121E-02 0.485E-03
   0.101E-01 -.252E+00 -.427E+01   0.107E-01 0.254E+00 0.497E+01   -.206E-01 -.195E-01 -.594E+00   0.440E-03 0.220E-03 -.456E-03
   -.209E+01 -.190E+02 -.193E+01   0.222E+01 0.192E+02 0.193E+01   -.116E+00 -.222E+00 0.370E-02   -.209E-03 -.190E-02 -.197E-04
   0.184E+02 0.208E+01 -.204E+01   -.186E+02 -.216E+01 0.206E+01   0.161E+00 0.518E-01 -.108E-01   -.314E-03 -.224E-03 -.786E-03
   -.110E+01 -.304E+00 -.231E+01   0.116E+01 0.632E+00 0.257E+01   -.553E-01 -.301E+00 -.237E+00   0.718E-03 0.181E-02 -.397E-03
   -.178E+02 0.228E+01 0.194E+01   0.180E+02 -.221E+01 -.197E+01   -.150E+00 -.723E-01 0.282E-01   0.101E-02 -.536E-03 -.422E-03
   -.131E+02 0.126E+02 0.169E+02   0.126E+02 -.121E+02 -.169E+02   0.441E+00 -.471E+00 0.512E-02   0.870E-03 0.773E-03 0.484E-03
   -.226E+00 -.760E+00 0.178E+02   0.265E+00 0.810E+00 -.182E+02   -.351E-01 -.554E-01 0.288E+00   -.349E-03 -.872E-03 0.103E-03
   -.184E+02 -.198E+01 -.223E+01   0.186E+02 0.211E+01 0.227E+01   -.147E+00 -.132E+00 -.381E-01   0.143E-02 0.241E-02 0.205E-03
   0.221E+01 0.181E+02 -.185E+01   -.233E+01 -.182E+02 0.185E+01   0.107E+00 0.908E-01 0.135E-02   -.153E-02 -.214E-03 0.670E-03
   -.842E+00 -.155E+01 -.236E+01   0.122E+01 0.164E+01 0.262E+01   -.330E+00 -.867E-01 -.225E+00   -.303E-03 -.193E-03 -.466E-03
   0.276E+00 0.605E+00 -.228E+01   -.617E+00 -.621E+00 0.254E+01   0.298E+00 -.106E-01 -.231E+00   0.849E-03 0.138E-02 -.803E-04
 -----------------------------------------------------------------------------------------------
   -.188E+00 0.118E+01 0.503E+01   -.611E-12 0.227E-12 0.569E-12   0.195E+00 -.174E+01 -.285E+01   -.555E-03 -.344E-03 0.210E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36577      0.03084     -0.01298        -0.003189      0.003986     -0.000864
      8.06109      2.72571     -0.01416        -0.007134      0.000911      0.007816
      8.06051      0.03040      2.67808        -0.002505      0.005723     -0.008873
      0.00673      0.03373      0.00139        -0.001818      0.002630      0.001738
      2.68647      2.71365     -0.01838         0.006249     -0.002261     -0.005565
      5.37803      5.40610     -0.01783         0.002104     -0.008356      0.003385
      8.05728      8.08409      0.00210        -0.007034      0.000576      0.001338
      2.68413      0.03803      2.66575         0.001752      0.000000     -0.006520
      5.43151      2.66277      2.59190        -0.000189      0.000792     -0.004413
      8.05466      5.40750      2.66555        -0.001518     -0.008840      0.001279
      5.37387      0.04551      5.35459        -0.004623      0.001757      0.009542
      8.04910      2.71938      5.35473         0.002784      0.007867      0.002323
      8.05118      0.04237      8.04501        -0.004452      0.003472      0.000631
      0.00394      5.39332     -0.01254        -0.001044     -0.003518      0.001511
      2.69734      8.08815     -0.01169         0.011291      0.002349     -0.001312
      0.01090      2.71069      2.66467        -0.003069     -0.000869     -0.000391
      2.63370      5.46079      2.59318         0.000235     -0.004252     -0.002215
      5.38037      8.08279      2.66631        -0.004378      0.003136     -0.004890
     -0.01218      0.01481      5.35298         0.006233      0.002173      0.009971
      2.58846      2.61526      5.43277        -0.004259     -0.004339      0.006255
      5.47828      5.50875      5.43481         0.009356     -0.004440      0.004343
      8.07626      8.10647      5.35396         0.009471     -0.010535      0.010579
      2.69070      0.01429      8.06009         0.006415      0.005676     -0.009190
      5.37975      2.71362      8.02086        -0.007510      0.002928      0.003230
      8.07733      5.40279      8.05990        -0.002635     -0.000234     -0.005916
      0.00372      8.08737      2.67880        -0.002576      0.000279      0.003720
      0.01615      5.40110      5.35535        -0.003075     -0.000422      0.000417
      2.69065      8.07615      5.35661        -0.005139      0.008077      0.003544
     -0.01142      2.71868      8.05853         0.000489     -0.000847     -0.007358
      2.68437      5.40692      8.02257         0.006452     -0.007270     -0.004163
      5.37278      8.10496      8.06051         0.003558      0.002408      0.001555
      0.01263      8.07928      8.04667        -0.000457     -0.005203     -0.015115
      9.39812      4.05243      4.02045        -0.000779     -0.005393     -0.000985
      1.30150      6.79418      4.04832         0.003321      0.000076     -0.002798
      1.32942      4.03039      6.72973         0.002088      0.001460      0.000241
      6.75791      6.78885      4.03509         0.000834      0.006589     -0.003174
      9.39777      9.41872      4.02094         0.002531     -0.000064     -0.005445
      1.31144      1.33550      4.03381         0.003610      0.000512     -0.002291
      6.73852      4.09519      6.73343        -0.001773      0.001037     -0.005857
      9.42275      6.74030      6.69900         0.001031     -0.007372      0.004295
      1.34989      9.39804      6.70028        -0.001606     -0.002110      0.007633
      9.39909      4.06154      9.38197        -0.007156     -0.010838     -0.000788
      1.35793      6.73253      9.35165         0.000111     -0.005570      0.000437
      1.28454      4.02266      1.27536         0.002232     -0.003464      0.002002
      4.03219      9.42355      4.02126         0.004409      0.006757      0.001323
      6.76550      1.32991      4.04514        -0.002129      0.004626      0.004153
      4.05941      6.76406      6.73551        -0.001938      0.000672     -0.001704
      6.71149      9.45900      6.69836        -0.000081     -0.005041     -0.002688
      9.37214      1.38050      6.69832        -0.002121     -0.006889     -0.003323
      4.03066      4.05330      9.26836         0.003997      0.003561      0.001996
      6.72076      6.74537      9.39357        -0.005787     -0.000703     -0.000874
      9.39782      9.42717      9.38317        -0.003235     -0.009743     -0.001219
      1.34510      1.36718      9.39217         0.001729      0.010431      0.001931
      6.78223      4.09957      1.27509        -0.001537     -0.006367      0.007956
      9.37964      6.73391      1.33916         0.005805      0.000823      0.002758
      1.35107      9.44634      1.33801         0.002163     -0.001611      0.003918
      4.00484      1.35375      6.73222         0.001950      0.004583     -0.008951
      4.03197      9.42007      9.38403        -0.002080      0.003495      0.001993
      6.70579      1.38345      9.34983         0.007811      0.001865      0.001787
      4.07130      6.81131      1.27780         0.004936     -0.003811     -0.000682
      6.71130      9.40422      1.33837        -0.000882      0.003395      0.002795
      9.41487      1.37498      1.33778         0.002355     -0.001024     -0.001217
      3.99140      1.31270      1.27529        -0.000067      0.000277      0.007422
      6.75621      1.33313      1.28272         0.001651     -0.002544     -0.000500
      9.39946      4.05335      1.34273        -0.003979     -0.001594      0.000827
      9.40040      1.37346      4.01946        -0.004227      0.000086     -0.002281
      1.34718      1.37608      1.34877         0.003633     -0.001126     -0.003261
      4.03296      4.06199      1.28868         0.000247      0.003072     -0.002823
      6.71519      6.74013      1.34985        -0.001150     -0.001959     -0.001697
      9.39673      9.42019      1.33545         0.006954     -0.007516      0.003581
      3.98169      1.49078      4.05734        -0.002206      0.002576     -0.007580
      6.60203      4.11655      4.05637        -0.003944      0.006344      0.006966
      9.39886      6.73059      4.02033        -0.002966      0.006640     -0.000131
      6.69166      1.40737      6.68891         0.001080      0.001615     -0.006619
      9.40007      4.05938      6.69982        -0.001790     -0.002389      0.002019
      9.39520      1.37600      9.38286        -0.000562     -0.006695      0.003667
      1.30487      6.78885      1.28521         0.005276     -0.003134      0.004726
      4.03175      9.42589      1.34472         0.002853      0.006299     -0.001978
      1.46327      4.00712      4.05358         0.000083      0.003383      0.000132
      4.08695      6.63069      4.05917        -0.002152      0.001740     -0.005035
      6.71057      9.42693      4.01952        -0.000553      0.008425     -0.000917
      1.31724      1.34165      6.72194        -0.000923      0.003985      0.001630
      4.03479      4.05989      6.41143        -0.005450      0.004125     -0.001674
      6.74813      6.78441      6.72474        -0.001189     -0.000509     -0.001556
      9.39767      9.42539      6.70276         0.000815     -0.001370      0.004239
      4.03521      1.37448      9.36841        -0.004793      0.001781      0.003594
      6.71225      4.05628      9.36876        -0.002190      0.000318      0.003698
      9.40247      6.74570      9.38601         0.004280     -0.008565     -0.005229
      1.35369      9.42580      4.01994        -0.004561      0.000554     -0.000399
      1.37014      6.71659      6.69095        -0.001200      0.009779     -0.001286
      4.03155      9.42276      6.70106         0.003042      0.005366     -0.001574
      1.35155      4.05935      9.36774        -0.000406     -0.002077      0.000587
      4.03067      6.73446      9.37169         0.000988      0.001973     -0.000651
      6.71674      9.42710      9.38432        -0.003038      0.002261      0.002207
      1.34746      9.41754      9.38507        -0.003152     -0.004354      0.000286
 -----------------------------------------------------------------------------------
    total drift:                                0.054995     -0.708602      0.046596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25967135 eV

  energy  without entropy=    -1021.25967135  energy(sigma->0) =    -1021.25967135

 d Force = 0.3502494E-03[ 0.104E-03, 0.596E-03]  d Energy = 0.3519164E-03-0.167E-05
 d Force = 0.1992598E+00[ 0.194E+00, 0.205E+00]  d Ewald  = 0.1992610E+00-0.120E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9759: real time      3.9777


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000352  1 .order   -0.000350   -0.000596   -0.000104
  (g-gl).g = 0.422E-03      g.g   = 0.462E-03  gl.gl    = 0.685E-03
 g(Force)  = 0.462E-03   g(Stress)= 0.000E+00 ortho     = 0.141E-04
 gamma     =   0.61672
 trial     =   1.26680
 opt step  =   1.53592  (harmonic =   1.53592) maximal distance =0.00190190
 next E    = -1021.259681   (d E  =  -0.00036)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0274: real time      0.0893
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64495.06 KBytes
  max/ min on nodes  :       4803.06       3672.62

    ORTHCH:  cpu time      0.2137: real time      0.2137
     LOOP+:  cpu time    316.8321: real time    317.2160


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2674: real time      0.2674
    SETDIJ:  cpu time      3.7201: real time      3.7221
     EDDAV:  cpu time     26.0450: real time     26.0640
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.1118: real time     30.1327

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2838702E-03  (-0.1809091E-02)
 number of electron     762.0000046 magnetization       0.0000000
 augmentation part      -16.2527060 magnetization      -0.0000701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.82851516
  -Hartree energ DENC   =    -10757.21959530
  -exchange      EXHF   =      2069.64173545
  -V(xc)+E(xc)   XCENC  =      1528.30735073
  PAW double counting   =     61011.51429649   -60403.63076877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15684837
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25938693 eV

  energy without entropy =    -1021.25938693  energy(sigma->0) =    -1021.25938693
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2951
    SETDIJ:  cpu time      3.7125: real time      3.7145
     EDDAV:  cpu time     27.5246: real time     27.5440
       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     31.5955: real time     31.6339

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.2800412E-03  (-0.1198720E-03)
 number of electron     762.0000046 magnetization       0.0000000
 augmentation part      -16.2526671 magnetization      -0.0000613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.82851516
  -Hartree energ DENC   =    -10757.22068646
  -exchange      EXHF   =      2069.64177256
  -V(xc)+E(xc)   XCENC  =      1528.30735506
  PAW double counting   =     61011.52556370   -60403.64198682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15612784
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25966697 eV

  energy without entropy =    -1021.25966697  energy(sigma->0) =    -1021.25966697
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2951
    SETDIJ:  cpu time      3.6904: real time      3.6924
     EDDAV:  cpu time     27.9239: real time     27.9444
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0807: real time      0.0808
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9755: real time     32.0147

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.1895976E-04  (-0.1167806E-04)
 number of electron     762.0000046 magnetization       0.0000000
 augmentation part      -16.2526490 magnetization      -0.0000576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.82851516
  -Hartree energ DENC   =    -10757.21990718
  -exchange      EXHF   =      2069.64181747
  -V(xc)+E(xc)   XCENC  =      1528.30737984
  PAW double counting   =     61011.52792250   -60403.64441288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15692852
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25968593 eV

  energy without entropy =    -1021.25968593  energy(sigma->0) =    -1021.25968593
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2949
    SETDIJ:  cpu time      3.6995: real time      3.7014
     EDDAV:  cpu time     27.7849: real time     27.8041
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8431: real time     31.8800

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.6445407E-07  (-0.2659495E-05)
 number of electron     762.0000046 magnetization       0.0000000
 augmentation part      -16.2526109 magnetization      -0.0000556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.82851516
  -Hartree energ DENC   =    -10757.21947346
  -exchange      EXHF   =      2069.64210926
  -V(xc)+E(xc)   XCENC  =      1528.30743780
  PAW double counting   =     61011.53170843   -60403.64834611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15756463
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25968586 eV

  energy without entropy =    -1021.25968586  energy(sigma->0) =    -1021.25968586
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2947
    SETDIJ:  cpu time      3.6992: real time      3.7011
     EDDAV:  cpu time     25.7241: real time     25.7401
       DOS:  cpu time      0.0012: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.7042: real time     29.7370

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.7816743E-07  (-0.5793666E-06)
 number of electron     762.0000046 magnetization       0.0000000
 augmentation part      -16.2526109 magnetization      -0.0000556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.82851516
  -Hartree energ DENC   =    -10757.21960777
  -exchange      EXHF   =      2069.64212574
  -V(xc)+E(xc)   XCENC  =      1528.30744190
  PAW double counting   =     61011.53261416   -60403.64944059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15726222
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25968594 eV

  energy without entropy =    -1021.25968594  energy(sigma->0) =    -1021.25968594
  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 -73.5956       2 -73.5974       3 -73.6188       4 -73.6572       5 -73.6571
       6 -73.6487       7 -73.6608       8 -73.6505       9 -69.8342      10 -73.6473
      11 -73.7385      12 -73.7377      13 -73.6833      14 -73.5954      15 -73.5930
      16 -73.6497      17 -69.8326      18 -73.6435      19 -73.6588      20 -73.5255
      21 -73.5254      22 -73.6553      23 -73.6758      24 -73.7008      25 -73.6742
      26 -73.6154      27 -73.7324      28 -73.7355      29 -73.6761      30 -73.7070
      31 -73.6741      32 -73.6796      33 -61.2875      34 -61.1768      35 -61.3252
      36 -61.3054      37 -61.3820      38 -61.3069      39 -61.3218      40 -61.2487
      41 -61.2547      42 -61.3720      43 -61.2171      44 -61.1387      45 -61.2851
      46 -61.1753      47 -61.3274      48 -61.2521      49 -61.2542      50 -61.2966
      51 -61.2681      52 -61.2195      53 -61.2668      54 -61.1382      55 -61.2259
      56 -61.2229      57 -61.3214      58 -61.3764      59 -61.2159      60 -61.1378
      61 -61.2265      62 -61.2228      63 -61.1396      64 -61.2818      65 -61.1774
      66 -61.2137      67 -61.2412      68 -61.0194      69 -61.2354      70 -61.2833
      71 -61.1532      72 -61.1487      73 -61.2104      74 -61.3311      75 -61.2506
      76 -61.2997      77 -61.2901      78 -61.1777      79 -61.1453      80 -61.1539
      81 -61.2180      82 -61.4775      83 -61.2510      84 -61.4848      85 -61.3180
      86 -61.2062      87 -61.2071      88 -61.3021      89 -61.2138      90 -61.3252
      91 -61.2516      92 -61.2155      93 -61.2094      94 -61.2955      95 -61.2994



 E-fermi :   7.9390     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9390232603

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5290      1.00000
      2     -30.3869      1.00000
      3     -30.3861      1.00000
      4     -30.3781      1.00000
      5     -30.3750      1.00000
      6     -30.3719      1.00000
      7     -30.3420      1.00000
      8     -30.3173      1.00000
      9     -30.3125      1.00000
     10     -30.3103      1.00000
     11     -30.3095      1.00000
     12     -30.3008      1.00000
     13     -30.2986      1.00000
     14     -30.2854      1.00000
     15     -30.2813      1.00000
     16     -30.2777      1.00000
     17     -30.2720      1.00000
     18     -30.2639      1.00000
     19     -30.2621      1.00000
     20     -30.2579      1.00000
     21     -30.2519      1.00000
     22     -30.2252      1.00000
     23     -30.2191      1.00000
     24     -30.2110      1.00000
     25     -30.2069      1.00000
     26     -30.1922      1.00000
     27     -30.1888      1.00000
     28     -30.1853      1.00000
     29     -30.1788      1.00000
     30     -30.1646      1.00000
     31     -28.3553      1.00000
     32     -27.9264      1.00000
     33     -16.1037      1.00000
     34     -16.0434      1.00000
     35     -16.0384      1.00000
     36     -15.7731      1.00000
     37     -15.6940      1.00000
     38     -15.6857      1.00000
     39     -15.6773      1.00000
     40     -15.4074      1.00000
     41     -15.3120      1.00000
     42     -15.2963      1.00000
     43     -15.2810      1.00000
     44     -15.2757      1.00000
     45     -15.2531      1.00000
     46     -15.2492      1.00000
     47     -15.2377      1.00000
     48     -15.2122      1.00000
     49     -15.1818      1.00000
     50     -15.1771      1.00000
     51     -15.1637      1.00000
     52     -15.1622      1.00000
     53     -15.1571      1.00000
     54     -15.1466      1.00000
     55     -15.1414      1.00000
     56     -15.1405      1.00000
     57     -15.1395      1.00000
     58     -15.1363      1.00000
     59     -15.1160      1.00000
     60     -15.1052      1.00000
     61     -15.1006      1.00000
     62     -15.0949      1.00000
     63     -15.0750      1.00000
     64     -15.0152      1.00000
     65     -15.0092      1.00000
     66     -14.9244      1.00000
     67     -14.8961      1.00000
     68     -14.8709      1.00000
     69     -14.5860      1.00000
     70     -14.4435      1.00000
     71     -14.4407      1.00000
     72     -14.4312      1.00000
     73     -14.3772      1.00000
     74     -14.3462      1.00000
     75     -14.3439      1.00000
     76     -14.3188      1.00000
     77     -14.2692      1.00000
     78     -14.2627      1.00000
     79     -14.2559      1.00000
     80     -14.2296      1.00000
     81     -13.8394      1.00000
     82     -13.2825      1.00000
     83     -13.1845      1.00000
     84     -13.1721      1.00000
     85     -13.1567      1.00000
     86     -13.1557      1.00000
     87     -13.1186      1.00000
     88     -13.1149      1.00000
     89     -12.9957      1.00000
     90     -12.7779      1.00000
     91     -12.7748      1.00000
     92     -12.7626      1.00000
     93     -12.7371      1.00000
     94     -12.7350      1.00000
     95     -12.3367      1.00000
     96     -12.0672      1.00000
     97     -12.0623      1.00000
     98     -12.0401      1.00000
     99     -12.0391      1.00000
    100     -12.0370      1.00000
    101     -12.0345      1.00000
    102     -12.0017      1.00000
    103     -11.9801      1.00000
    104     -11.9666      1.00000
    105     -11.9501      1.00000
    106     -11.8950      1.00000
    107     -11.8778      1.00000
    108     -11.7091      1.00000
    109     -11.7002      1.00000
    110     -11.6966      1.00000
    111     -11.6887      1.00000
    112     -11.6773      1.00000
    113     -11.6714      1.00000
    114     -11.6613      1.00000
    115     -11.6604      1.00000
    116     -11.6602      1.00000
    117     -11.6470      1.00000
    118     -11.6380      1.00000
    119     -11.6227      1.00000
    120     -11.6222      1.00000
    121     -11.6147      1.00000
    122     -11.6124      1.00000
    123     -11.6069      1.00000
    124     -11.6039      1.00000
    125     -11.6001      1.00000
    126     -11.5936      1.00000
    127     -11.5932      1.00000
    128     -11.5911      1.00000
    129     -11.5902      1.00000
    130     -11.5888      1.00000
    131     -11.5813      1.00000
    132     -11.5660      1.00000
    133     -11.5620      1.00000
    134     -11.3986      1.00000
    135     -11.3832      1.00000
    136     -11.3473      1.00000
    137     -11.3248      1.00000
    138     -11.0423      1.00000
    139     -11.0004      1.00000
    140     -10.9325      1.00000
    141     -10.9292      1.00000
    142     -10.6869      1.00000
    143     -10.3799      1.00000
    144     -10.0780      1.00000
    145     -10.0726      1.00000
    146     -10.0517      1.00000
    147     -10.0287      1.00000
    148     -10.0151      1.00000
    149      -9.9830      1.00000
    150      -9.9612      1.00000
    151      -9.9376      1.00000
    152      -9.9349      1.00000
    153      -9.9116      1.00000
    154      -9.8470      1.00000
    155      -9.6501      1.00000
    156      -9.6073      1.00000
    157      -9.5706      1.00000
    158      -9.5655      1.00000
    159      -9.5583      1.00000
    160      -9.5173      1.00000
    161      -9.5090      1.00000
    162      -9.4983      1.00000
    163      -9.4965      1.00000
    164      -9.4435      1.00000
    165      -9.4330      1.00000
    166      -9.4281      1.00000
    167      -9.4188      1.00000
    168      -9.3707      1.00000
    169      -9.3689      1.00000
    170      -9.3527      1.00000
    171      -9.2923      1.00000
    172      -9.2900      1.00000
    173      -9.2747      1.00000
    174      -9.2510      1.00000
    175      -9.2413      1.00000
    176      -9.2305      1.00000
    177      -9.2123      1.00000
    178      -9.1616      1.00000
    179      -9.0225      1.00000
    180      -9.0209      1.00000
    181      -9.0119      1.00000
    182      -8.8711      1.00000
    183      -8.8697      1.00000
    184      -8.7886      1.00000
    185      -8.6084      1.00000
    186      -8.4317      1.00000
    187      -8.4105      1.00000
    188      -8.4093      1.00000
    189      -7.7812      1.00000
    190      -7.6762      1.00000
    191      -7.6687      1.00000
    192       0.2617      1.00000
    193       0.2631      1.00000
    194       0.2680      1.00000
    195       0.2692      1.00000
    196       0.2757      1.00000
    197       0.2868      1.00000
    198       1.1701      1.00000
    199       1.1894      1.00000
    200       1.1932      1.00000
    201       1.2026      1.00000
    202       1.2199      1.00000
    203       1.2506      1.00000
    204       1.2528      1.00000
    205       1.2563      1.00000
    206       1.2615      1.00000
    207       1.2628      1.00000
    208       1.2897      1.00000
    209       1.3240      1.00000
    210       1.3259      1.00000
    211       1.3323      1.00000
    212       1.3436      1.00000
    213       1.3458      1.00000
    214       1.3515      1.00000
    215       1.3592      1.00000
    216       1.3741      1.00000
    217       1.3755      1.00000
    218       1.3868      1.00000
    219       1.4037      1.00000
    220       1.4254      1.00000
    221       1.4593      1.00000
    222       1.4625      1.00000
    223       1.4677      1.00000
    224       1.5885      1.00000
    225       1.5936      1.00000
    226       1.6023      1.00000
    227       1.6305      1.00000
    228       1.6323      1.00000
    229       1.6389      1.00000
    230       1.6403      1.00000
    231       1.6457      1.00000
    232       1.6748      1.00000
    233       1.6781      1.00000
    234       1.6836      1.00000
    235       1.6851      1.00000
    236       1.6951      1.00000
    237       1.6965      1.00000
    238       1.7203      1.00000
    239       1.7223      1.00000
    240       1.7263      1.00000
    241       1.7285      1.00000
    242       1.7434      1.00000
    243       1.7467      1.00000
    244       1.7930      1.00000
    245       1.8148      1.00000
    246       1.8218      1.00000
    247       1.8614      1.00000
    248       1.8719      1.00000
    249       1.8987      1.00000
    250       1.9135      1.00000
    251       1.9814      1.00000
    252       1.9868      1.00000
    253       2.0119      1.00000
    254       2.0156      1.00000
    255       2.0299      1.00000
    256       2.0401      1.00000
    257       2.0968      1.00000
    258       2.1062      1.00000
    259       2.1312      1.00000
    260       2.1511      1.00000
    261       2.1883      1.00000
    262       2.1904      1.00000
    263       2.2429      1.00000
    264       2.2513      1.00000
    265       2.2543      1.00000
    266       2.4906      1.00000
    267       2.4996      1.00000
    268       2.5073      1.00000
    269       2.5122      1.00000
    270       2.5164      1.00000
    271       2.5205      1.00000
    272       2.5418      1.00000
    273       2.5505      1.00000
    274       2.5660      1.00000
    275       2.6676      1.00000
    276       2.6881      1.00000
    277       2.6971      1.00000
    278       2.8861      1.00000
    279       2.9647      1.00000
    280       2.9742      1.00000
    281       2.9810      1.00000
    282       3.0055      1.00000
    283       3.0178      1.00000
    284       3.0359      1.00000
    285       3.0451      1.00000
    286       3.0746      1.00000
    287       3.0864      1.00000
    288       3.1173      1.00000
    289       3.1334      1.00000
    290       3.1358      1.00000
    291       3.1629      1.00000
    292       3.1847      1.00000
    293       3.1947      1.00000
    294       3.2025      1.00000
    295       3.2191      1.00000
    296       3.2380      1.00000
    297       3.2411      1.00000
    298       3.2729      1.00000
    299       3.2787      1.00000
    300       3.2833      1.00000
    301       3.3020      1.00000
    302       3.3087      1.00000
    303       3.3110      1.00000
    304       3.3253      1.00000
    305       3.3300      1.00000
    306       3.3349      1.00000
    307       3.3403      1.00000
    308       3.3634      1.00000
    309       3.3662      1.00000
    310       3.3800      1.00000
    311       3.3816      1.00000
    312       3.3898      1.00000
    313       3.4458      1.00000
    314       3.4501      1.00000
    315       3.4614      1.00000
    316       3.4622      1.00000
    317       3.4729      1.00000
    318       3.5218      1.00000
    319       3.5239      1.00000
    320       3.5338      1.00000
    321       3.5537      1.00000
    322       3.5813      1.00000
    323       3.6037      1.00000
    324       3.6142      1.00000
    325       3.6247      1.00000
    326       3.6308      1.00000
    327       3.6713      1.00000
    328       3.7151      1.00000
    329       3.7233      1.00000
    330       3.7368      1.00000
    331       3.7500      1.00000
    332       3.7915      1.00000
    333       3.7946      1.00000
    334       3.8033      1.00000
    335       3.8416      1.00000
    336       3.8465      1.00000
    337       3.8504      1.00000
    338       3.8725      1.00000
    339       3.8760      1.00000
    340       3.8809      1.00000
    341       3.8842      1.00000
    342       3.9057      1.00000
    343       3.9074      1.00000
    344       3.9079      1.00000
    345       3.9116      1.00000
    346       3.9151      1.00000
    347       3.9376      1.00000
    348       3.9467      1.00000
    349       3.9486      1.00000
    350       3.9831      1.00000
    351       4.0000      1.00000
    352       4.0056      1.00000
    353       4.0160      1.00000
    354       4.0961      1.00000
    355       4.1052      1.00000
    356       4.1102      1.00000
    357       4.3193      1.00000
    358       4.3626      1.00000
    359       4.3940      1.00000
    360       4.4053      1.00000
    361       4.4065      1.00000
    362       4.4205      1.00000
    363       4.4421      1.00000
    364       4.4508      1.00000
    365       4.4640      1.00000
    366       4.4678      1.00000
    367       4.4698      1.00000
    368       4.4841      1.00000
    369       4.6434      1.00000
    370       4.6451      1.00000
    371       4.6524      1.00000
    372       4.7083      1.00000
    373       4.7269      1.00000
    374       4.7289      1.00000
    375       4.7300      1.00000
    376       4.7426      1.00000
    377       4.7627      1.00000
    378       4.7758      1.00000
    379       4.7809      1.00000
    380       4.7900      1.00000
    381       7.7066      1.00000
    382       8.4645      0.00000
    383       8.4672      0.00000
    384       8.4822      0.00000
    385       8.4944      0.00000
    386       8.5514      0.00000
    387       8.5652      0.00000
    388       8.5654      0.00000
    389       8.5711      0.00000
    390       8.5716      0.00000
    391       8.5881      0.00000
    392       8.6217      0.00000
    393       8.6298      0.00000
    394       8.6392      0.00000
    395       8.6427      0.00000
    396       8.6430      0.00000
    397       8.6489      0.00000
    398       8.6526      0.00000
    399       8.6535      0.00000
    400       8.6544      0.00000
    401       8.6560      0.00000
    402       8.6593      0.00000
    403       8.6743      0.00000
    404       8.6783      0.00000
    405       8.6804      0.00000
    406       8.6834      0.00000
    407       8.6967      0.00000
    408       8.7028      0.00000
    409       8.7125      0.00000
    410       8.7149      0.00000
    411       8.7380      0.00000
    412       8.7445      0.00000
    413       8.7561      0.00000
    414       8.7629      0.00000
    415       8.7694      0.00000
    416       8.7702      0.00000
    417       8.7715      0.00000
    418       8.7745      0.00000
    419       8.7766      0.00000
    420       8.7770      0.00000
    421       8.7805      0.00000
    422       8.7838      0.00000
    423       8.7849      0.00000
    424       8.7865      0.00000
    425       8.7887      0.00000
    426       8.7894      0.00000
    427       8.7918      0.00000
    428       8.7921      0.00000
    429       8.7954      0.00000
    430       8.8024      0.00000
    431       8.8086      0.00000
    432       8.8134      0.00000
    433       8.8198      0.00000
    434       8.8213      0.00000
    435       8.8248      0.00000
    436       8.8309      0.00000
    437       8.8388      0.00000
    438       8.8444      0.00000
    439       8.8551      0.00000
    440       8.8564      0.00000
    441       8.8656      0.00000
    442       8.8665      0.00000
    443       8.8733      0.00000
    444       8.8791      0.00000
    445       8.8804      0.00000
    446       8.8861      0.00000
    447       8.8866      0.00000
    448       8.8874      0.00000
    449       8.8957      0.00000
    450       8.9021      0.00000
    451       8.9039      0.00000
    452       8.9289      0.00000
    453       8.9366      0.00000
    454       8.9502      0.00000
    455       8.9519      0.00000
    456       8.9621      0.00000
    457       8.9637      0.00000
    458       8.9663      0.00000
    459       8.9720      0.00000
    460       8.9741      0.00000
    461       8.9776      0.00000
    462       8.9792      0.00000
    463       8.9821      0.00000
    464       8.9849      0.00000
 Fermi energy:         7.9390232603

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5290      1.00000
      2     -30.3868      1.00000
      3     -30.3860      1.00000
      4     -30.3781      1.00000
      5     -30.3750      1.00000
      6     -30.3718      1.00000
      7     -30.3419      1.00000
      8     -30.3172      1.00000
      9     -30.3126      1.00000
     10     -30.3103      1.00000
     11     -30.3094      1.00000
     12     -30.3008      1.00000
     13     -30.2986      1.00000
     14     -30.2854      1.00000
     15     -30.2812      1.00000
     16     -30.2777      1.00000
     17     -30.2715      1.00000
     18     -30.2638      1.00000
     19     -30.2626      1.00000
     20     -30.2580      1.00000
     21     -30.2519      1.00000
     22     -30.2253      1.00000
     23     -30.2191      1.00000
     24     -30.2110      1.00000
     25     -30.2069      1.00000
     26     -30.1918      1.00000
     27     -30.1888      1.00000
     28     -30.1852      1.00000
     29     -30.1792      1.00000
     30     -30.1647      1.00000
     31     -28.3549      1.00000
     32     -27.9269      1.00000
     33     -16.1037      1.00000
     34     -16.0434      1.00000
     35     -16.0384      1.00000
     36     -15.7731      1.00000
     37     -15.6939      1.00000
     38     -15.6858      1.00000
     39     -15.6774      1.00000
     40     -15.4074      1.00000
     41     -15.3121      1.00000
     42     -15.2962      1.00000
     43     -15.2810      1.00000
     44     -15.2759      1.00000
     45     -15.2529      1.00000
     46     -15.2494      1.00000
     47     -15.2377      1.00000
     48     -15.2121      1.00000
     49     -15.1818      1.00000
     50     -15.1770      1.00000
     51     -15.1638      1.00000
     52     -15.1622      1.00000
     53     -15.1571      1.00000
     54     -15.1466      1.00000
     55     -15.1415      1.00000
     56     -15.1405      1.00000
     57     -15.1395      1.00000
     58     -15.1363      1.00000
     59     -15.1160      1.00000
     60     -15.1051      1.00000
     61     -15.1004      1.00000
     62     -15.0949      1.00000
     63     -15.0750      1.00000
     64     -15.0152      1.00000
     65     -15.0091      1.00000
     66     -14.9242      1.00000
     67     -14.8963      1.00000
     68     -14.8709      1.00000
     69     -14.5860      1.00000
     70     -14.4436      1.00000
     71     -14.4406      1.00000
     72     -14.4312      1.00000
     73     -14.3773      1.00000
     74     -14.3462      1.00000
     75     -14.3439      1.00000
     76     -14.3187      1.00000
     77     -14.2686      1.00000
     78     -14.2629      1.00000
     79     -14.2566      1.00000
     80     -14.2294      1.00000
     81     -13.8395      1.00000
     82     -13.2825      1.00000
     83     -13.1845      1.00000
     84     -13.1721      1.00000
     85     -13.1566      1.00000
     86     -13.1558      1.00000
     87     -13.1186      1.00000
     88     -13.1149      1.00000
     89     -12.9957      1.00000
     90     -12.7779      1.00000
     91     -12.7745      1.00000
     92     -12.7629      1.00000
     93     -12.7371      1.00000
     94     -12.7350      1.00000
     95     -12.3367      1.00000
     96     -12.0672      1.00000
     97     -12.0623      1.00000
     98     -12.0404      1.00000
     99     -12.0394      1.00000
    100     -12.0362      1.00000
    101     -12.0347      1.00000
    102     -12.0016      1.00000
    103     -11.9802      1.00000
    104     -11.9667      1.00000
    105     -11.9500      1.00000
    106     -11.8949      1.00000
    107     -11.8779      1.00000
    108     -11.7091      1.00000
    109     -11.7002      1.00000
    110     -11.6967      1.00000
    111     -11.6886      1.00000
    112     -11.6772      1.00000
    113     -11.6714      1.00000
    114     -11.6618      1.00000
    115     -11.6602      1.00000
    116     -11.6599      1.00000
    117     -11.6469      1.00000
    118     -11.6379      1.00000
    119     -11.6228      1.00000
    120     -11.6222      1.00000
    121     -11.6147      1.00000
    122     -11.6124      1.00000
    123     -11.6069      1.00000
    124     -11.6039      1.00000
    125     -11.6000      1.00000
    126     -11.5935      1.00000
    127     -11.5931      1.00000
    128     -11.5912      1.00000
    129     -11.5905      1.00000
    130     -11.5887      1.00000
    131     -11.5813      1.00000
    132     -11.5661      1.00000
    133     -11.5620      1.00000
    134     -11.3986      1.00000
    135     -11.3834      1.00000
    136     -11.3478      1.00000
    137     -11.3241      1.00000
    138     -11.0422      1.00000
    139     -10.9999      1.00000
    140     -10.9322      1.00000
    141     -10.9295      1.00000
    142     -10.6864      1.00000
    143     -10.3810      1.00000
    144     -10.0780      1.00000
    145     -10.0726      1.00000
    146     -10.0516      1.00000
    147     -10.0287      1.00000
    148     -10.0155      1.00000
    149      -9.9832      1.00000
    150      -9.9627      1.00000
    151      -9.9367      1.00000
    152      -9.9357      1.00000
    153      -9.9100      1.00000
    154      -9.8474      1.00000
    155      -9.6496      1.00000
    156      -9.6073      1.00000
    157      -9.5706      1.00000
    158      -9.5656      1.00000
    159      -9.5580      1.00000
    160      -9.5174      1.00000
    161      -9.5090      1.00000
    162      -9.4982      1.00000
    163      -9.4966      1.00000
    164      -9.4441      1.00000
    165      -9.4327      1.00000
    166      -9.4282      1.00000
    167      -9.4187      1.00000
    168      -9.3707      1.00000
    169      -9.3688      1.00000
    170      -9.3527      1.00000
    171      -9.2938      1.00000
    172      -9.2889      1.00000
    173      -9.2748      1.00000
    174      -9.2521      1.00000
    175      -9.2415      1.00000
    176      -9.2288      1.00000
    177      -9.2126      1.00000
    178      -9.1616      1.00000
    179      -9.0234      1.00000
    180      -9.0175      1.00000
    181      -9.0130      1.00000
    182      -8.8749      1.00000
    183      -8.8691      1.00000
    184      -8.7854      1.00000
    185      -8.6091      1.00000
    186      -8.4313      1.00000
    187      -8.4107      1.00000
    188      -8.4092      1.00000
    189      -7.7813      1.00000
    190      -7.6763      1.00000
    191      -7.6688      1.00000
    192       0.2618      1.00000
    193       0.2630      1.00000
    194       0.2680      1.00000
    195       0.2694      1.00000
    196       0.2757      1.00000
    197       0.2868      1.00000
    198       1.1701      1.00000
    199       1.1899      1.00000
    200       1.1928      1.00000
    201       1.2027      1.00000
    202       1.2197      1.00000
    203       1.2507      1.00000
    204       1.2528      1.00000
    205       1.2563      1.00000
    206       1.2613      1.00000
    207       1.2627      1.00000
    208       1.2897      1.00000
    209       1.3240      1.00000
    210       1.3259      1.00000
    211       1.3323      1.00000
    212       1.3436      1.00000
    213       1.3457      1.00000
    214       1.3516      1.00000
    215       1.3593      1.00000
    216       1.3741      1.00000
    217       1.3755      1.00000
    218       1.3868      1.00000
    219       1.4035      1.00000
    220       1.4255      1.00000
    221       1.4593      1.00000
    222       1.4630      1.00000
    223       1.4672      1.00000
    224       1.5885      1.00000
    225       1.5936      1.00000
    226       1.6024      1.00000
    227       1.6301      1.00000
    228       1.6326      1.00000
    229       1.6386      1.00000
    230       1.6406      1.00000
    231       1.6456      1.00000
    232       1.6748      1.00000
    233       1.6782      1.00000
    234       1.6836      1.00000
    235       1.6852      1.00000
    236       1.6952      1.00000
    237       1.6964      1.00000
    238       1.7202      1.00000
    239       1.7223      1.00000
    240       1.7263      1.00000
    241       1.7285      1.00000
    242       1.7435      1.00000
    243       1.7467      1.00000
    244       1.7930      1.00000
    245       1.8148      1.00000
    246       1.8217      1.00000
    247       1.8613      1.00000
    248       1.8721      1.00000
    249       1.8987      1.00000
    250       1.9135      1.00000
    251       1.9814      1.00000
    252       1.9868      1.00000
    253       2.0119      1.00000
    254       2.0156      1.00000
    255       2.0299      1.00000
    256       2.0401      1.00000
    257       2.0966      1.00000
    258       2.1061      1.00000
    259       2.1312      1.00000
    260       2.1513      1.00000
    261       2.1883      1.00000
    262       2.1905      1.00000
    263       2.2427      1.00000
    264       2.2513      1.00000
    265       2.2543      1.00000
    266       2.4906      1.00000
    267       2.4996      1.00000
    268       2.5073      1.00000
    269       2.5120      1.00000
    270       2.5165      1.00000
    271       2.5206      1.00000
    272       2.5418      1.00000
    273       2.5505      1.00000
    274       2.5660      1.00000
    275       2.6675      1.00000
    276       2.6876      1.00000
    277       2.6976      1.00000
    278       2.8861      1.00000
    279       2.9647      1.00000
    280       2.9742      1.00000
    281       2.9810      1.00000
    282       3.0055      1.00000
    283       3.0179      1.00000
    284       3.0358      1.00000
    285       3.0451      1.00000
    286       3.0746      1.00000
    287       3.0864      1.00000
    288       3.1167      1.00000
    289       3.1341      1.00000
    290       3.1358      1.00000
    291       3.1628      1.00000
    292       3.1846      1.00000
    293       3.1949      1.00000
    294       3.2026      1.00000
    295       3.2190      1.00000
    296       3.2385      1.00000
    297       3.2405      1.00000
    298       3.2729      1.00000
    299       3.2787      1.00000
    300       3.2833      1.00000
    301       3.3021      1.00000
    302       3.3086      1.00000
    303       3.3113      1.00000
    304       3.3254      1.00000
    305       3.3297      1.00000
    306       3.3347      1.00000
    307       3.3405      1.00000
    308       3.3633      1.00000
    309       3.3661      1.00000
    310       3.3801      1.00000
    311       3.3817      1.00000
    312       3.3897      1.00000
    313       3.4458      1.00000
    314       3.4501      1.00000
    315       3.4613      1.00000
    316       3.4622      1.00000
    317       3.4730      1.00000
    318       3.5219      1.00000
    319       3.5241      1.00000
    320       3.5339      1.00000
    321       3.5537      1.00000
    322       3.5813      1.00000
    323       3.6042      1.00000
    324       3.6142      1.00000
    325       3.6242      1.00000
    326       3.6308      1.00000
    327       3.6713      1.00000
    328       3.7152      1.00000
    329       3.7243      1.00000
    330       3.7359      1.00000
    331       3.7500      1.00000
    332       3.7917      1.00000
    333       3.7944      1.00000
    334       3.8032      1.00000
    335       3.8414      1.00000
    336       3.8474      1.00000
    337       3.8497      1.00000
    338       3.8722      1.00000
    339       3.8765      1.00000
    340       3.8807      1.00000
    341       3.8841      1.00000
    342       3.9056      1.00000
    343       3.9076      1.00000
    344       3.9081      1.00000
    345       3.9114      1.00000
    346       3.9148      1.00000
    347       3.9375      1.00000
    348       3.9467      1.00000
    349       3.9486      1.00000
    350       3.9832      1.00000
    351       4.0001      1.00000
    352       4.0056      1.00000
    353       4.0160      1.00000
    354       4.0961      1.00000
    355       4.1051      1.00000
    356       4.1103      1.00000
    357       4.3193      1.00000
    358       4.3625      1.00000
    359       4.3939      1.00000
    360       4.4051      1.00000
    361       4.4067      1.00000
    362       4.4205      1.00000
    363       4.4421      1.00000
    364       4.4504      1.00000
    365       4.4642      1.00000
    366       4.4682      1.00000
    367       4.4696      1.00000
    368       4.4841      1.00000
    369       4.6435      1.00000
    370       4.6452      1.00000
    371       4.6521      1.00000
    372       4.7084      1.00000
    373       4.7274      1.00000
    374       4.7287      1.00000
    375       4.7297      1.00000
    376       4.7428      1.00000
    377       4.7625      1.00000
    378       4.7767      1.00000
    379       4.7799      1.00000
    380       4.7901      1.00000
    381       7.7066      1.00000
    382       8.4646      0.00000
    383       8.4672      0.00000
    384       8.4823      0.00000
    385       8.4943      0.00000
    386       8.5515      0.00000
    387       8.5653      0.00000
    388       8.5657      0.00000
    389       8.5709      0.00000
    390       8.5716      0.00000
    391       8.5881      0.00000
    392       8.6217      0.00000
    393       8.6299      0.00000
    394       8.6394      0.00000
    395       8.6427      0.00000
    396       8.6431      0.00000
    397       8.6490      0.00000
    398       8.6528      0.00000
    399       8.6534      0.00000
    400       8.6547      0.00000
    401       8.6554      0.00000
    402       8.6593      0.00000
    403       8.6752      0.00000
    404       8.6773      0.00000
    405       8.6804      0.00000
    406       8.6836      0.00000
    407       8.6965      0.00000
    408       8.7032      0.00000
    409       8.7122      0.00000
    410       8.7153      0.00000
    411       8.7380      0.00000
    412       8.7446      0.00000
    413       8.7564      0.00000
    414       8.7631      0.00000
    415       8.7693      0.00000
    416       8.7703      0.00000
    417       8.7717      0.00000
    418       8.7742      0.00000
    419       8.7766      0.00000
    420       8.7770      0.00000
    421       8.7806      0.00000
    422       8.7837      0.00000
    423       8.7850      0.00000
    424       8.7864      0.00000
    425       8.7887      0.00000
    426       8.7895      0.00000
    427       8.7920      0.00000
    428       8.7922      0.00000
    429       8.7954      0.00000
    430       8.8024      0.00000
    431       8.8086      0.00000
    432       8.8134      0.00000
    433       8.8197      0.00000
    434       8.8216      0.00000
    435       8.8249      0.00000
    436       8.8310      0.00000
    437       8.8389      0.00000
    438       8.8444      0.00000
    439       8.8552      0.00000
    440       8.8564      0.00000
    441       8.8655      0.00000
    442       8.8662      0.00000
    443       8.8733      0.00000
    444       8.8791      0.00000
    445       8.8805      0.00000
    446       8.8861      0.00000
    447       8.8865      0.00000
    448       8.8874      0.00000
    449       8.8957      0.00000
    450       8.9022      0.00000
    451       8.9039      0.00000
    452       8.9289      0.00000
    453       8.9368      0.00000
    454       8.9502      0.00000
    455       8.9517      0.00000
    456       8.9620      0.00000
    457       8.9637      0.00000
    458       8.9664      0.00000
    459       8.9721      0.00000
    460       8.9743      0.00000
    461       8.9771      0.00000
    462       8.9795      0.00000
    463       8.9822      0.00000
    464       8.9856      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
 21.749 -16.323  -0.009  -0.010   0.011   0.006   0.006  -0.007
-16.323   8.070   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.583   0.004  -0.002  -5.312  -0.003   0.002
 -0.010   0.005   0.004  10.583  -0.001  -0.003  -5.313   0.002
  0.011  -0.005  -0.002  -0.001  10.584   0.002   0.002  -5.315
  0.006  -0.003  -5.312  -0.003   0.002  14.045   0.002  -0.002
  0.006  -0.004  -0.003  -5.313   0.002   0.002  14.045  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.001   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.002   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000  -0.000  -0.003   0.006   0.003   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.006   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002   0.000  -0.002   0.002   0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -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
 21.745 -16.319  -0.009  -0.010   0.011   0.006   0.006  -0.007
-16.319   8.067   0.005   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.005  10.580   0.003  -0.001  -5.310  -0.002   0.002
 -0.010   0.005   0.003  10.580  -0.001  -0.002  -5.311   0.002
  0.011  -0.005  -0.001  -0.001  10.580   0.002   0.002  -5.312
  0.006  -0.003  -5.310  -0.002   0.002  14.043   0.002  -0.002
  0.006  -0.004  -0.002  -5.311   0.002   0.002  14.043  -0.002
 -0.007   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.001   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000   0.006   0.004   0.000  -0.003
 -0.004   0.001   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.003   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.006   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.003
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.000   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -0.000
 -0.000   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.007  -0.008   0.010   0.002   0.003  -0.003  -0.010   0.025  -0.002  -0.008   0.006  -0.001   0.005  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.000   0.000   0.005  -0.002   0.002  -0.000  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060  -0.000  -0.000  -0.082   0.000  -0.000  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000  -0.000   2.061   0.000   0.000  -0.083  -0.007  -0.000  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.003  -0.000  -0.082   0.000   0.000   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.004  -0.001   0.001   0.000   0.000
  0.000  -0.010   0.005  -0.000  -0.007  -0.003   0.000   0.003   0.768  -0.005   0.003   0.032  -0.002   0.151  -0.001   0.001
  0.000   0.025  -0.002  -0.003  -0.000   0.002   0.002   0.000  -0.005   0.763  -0.006  -0.008   0.006  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.003  -0.006   0.265  -0.001  -0.002   0.001  -0.001   0.047
  0.000  -0.008  -0.000   0.006  -0.008   0.000  -0.003   0.004   0.032  -0.008  -0.001   0.769  -0.003   0.007  -0.001  -0.000
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.151  -0.001   0.001   0.007  -0.000   0.031  -0.000   0.000
  0.001   0.005   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.001   0.001  -0.000   0.031  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001   0.047  -0.000  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.007  -0.001  -0.000   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.069   0.262   0.016  -0.008  -0.165  -0.013   0.004   0.042  -0.054   0.024  -0.003  -0.039   0.008  -0.011   0.004
  0.001  -0.004  -0.002  -0.004   0.024   0.002   0.004  -0.029  -0.089   0.097  -0.001  -0.084  -0.003  -0.018   0.020  -0.000
 -0.003  -0.010   0.186  -0.009   0.003  -0.123  -0.003   0.000   0.026  -0.001  -0.013  -0.003  -0.006   0.005   0.001  -0.002
 -0.001   0.063  -0.010  -0.318   0.002   0.015   0.204  -0.002   0.001   0.041  -0.025  -0.047   0.030   0.000   0.007  -0.004
 -0.000   0.039   0.003  -0.009   0.183   0.000   0.003  -0.124  -0.008  -0.002   0.031  -0.013   0.004  -0.001  -0.000   0.006
  0.006  -0.039   0.014   0.015  -0.008  -0.004  -0.005   0.003  -0.002  -0.030   0.006   0.011  -0.033  -0.001  -0.007   0.001
 -0.001  -0.041   0.007  -0.002  -0.233  -0.003   0.000   0.158   0.013  -0.001   0.007   0.009   0.023   0.003  -0.000   0.001
 -0.004   0.078  -0.329  -0.021   0.011   0.188   0.015  -0.005  -0.049   0.061  -0.027   0.002   0.045  -0.009   0.012  -0.005
 -0.001   0.004   0.004   0.007  -0.033  -0.003  -0.005   0.032   0.099  -0.108   0.002   0.094   0.002   0.020  -0.022   0.000
  0.003   0.014  -0.236   0.009  -0.002   0.140   0.003  -0.000  -0.031   0.002   0.014   0.003   0.006  -0.005  -0.001   0.002
  0.002  -0.072   0.015   0.402  -0.004  -0.016  -0.233   0.002  -0.000  -0.048   0.029   0.054  -0.035  -0.000  -0.008   0.005
  0.001  -0.045  -0.002   0.011  -0.233  -0.001  -0.004   0.141   0.011   0.002  -0.034   0.015  -0.005   0.001   0.000  -0.006
 -0.006   0.042  -0.017  -0.017   0.009   0.005   0.005  -0.003   0.002   0.033  -0.007  -0.012   0.038   0.001   0.007  -0.001
  0.000   0.047  -0.008   0.001   0.297   0.003   0.000  -0.180  -0.016   0.001  -0.008  -0.012  -0.024  -0.003   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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -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   0.001  -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   0.947   0.786   9.612
    2        2.032   5.847   0.947   0.786   9.612
    3        2.032   5.847   0.945   0.784   9.608
    4        2.031   5.846   0.942   0.780   9.600
    5        2.030   5.845   0.934   0.776   9.584
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.942   0.780   9.599
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.737   1.177   9.801
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.929   0.773   9.576
   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   0.948   0.786   9.613
   15        2.032   5.847   0.948   0.786   9.614
   16        2.031   5.845   0.938   0.779   9.592
   17        2.073   5.814   0.737   1.178   9.801
   18        2.031   5.845   0.939   0.779   9.595
   19        2.032   5.847   0.951   0.785   9.615
   20        2.042   5.840   1.024   0.813   9.718
   21        2.042   5.840   1.024   0.813   9.719
   22        2.032   5.847   0.952   0.785   9.617
   23        2.032   5.847   0.948   0.783   9.611
   24        2.031   5.844   0.939   0.780   9.594
   25        2.032   5.847   0.949   0.784   9.611
   26        2.032   5.847   0.946   0.785   9.610
   27        2.030   5.844   0.930   0.774   9.577
   28        2.030   5.844   0.930   0.774   9.577
   29        2.032   5.847   0.949   0.783   9.611
   30        2.031   5.844   0.939   0.780   9.594
   31        2.032   5.847   0.949   0.784   9.612
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.577   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.086
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.080
   41        1.576   3.504   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.513   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.087
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.082
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.084
   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   3.515   0.000   0.000   5.093
   59        1.576   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.092
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.506   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.506   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.579   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   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   5.081
   90        1.577   3.508   0.000   0.000   5.086
   91        1.577   3.503   0.000   0.000   5.080
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.086
--------------------------------------------------
tot        164.446 407.951  29.885  25.841 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.010   0.011
    3       -0.000  -0.000   0.001   0.010   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.884   0.892
   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  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.884  -0.892
   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   0.000
   21        0.000   0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000  -0.000  -0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.011
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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      0.0747: real time      0.0747
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     55.0236: real time     55.0560
    FORNL :  cpu time      0.6474: real time      0.6479
    STRESS:  cpu time      1.9535: real time      1.9548
    FORCOR:  cpu time      0.2710: real time      0.2710
    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  -18354.25453-18356.36842-18363.60631    13.37500    -0.13473     5.07287
  Hartree  3586.56139  3585.32409  3585.33463    -2.79155    -0.05144     2.14282
  E(xc)   -2770.20380 -2770.20735 -2770.22328     0.13727    -0.00020     0.01115
  Local   -1465.85971 -1462.55608 -1454.67987    -8.62519     0.22340    -7.15657
  n-local   724.68421   724.88384   724.84283    -1.63091    -0.08585    -0.20262
  augment  -572.51836  -572.51352  -572.90239    -1.58067    -0.00368    -0.02050
  Kinetic 15511.39258 15511.40489 15510.41502     1.51579    -0.00226     0.17388
  Fock     -982.54308  -982.53607  -981.60878     1.77871    -0.02766    -0.10816
  -------------------------------------------------------------------------------------
  Total      37.43079    37.60348    37.74394     2.17845    -0.08242    -0.08712
  in kB      48.52608    48.74996    48.93207     2.82419    -0.10685    -0.11295
  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
 -----------------------------------------------------------------------------------------------
   -.572E+00 -.190E+02 -.176E+02   0.147E+00 0.194E+02 0.180E+02   0.324E+00 -.288E+00 -.300E+00   -.143E-02 0.344E-03 -.445E-03
   0.192E+02 0.108E+01 -.172E+02   -.196E+02 -.621E+00 0.176E+02   0.256E+00 -.352E+00 -.311E+00   -.663E-03 0.929E-03 -.896E-03
   0.194E+02 -.195E+02 -.158E+01   -.197E+02 0.198E+02 0.185E+01   0.225E+00 -.262E+00 -.213E+00   -.131E-03 -.372E-03 -.168E-03
   -.434E+01 -.539E+01 -.297E+01   0.435E+01 0.540E+01 0.319E+01   -.938E-02 -.505E-02 -.163E+00   0.234E-02 0.773E-03 -.151E-02
   -.383E+02 -.386E+02 -.413E+02   0.382E+02 0.384E+02 0.417E+02   0.132E+00 0.140E+00 -.360E+00   0.452E-03 -.102E-03 -.986E-03
   0.392E+02 0.398E+02 -.409E+02   -.390E+02 -.396E+02 0.414E+02   -.158E+00 -.185E+00 -.359E+00   -.112E-02 0.125E-03 -.671E-03
   0.502E+01 0.492E+01 -.301E+01   -.503E+01 -.490E+01 0.321E+01   0.267E-02 -.236E-01 -.157E+00   0.673E-03 0.150E-02 -.563E-03
   -.431E+02 -.435E+02 -.396E+02   0.427E+02 0.432E+02 0.387E+02   0.256E+00 0.181E+00 0.707E+00   0.699E-03 -.130E-02 -.784E-03
   0.115E+03 -.115E+03 -.115E+03   -.115E+03 0.115E+03 0.115E+03   -.204E+00 0.207E+00 0.303E+00   -.978E-03 -.129E-02 -.555E-03
   0.429E+02 0.434E+02 -.401E+02   -.427E+02 -.430E+02 0.391E+02   -.163E+00 -.281E+00 0.719E+00   -.182E-02 0.534E-03 0.155E-02
   0.377E+02 -.458E+02 0.390E+02   -.370E+02 0.455E+02 -.388E+02   -.547E+00 0.236E+00 -.749E-01   -.770E-03 -.204E-02 0.141E-02
   0.461E+02 -.375E+02 0.393E+02   -.457E+02 0.368E+02 -.392E+02   -.243E+00 0.541E+00 -.825E-01   -.181E-02 0.146E-02 0.561E-04
   0.582E+01 -.580E+01 0.723E+01   -.583E+01 0.580E+01 -.702E+01   0.691E-02 0.285E-03 -.161E+00   -.623E-03 0.812E-03 -.167E-02
   -.194E+02 0.266E+00 -.174E+02   0.198E+02 -.703E+00 0.178E+02   -.247E+00 0.325E+00 -.310E+00   0.206E-02 0.130E-02 0.759E-04
   -.458E-01 0.194E+02 -.172E+02   0.471E+00 -.197E+02 0.176E+02   -.316E+00 0.247E+00 -.311E+00   0.103E-02 0.254E-03 -.415E-03
   -.430E+02 -.417E+02 -.397E+02   0.428E+02 0.415E+02 0.388E+02   0.170E+00 0.201E+00 0.713E+00   0.409E-03 -.154E-02 -.707E-03
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.115E+03   0.215E+00 -.193E+00 0.306E+00   -.427E-03 -.354E-03 0.131E-02
   0.421E+02 0.433E+02 -.392E+02   -.418E+02 -.431E+02 0.383E+02   -.233E+00 -.177E+00 0.706E+00   -.110E-02 -.325E-03 0.166E-02
   -.121E+02 -.121E+02 -.627E+00   0.120E+02 0.121E+02 0.997E-01   0.519E-01 0.281E-01 0.415E+00   0.139E-03 0.804E-03 0.140E-03
   -.118E+03 -.118E+03 0.113E+03   0.117E+03 0.117E+03 -.112E+03   0.109E+01 0.108E+01 -.843E+00   -.661E-03 -.307E-02 0.231E-02
   0.117E+03 0.119E+03 0.113E+03   -.116E+03 -.117E+03 -.112E+03   -.106E+01 -.107E+01 -.832E+00   -.120E-02 -.613E-03 0.129E-02
   0.114E+02 0.123E+02 -.657E+00   -.113E+02 -.123E+02 0.134E+00   -.362E-01 -.635E-01 0.409E+00   0.361E-04 -.382E-03 0.405E-03
   -.292E+01 -.128E+02 0.145E+02   0.332E+01 0.127E+02 -.143E+02   -.301E+00 0.308E-01 -.142E+00   0.513E-03 -.411E-03 -.272E-03
   0.415E+02 -.414E+02 0.469E+02   -.407E+02 0.407E+02 -.460E+02   -.576E+00 0.567E+00 -.724E+00   -.102E-02 -.429E-05 -.298E-04
   0.127E+02 0.295E+01 0.143E+02   -.126E+02 -.337E+01 -.141E+02   -.618E-01 0.319E+00 -.133E+00   -.314E-03 0.157E-02 0.168E-03
   -.188E+02 0.193E+02 -.232E+01   0.191E+02 -.196E+02 0.258E+01   -.241E+00 0.218E+00 -.198E+00   0.233E-03 0.499E-03 0.189E-02
   -.457E+02 0.382E+02 0.395E+02   0.454E+02 -.375E+02 -.393E+02   0.245E+00 -.576E+00 -.945E-01   -.681E-03 0.597E-04 0.219E-02
   -.370E+02 0.457E+02 0.384E+02   0.363E+02 -.454E+02 -.383E+02   0.530E+00 -.248E+00 -.604E-01   -.225E-05 -.268E-03 0.246E-02
   -.134E+02 -.211E+01 0.140E+02   0.133E+02 0.253E+01 -.138E+02   0.833E-01 -.328E+00 -.132E+00   0.947E-03 0.693E-03 -.255E-03
   -.417E+02 0.422E+02 0.470E+02   0.410E+02 -.415E+02 -.461E+02   0.587E+00 -.617E+00 -.728E+00   -.282E-04 -.874E-04 0.775E-03
   0.225E+01 0.129E+02 0.138E+02   -.266E+01 -.128E+02 -.136E+02   0.321E+00 -.847E-01 -.129E+00   -.113E-02 0.540E-04 -.283E-03
   -.528E+01 0.612E+01 0.778E+01   0.530E+01 -.611E+01 -.759E+01   -.161E-01 -.158E-01 -.166E+00   0.595E-03 0.182E-02 -.106E-02
   -.108E+00 -.531E+00 0.363E+01   0.141E+00 0.613E+00 -.381E+01   -.318E-01 -.959E-01 0.149E+00   -.216E-02 -.312E-03 -.139E-02
   -.397E+02 0.401E+02 0.890E+01   0.404E+02 -.409E+02 -.916E+01   -.631E+00 0.664E+00 0.218E+00   0.168E-02 0.147E-02 -.130E-02
   -.283E+02 -.105E+02 0.270E+02   0.282E+02 0.114E+02 -.271E+02   0.475E-01 -.768E+00 0.107E+00   0.846E-03 -.194E-02 0.253E-02
   0.269E+02 0.280E+02 0.147E+02   -.268E+02 -.280E+02 -.159E+02   -.610E-01 -.566E-02 0.105E+01   0.932E-03 -.896E-04 0.186E-03
   -.156E+00 -.575E+00 0.595E+01   0.178E+00 0.645E+00 -.651E+01   -.221E-01 -.811E-01 0.482E+00   0.315E-03 -.256E-03 -.225E-02
   -.269E+02 -.275E+02 0.141E+02   0.268E+02 0.275E+02 -.152E+02   0.970E-01 0.453E-01 0.985E+00   -.132E-03 -.955E-03 0.275E-03
   0.281E+02 0.113E+02 0.275E+02   -.281E+02 -.123E+02 -.276E+02   -.949E-02 0.802E+00 0.130E+00   -.248E-03 -.171E-03 -.237E-02
   0.142E+01 0.748E+01 0.805E+01   -.185E+01 -.745E+01 -.819E+01   0.366E+00 -.445E-01 0.132E+00   -.617E-03 0.194E-02 0.253E-03
   -.769E+01 -.167E+01 0.799E+01   0.766E+01 0.213E+01 -.810E+01   0.222E-01 -.422E+00 0.116E+00   0.979E-03 -.206E-02 0.424E-03
   0.191E+00 0.371E+00 -.228E+01   -.190E+00 -.391E+00 0.254E+01   -.119E-01 -.714E-02 -.232E+00   0.800E-03 0.215E-02 -.215E-02
   -.826E+01 0.826E+01 -.699E+01   0.822E+01 -.820E+01 0.772E+01   0.413E-01 -.607E-01 -.626E+00   0.718E-03 0.325E-02 0.138E-04
   -.410E+02 -.508E+01 -.394E+02   0.419E+02 0.505E+01 0.401E+02   -.737E+00 0.177E-01 -.539E+00   0.145E-02 0.672E-03 -.760E-03
   0.133E+00 -.587E+00 0.320E+01   -.136E+00 0.599E+00 -.335E+01   0.258E-02 -.198E-01 0.126E+00   0.945E-03 -.187E-02 0.100E-02
   0.396E+02 -.400E+02 0.912E+01   -.404E+02 0.407E+02 -.941E+01   0.664E+00 -.655E+00 0.242E+00   0.756E-03 -.359E-02 -.152E-02
   0.109E+02 0.284E+02 0.270E+02   -.117E+02 -.283E+02 -.272E+02   0.736E+00 -.360E-01 0.116E+00   -.749E-03 -.492E-03 0.184E-02
   0.767E+01 0.172E+01 0.748E+01   -.767E+01 -.224E+01 -.756E+01   0.781E-02 0.442E+00 0.705E-01   -.141E-02 -.165E-03 -.151E-02
   -.152E+01 -.741E+01 0.793E+01   0.198E+01 0.738E+01 -.804E+01   -.409E+00 0.127E-01 0.100E+00   -.925E-03 -.369E-03 -.230E-04
   -.692E-01 -.602E+00 -.528E+01   0.760E-01 0.661E+00 0.656E+01   -.677E-02 -.666E-01 -.111E+01   -.414E-03 0.482E-03 0.284E-02
   0.753E+01 0.712E+01 0.115E+01   -.751E+01 -.705E+01 -.145E+01   -.204E-01 -.727E-01 0.253E+00   -.336E-03 0.630E-04 0.469E-03
   0.589E+00 -.103E+00 0.666E+00   -.626E+00 0.917E-01 -.724E+00   0.255E-01 -.159E-01 0.471E-01   0.166E-02 0.232E-02 -.277E-02
   -.719E+01 -.806E+01 0.910E+00   0.712E+01 0.805E+01 -.118E+01   0.700E-01 0.329E-02 0.234E+00   0.779E-03 -.984E-03 0.170E-02
   0.406E+02 0.585E+01 -.392E+02   -.414E+02 -.582E+01 0.398E+02   0.715E+00 -.442E-01 -.484E+00   -.124E-02 -.121E-02 -.715E-03
   -.631E+01 0.731E+01 -.709E+01   0.686E+01 -.721E+01 0.691E+01   -.470E+00 -.985E-01 0.160E+00   -.139E-02 0.203E-02 -.581E-03
   -.781E+01 0.634E+01 -.744E+01   0.778E+01 -.688E+01 0.730E+01   0.403E-01 0.462E+00 0.127E+00   0.104E-02 0.140E-02 -.189E-02
   -.102E+02 -.281E+02 0.268E+02   0.110E+02 0.281E+02 -.269E+02   -.714E+00 0.262E-01 0.761E-01   -.260E-02 -.422E-02 -.568E-03
   0.826E-01 -.547E+00 -.244E+01   -.952E-01 0.595E+00 0.273E+01   0.458E-02 -.563E-01 -.250E+00   -.117E-02 -.120E-02 0.494E-04
   0.817E+01 -.833E+01 -.728E+01   -.818E+01 0.833E+01 0.802E+01   0.197E-01 0.131E-02 -.648E+00   -.144E-02 -.118E-02 -.329E-02
   0.520E+01 0.411E+02 -.391E+02   -.515E+01 -.420E+02 0.397E+02   -.477E-01 0.723E+00 -.485E+00   -.729E-03 0.602E-03 0.197E-02
   0.759E+01 -.702E+01 -.682E+01   -.755E+01 0.757E+01 0.664E+01   -.352E-01 -.501E+00 0.166E+00   -.906E-03 0.215E-02 -.162E-03
   0.659E+01 -.820E+01 -.714E+01   -.711E+01 0.821E+01 0.699E+01   0.452E+00 -.223E-01 0.133E+00   0.176E-02 -.608E-03 -.459E-03
   -.577E+01 -.407E+02 -.396E+02   0.579E+01 0.415E+02 0.402E+02   -.115E-01 -.709E+00 -.516E+00   0.227E-02 -.333E-02 0.142E-02
   0.151E+02 -.156E+02 -.168E+02   -.145E+02 0.149E+02 0.162E+02   -.609E+00 0.573E+00 0.502E+00   -.373E-06 -.239E-03 0.527E-03
   0.283E+00 -.308E+00 -.177E+02   -.309E+00 0.367E+00 0.178E+02   0.164E-01 -.736E-01 -.220E-01   0.698E-03 0.665E-03 -.181E-02
   0.271E+01 -.185E+02 0.201E+01   -.266E+01 0.188E+02 -.205E+01   -.571E-01 -.229E+00 0.214E-01   0.839E-03 -.131E-02 -.111E-03
   -.187E+02 -.189E+02 -.138E+02   0.188E+02 0.189E+02 0.134E+02   -.854E-01 -.630E-01 0.351E+00   0.138E-02 0.221E-02 0.188E-02
   0.415E+00 0.358E+00 -.884E+02   -.449E+00 -.371E+00 0.896E+02   0.270E-01 0.569E-02 -.106E+01   -.362E-03 -.340E-03 0.242E-02
   0.186E+02 0.182E+02 -.143E+02   -.188E+02 -.183E+02 0.140E+02   0.932E-01 0.386E-01 0.314E+00   -.196E-02 0.470E-03 0.210E-02
   -.140E-01 -.555E+00 -.251E+01   0.363E-01 0.606E+00 0.246E+01   -.171E-01 -.697E-01 0.513E-01   0.190E-03 0.152E-02 -.180E-02
   -.194E+02 -.795E+02 0.203E+02   0.206E+02 0.795E+02 -.214E+02   -.103E+01 -.489E-01 0.947E+00   -.651E-04 -.342E-02 0.306E-03
   0.797E+02 0.199E+02 0.195E+02   -.797E+02 -.211E+02 -.205E+02   0.385E-01 0.105E+01 0.912E+00   -.495E-03 -.181E-02 0.164E-03
   -.206E+01 0.171E+02 0.169E+01   0.193E+01 -.172E+02 -.169E+01   0.104E+00 0.555E-01 -.469E-02   -.520E-04 0.183E-02 0.956E-03
   0.128E+02 -.126E+02 0.171E+02   -.123E+02 0.120E+02 -.171E+02   -.440E+00 0.499E+00 -.847E-03   -.164E-02 -.379E-03 -.296E-02
   0.390E+00 -.130E+00 0.174E+02   -.422E+00 0.147E+00 -.177E+02   0.222E-01 -.344E-01 0.248E+00   0.610E-03 0.214E-02 -.112E-02
   0.108E+01 0.224E+00 -.262E+01   -.111E+01 -.592E+00 0.290E+01   0.199E-01 0.301E+00 -.236E+00   0.152E-02 0.340E-02 0.725E-03
   -.154E+02 0.161E+02 -.164E+02   0.148E+02 -.154E+02 0.158E+02   0.610E+00 -.563E+00 0.541E+00   0.104E-03 -.110E-03 -.271E-03
   -.219E-01 -.421E+00 -.174E+02   0.276E-01 0.404E+00 0.174E+02   -.410E-02 0.609E-02 -.281E-02   -.181E-02 -.155E-02 0.188E-04
   -.794E+02 -.194E+02 0.195E+02   0.794E+02 0.206E+02 -.206E+02   -.310E-01 -.103E+01 0.911E+00   0.693E-03 -.127E-02 -.577E-03
   0.199E+02 0.799E+02 0.201E+02   -.211E+02 -.799E+02 -.213E+02   0.105E+01 0.154E-01 0.950E+00   -.204E-03 -.406E-03 0.213E-02
   0.178E+02 -.281E+01 0.186E+01   -.180E+02 0.271E+01 -.187E+01   0.161E+00 0.881E-01 0.915E-02   -.333E-03 -.369E-02 -.232E-03
   -.155E+01 -.175E+01 -.108E+01   -.419E-01 0.151E+00 0.284E+01   0.140E+01 0.139E+01 -.153E+01   0.139E-02 0.230E-03 0.567E-03
   0.149E+00 -.289E-01 0.727E+02   -.153E+00 0.409E-01 -.718E+02   -.823E-02 -.171E-01 -.793E+00   0.116E-02 -.591E-03 0.414E-02
   0.114E+01 0.198E+01 -.127E+01   0.503E+00 -.429E+00 0.305E+01   -.143E+01 -.136E+01 -.155E+01   -.848E-03 0.123E-02 0.187E-02
   -.103E-01 -.243E+00 -.429E+01   0.324E-01 0.244E+00 0.498E+01   -.219E-01 -.201E-01 -.593E+00   0.650E-03 0.108E-02 -.518E-03
   -.209E+01 -.189E+02 -.192E+01   0.222E+01 0.192E+02 0.191E+01   -.115E+00 -.227E+00 0.168E-02   0.165E-03 -.285E-02 -.790E-03
   0.184E+02 0.210E+01 -.203E+01   -.186E+02 -.217E+01 0.205E+01   0.160E+00 0.532E-01 -.109E-01   0.524E-04 -.927E-03 -.255E-02
   -.110E+01 -.319E+00 -.228E+01   0.116E+01 0.647E+00 0.254E+01   -.528E-01 -.303E+00 -.236E+00   0.609E-03 0.268E-02 -.119E-02
   -.178E+02 0.230E+01 0.195E+01   0.180E+02 -.223E+01 -.198E+01   -.148E+00 -.723E-01 0.295E-01   0.139E-02 -.992E-03 -.524E-03
   -.131E+02 0.126E+02 0.169E+02   0.126E+02 -.120E+02 -.169E+02   0.441E+00 -.470E+00 0.793E-02   0.153E-02 0.228E-03 0.682E-03
   -.218E+00 -.761E+00 0.178E+02   0.257E+00 0.811E+00 -.182E+02   -.352E-01 -.541E-01 0.287E+00   -.570E-03 -.159E-02 0.916E-03
   -.185E+02 -.204E+01 -.219E+01   0.186E+02 0.218E+01 0.223E+01   -.149E+00 -.134E+00 -.352E-01   0.262E-02 0.462E-02 -.741E-03
   0.225E+01 0.181E+02 -.184E+01   -.238E+01 -.183E+02 0.184E+01   0.106E+00 0.928E-01 0.327E-05   -.241E-02 -.157E-02 0.666E-03
   -.827E+00 -.154E+01 -.235E+01   0.121E+01 0.163E+01 0.261E+01   -.329E+00 -.863E-01 -.226E+00   -.209E-03 -.482E-04 -.141E-02
   0.256E+00 0.545E+00 -.226E+01   -.599E+00 -.559E+00 0.252E+01   0.298E+00 -.122E-01 -.227E+00   0.124E-02 0.387E-02 -.907E-03
 -----------------------------------------------------------------------------------------------
   -.171E+00 0.117E+01 0.500E+01   -.352E-12 0.469E-12 -.731E-12   0.172E+00 -.174E+01 -.283E+01   0.554E-03 -.205E-02 0.247E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36579      0.03080     -0.01297        -0.004102      0.007189     -0.001132
      8.06114      2.72557     -0.01409        -0.009127      0.002674      0.007613
      8.06045      0.03041      2.67818        -0.001275      0.006784     -0.009540
      0.00660      0.03353      0.00146        -0.000316      0.005234      0.001531
      2.68641      2.71365     -0.01837         0.006651     -0.003336     -0.008047
      5.37803      5.40616     -0.01784         0.003690     -0.010302      0.001444
      8.05722      8.08394      0.00214        -0.006544      0.000239      0.000523
      2.68409      0.03812      2.66583         0.002260      0.001155     -0.009096
      5.43153      2.66288      2.59195         0.000331      0.002238     -0.005924
      8.05479      5.40754      2.66547        -0.002825     -0.011102      0.003938
      5.37388      0.04570      5.35452        -0.005097      0.002199      0.013542
      8.04920      2.71922      5.35481         0.002327      0.012014      0.003780
      8.05121      0.04220      8.04519        -0.004904      0.005393     -0.001342
      0.00387      5.39319     -0.01258         0.000131     -0.004513      0.001785
      2.69729      8.08819     -0.01174         0.012893      0.001161     -0.000950
      0.01096      2.71072      2.66474        -0.004295     -0.001357     -0.000781
      2.63380      5.46084      2.59306        -0.000625     -0.004462     -0.001890
      5.38042      8.08287      2.66620        -0.004866      0.002421     -0.004231
     -0.01215      0.01470      5.35298         0.006110      0.004046      0.012792
      2.58849      2.61545      5.43262        -0.005329     -0.005092      0.011006
      5.47832      5.50892      5.43471         0.009779     -0.007643      0.005330
      8.07618      8.10653      5.35393         0.011856     -0.012232      0.012720
      2.69070      0.01426      8.06014         0.006595      0.009146     -0.011493
      5.37981      2.71361      8.02089        -0.007987      0.003995      0.003694
      8.07734      5.40266      8.05987        -0.002990     -0.000588     -0.006436
      0.00377      8.08737      2.67872        -0.003607     -0.000902      0.005788
      0.01623      5.40117      5.35524        -0.004953     -0.001706      0.003272
      2.69069      8.07626      5.35641        -0.005963      0.007276      0.007112
     -0.01147      2.71854      8.05853         0.002262     -0.000185     -0.008883
      2.68439      5.40700      8.02249         0.006397     -0.009959     -0.004939
      5.37280      8.10503      8.06045         0.003856      0.001529      0.001218
      0.01266      8.07912      8.04679        -0.001794     -0.005371     -0.018837
      9.39827      4.05244      4.02063        -0.000361     -0.006035     -0.001807
      1.30143      6.79412      4.04842         0.004884      0.001507     -0.004689
      1.32935      4.03056      6.72960         0.003781     -0.000982      0.002859
      6.75782      6.78894      4.03504         0.001159      0.009243     -0.004584
      9.39776      9.41871      4.02114         0.001989     -0.000012     -0.006423
      1.31147      1.33555      4.03383         0.003814      0.000854     -0.003791
      6.73848      4.09521      6.73359        -0.001686      0.000232     -0.007610
      9.42279      6.74017      6.69898         0.000578     -0.005197      0.004978
      1.34986      9.39817      6.70031        -0.000983     -0.002999      0.007954
      9.39902      4.06130      9.38212        -0.006971     -0.011291     -0.000272
      1.35795      6.73221      9.35165        -0.000330     -0.002805      0.000622
      1.28446      4.02260      1.27542         0.002579     -0.003279      0.002648
      4.03215      9.42373      4.02117         0.004643      0.007096      0.000952
      6.76541      1.33023      4.04527        -0.001587      0.002820      0.005253
      4.05943      6.76417      6.73534        -0.003660      0.002115     -0.000911
      6.71155      9.45904      6.69845        -0.001495     -0.005311     -0.004551
      9.37222      1.38042      6.69835        -0.003990     -0.007868     -0.003616
      4.03064      4.05329      9.26808         0.003126      0.005766      0.001772
      6.72075      6.74538      9.39342        -0.005376      0.000104     -0.000830
      9.39773      9.42688      9.38340        -0.001752     -0.011225     -0.001756
      1.34505      1.36713      9.39204         0.001441      0.008894      0.003468
      6.78231      4.09967      1.27514        -0.001196     -0.007606      0.007183
      9.37982      6.73377      1.33919         0.002791      0.001474      0.001075
      1.35108      9.44624      1.33817         0.001035     -0.002216      0.002277
      4.00500      1.35408      6.73230        -0.000171      0.000955     -0.010025
      4.03203      9.42019      9.38398        -0.002959      0.003627      0.002195
      6.70585      1.38351      9.35008         0.008994      0.001229     -0.002490
      4.07136      6.81135      1.27760         0.004116     -0.003329      0.001170
      6.71138      9.40407      1.33838        -0.000961      0.003600      0.003719
      9.41477      1.37497      1.33785         0.002484     -0.002373     -0.001194
      3.99121      1.31295      1.27517         0.001558     -0.002883      0.007761
      6.75613      1.33310      1.28273         0.001436     -0.003413      0.001699
      9.39943      4.05325      1.34290        -0.001796     -0.002490     -0.000009
      9.40037      1.37351      4.01948        -0.004411     -0.000757     -0.002653
      1.34705      1.37584      1.34856         0.003312     -0.001785      0.000501
      4.03298      4.06202      1.28845         0.000241      0.004255     -0.002114
      6.71529      6.74008      1.34972        -0.002811     -0.000957     -0.000869
      9.39667      9.42005      1.33565         0.007523     -0.006259      0.002574
      3.98168      1.49104      4.05731        -0.002320      0.000126     -0.007287
      6.60211      4.11674      4.05643        -0.003670      0.006296      0.006462
      9.39884      6.73052      4.02029        -0.003396      0.008032     -0.000985
      6.69181      1.40734      6.68922         0.001624      0.000516     -0.007594
      9.40007      4.05921      6.69991        -0.002197     -0.002733      0.002697
      9.39513      1.37566      9.38279        -0.000453     -0.006377      0.006146
      1.30490      6.78886      1.28517         0.006406     -0.001771      0.005664
      4.03183      9.42605      1.34471         0.002782      0.005974     -0.001887
      1.46327      4.00728      4.05357         0.001089      0.003314     -0.001620
      4.08696      6.63077      4.05897        -0.002672      0.003343     -0.006291
      6.71052      9.42725      4.01959        -0.000926      0.008628     -0.001421
      1.31723      1.34162      6.72186         0.000400      0.004536      0.001075
      4.03474      4.06001      6.41113        -0.006812      0.004321     -0.002204
      6.74820      6.78433      6.72461        -0.001047      0.000883     -0.001463
      9.39765      9.42524      6.70285         0.000972     -0.001815      0.005430
      4.03517      1.37468      9.36846        -0.003569     -0.002520      0.001705
      6.71222      4.05635      9.36899        -0.001735      0.000228      0.003770
      9.40242      6.74545      9.38606         0.004990     -0.008773     -0.004863
      1.35359      9.42588      4.01998        -0.003695      0.000030     -0.000825
      1.37009      6.71667      6.69089         0.000222      0.011246     -0.000482
      4.03157      9.42293      6.70097         0.003126      0.005924     -0.002234
      1.35139      4.05898      9.36772        -0.000200     -0.000529      0.000635
      4.03083      6.73465      9.37157        -0.000249      0.002393     -0.001083
      6.71669      9.42708      9.38444        -0.002291      0.001335      0.001152
      1.34739      9.41724      9.38511        -0.003907     -0.001247      0.001475
 -----------------------------------------------------------------------------------
    total drift:                                0.046236     -0.711799      0.042432


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25968594 eV

  energy  without entropy=    -1021.25968594  energy(sigma->0) =    -1021.25968594

 d Force = 0.1120247E-04[ 0.218E-06, 0.222E-04]  d Energy = 0.1459318E-04-0.339E-05
 d Force = 0.4091282E-01[ 0.407E-01, 0.412E-01]  d Ewald  = 0.4091381E-01-0.992E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9754: real time      3.9771


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0275: real time      0.0799
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64496.31 KBytes
  max/ min on nodes  :       4802.25       3671.69

    ORTHCH:  cpu time      0.2125: real time      0.2125
     LOOP+:  cpu time    221.2591: real time    221.5202


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2658: real time      0.2663
    SETDIJ:  cpu time      3.7146: real time      3.7160
     EDDAV:  cpu time     26.0254: real time     26.0433
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0769
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.0841: real time     30.1044

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.5256807E-02  (-0.3239651E-01)
 number of electron     762.0000047 magnetization       0.0000000
 augmentation part      -16.2529066 magnetization      -0.0000757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.99373927
  -Hartree energ DENC   =    -10757.05052032
  -exchange      EXHF   =      2069.64119249
  -V(xc)+E(xc)   XCENC  =      1528.30743944
  PAW double counting   =     61011.53405503   -60403.65100082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15481362
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25442906 eV

  energy without entropy =    -1021.25442906  energy(sigma->0) =    -1021.25442906
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2961
    SETDIJ:  cpu time      3.7208: real time      3.7226
     EDDAV:  cpu time     27.5493: real time     27.5692
       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     31.6291: real time     31.6666

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.5084380E-02  (-0.2262951E-02)
 number of electron     762.0000048 magnetization       0.0000000
 augmentation part      -16.2525834 magnetization       0.0000502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.99373927
  -Hartree energ DENC   =    -10757.03773218
  -exchange      EXHF   =      2069.64174965
  -V(xc)+E(xc)   XCENC  =      1528.30714472
  PAW double counting   =     61011.60393693   -60403.72052516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17330613
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25951344 eV

  energy without entropy =    -1021.25951344  energy(sigma->0) =    -1021.25951344
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2967
    SETDIJ:  cpu time      3.7534: real time      3.7552
     EDDAV:  cpu time     27.8519: real time     27.8697
       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     31.9616: real time     32.0001

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.3675804E-03  (-0.2048044E-03)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2524267 magnetization       0.0001890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.99373927
  -Hartree energ DENC   =    -10757.04092181
  -exchange      EXHF   =      2069.64316373
  -V(xc)+E(xc)   XCENC  =      1528.30743801
  PAW double counting   =     61011.59302608   -60403.71014700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17165876
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25988102 eV

  energy without entropy =    -1021.25988102  energy(sigma->0) =    -1021.25988102
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2857: real time      0.2965
    SETDIJ:  cpu time      3.6917: real time      3.6937
     EDDAV:  cpu time     28.3838: real time     28.4052
       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     32.4405: real time     32.4748

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.2298535E-04  (-0.4361679E-04)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2524876 magnetization       0.0002447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.99373927
  -Hartree energ DENC   =    -10757.04318648
  -exchange      EXHF   =      2069.64252739
  -V(xc)+E(xc)   XCENC  =      1528.30748224
  PAW double counting   =     61011.58180004   -60403.69956985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16813010
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25985803 eV

  energy without entropy =    -1021.25985803  energy(sigma->0) =    -1021.25985803
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2947
    SETDIJ:  cpu time      3.6955: real time      3.6976
     EDDAV:  cpu time     27.9522: real time     27.9719
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0073: real time     32.0436

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.8637052E-05  (-0.1879692E-04)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2525700 magnetization       0.0002412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.99373927
  -Hartree energ DENC   =    -10757.04427303
  -exchange      EXHF   =      2069.64255478
  -V(xc)+E(xc)   XCENC  =      1528.30751380
  PAW double counting   =     61011.57955100   -60403.69748051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16695144
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25986667 eV

  energy without entropy =    -1021.25986667  energy(sigma->0) =    -1021.25986667
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2948
    SETDIJ:  cpu time      3.6879: real time      3.6899
     EDDAV:  cpu time     28.2048: real time     28.2279
       DOS:  cpu time      0.0091: real time      0.0094
    CHARGE:  cpu time      0.0852: real time      0.0864
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2841: real time     32.3111

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1567201E-05  (-0.6573053E-05)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2525323 magnetization       0.0002299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.99373927
  -Hartree energ DENC   =    -10757.04375061
  -exchange      EXHF   =      2069.64249863
  -V(xc)+E(xc)   XCENC  =      1528.30755331
  PAW double counting   =     61011.58018898   -60403.69798694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16759034
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25986824 eV

  energy without entropy =    -1021.25986824  energy(sigma->0) =    -1021.25986824
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3047: real time      0.3066
    SETDIJ:  cpu time      3.7039: real time      3.7059
     EDDAV:  cpu time     27.5336: real time     27.5543
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6201: real time     31.6445

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.1960539E-05  (-0.2483126E-05)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2525245 magnetization       0.0002266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.99373927
  -Hartree energ DENC   =    -10757.04254985
  -exchange      EXHF   =      2069.64218862
  -V(xc)+E(xc)   XCENC  =      1528.30753575
  PAW double counting   =     61011.57915422   -60403.69697793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16843974
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25987020 eV

  energy without entropy =    -1021.25987020  energy(sigma->0) =    -1021.25987020
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2948
    SETDIJ:  cpu time      3.6999: real time      3.7018
     EDDAV:  cpu time     26.3751: real time     26.3931
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     30.3548: real time     30.3909

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.5511424E-06  (-0.7962990E-06)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2525245 magnetization       0.0002266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.99373927
  -Hartree energ DENC   =    -10757.04222551
  -exchange      EXHF   =      2069.64229312
  -V(xc)+E(xc)   XCENC  =      1528.30755091
  PAW double counting   =     61011.57781770   -60403.69568257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16884314
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25987075 eV

  energy without entropy =    -1021.25987075  energy(sigma->0) =    -1021.25987075
  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 -73.5977       2 -73.5970       3 -73.6172       4 -73.6563       5 -73.6568
       6 -73.6484       7 -73.6599       8 -73.6483       9 -69.8331      10 -73.6485
      11 -73.7364      12 -73.7375      13 -73.6829      14 -73.5942      15 -73.5922
      16 -73.6498      17 -69.8315      18 -73.6420      19 -73.6595      20 -73.5257
      21 -73.5247      22 -73.6553      23 -73.6808      24 -73.7054      25 -73.6761
      26 -73.6104      27 -73.7341      28 -73.7359      29 -73.6771      30 -73.7094
      31 -73.6751      32 -73.6777      33 -61.2904      34 -61.1743      35 -61.3280
      36 -61.3024      37 -61.3761      38 -61.3062      39 -61.3262      40 -61.2535
      41 -61.2577      42 -61.3701      43 -61.2125      44 -61.1379      45 -61.2823
      46 -61.1715      47 -61.3259      48 -61.2518      49 -61.2559      50 -61.3018
      51 -61.2679      52 -61.2159      53 -61.2658      54 -61.1418      55 -61.2232
      56 -61.2192      57 -61.3273      58 -61.3784      59 -61.2180      60 -61.1378
      61 -61.2269      62 -61.2240      63 -61.1408      64 -61.2857      65 -61.1798
      66 -61.2115      67 -61.2393      68 -61.0219      69 -61.2355      70 -61.2802
      71 -61.1504      72 -61.1503      73 -61.2110      74 -61.3311      75 -61.2550
      76 -61.2979      77 -61.2842      78 -61.1796      79 -61.1442      80 -61.1480
      81 -61.2105      82 -61.4835      83 -61.2528      84 -61.4883      85 -61.3184
      86 -61.2125      87 -61.2093      88 -61.2990      89 -61.2130      90 -61.3256
      91 -61.2545      92 -61.2143      93 -61.2080      94 -61.2973      95 -61.2949



 E-fermi :   7.9388     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9388438754

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5294      1.00000
      2     -30.3875      1.00000
      3     -30.3863      1.00000
      4     -30.3787      1.00000
      5     -30.3756      1.00000
      6     -30.3719      1.00000
      7     -30.3419      1.00000
      8     -30.3173      1.00000
      9     -30.3145      1.00000
     10     -30.3117      1.00000
     11     -30.3097      1.00000
     12     -30.3018      1.00000
     13     -30.2986      1.00000
     14     -30.2858      1.00000
     15     -30.2811      1.00000
     16     -30.2776      1.00000
     17     -30.2708      1.00000
     18     -30.2633      1.00000
     19     -30.2607      1.00000
     20     -30.2575      1.00000
     21     -30.2516      1.00000
     22     -30.2265      1.00000
     23     -30.2188      1.00000
     24     -30.2110      1.00000
     25     -30.2069      1.00000
     26     -30.1915      1.00000
     27     -30.1889      1.00000
     28     -30.1854      1.00000
     29     -30.1768      1.00000
     30     -30.1643      1.00000
     31     -28.3553      1.00000
     32     -27.9248      1.00000
     33     -16.1041      1.00000
     34     -16.0431      1.00000
     35     -16.0386      1.00000
     36     -15.7737      1.00000
     37     -15.6937      1.00000
     38     -15.6855      1.00000
     39     -15.6775      1.00000
     40     -15.4119      1.00000
     41     -15.3123      1.00000
     42     -15.2966      1.00000
     43     -15.2799      1.00000
     44     -15.2734      1.00000
     45     -15.2548      1.00000
     46     -15.2499      1.00000
     47     -15.2386      1.00000
     48     -15.2121      1.00000
     49     -15.1812      1.00000
     50     -15.1773      1.00000
     51     -15.1627      1.00000
     52     -15.1622      1.00000
     53     -15.1574      1.00000
     54     -15.1480      1.00000
     55     -15.1419      1.00000
     56     -15.1390      1.00000
     57     -15.1386      1.00000
     58     -15.1343      1.00000
     59     -15.1170      1.00000
     60     -15.1059      1.00000
     61     -15.1004      1.00000
     62     -15.0947      1.00000
     63     -15.0751      1.00000
     64     -15.0163      1.00000
     65     -15.0068      1.00000
     66     -14.9247      1.00000
     67     -14.8951      1.00000
     68     -14.8718      1.00000
     69     -14.5854      1.00000
     70     -14.4446      1.00000
     71     -14.4411      1.00000
     72     -14.4312      1.00000
     73     -14.3774      1.00000
     74     -14.3463      1.00000
     75     -14.3438      1.00000
     76     -14.3162      1.00000
     77     -14.2692      1.00000
     78     -14.2643      1.00000
     79     -14.2570      1.00000
     80     -14.2283      1.00000
     81     -13.8386      1.00000
     82     -13.2826      1.00000
     83     -13.1847      1.00000
     84     -13.1721      1.00000
     85     -13.1566      1.00000
     86     -13.1556      1.00000
     87     -13.1188      1.00000
     88     -13.1149      1.00000
     89     -12.9949      1.00000
     90     -12.7777      1.00000
     91     -12.7758      1.00000
     92     -12.7614      1.00000
     93     -12.7375      1.00000
     94     -12.7359      1.00000
     95     -12.3365      1.00000
     96     -12.0673      1.00000
     97     -12.0640      1.00000
     98     -12.0401      1.00000
     99     -12.0387      1.00000
    100     -12.0363      1.00000
    101     -12.0343      1.00000
    102     -12.0016      1.00000
    103     -11.9811      1.00000
    104     -11.9673      1.00000
    105     -11.9504      1.00000
    106     -11.8954      1.00000
    107     -11.8764      1.00000
    108     -11.7096      1.00000
    109     -11.7004      1.00000
    110     -11.6967      1.00000
    111     -11.6888      1.00000
    112     -11.6773      1.00000
    113     -11.6718      1.00000
    114     -11.6612      1.00000
    115     -11.6609      1.00000
    116     -11.6608      1.00000
    117     -11.6473      1.00000
    118     -11.6376      1.00000
    119     -11.6235      1.00000
    120     -11.6229      1.00000
    121     -11.6147      1.00000
    122     -11.6130      1.00000
    123     -11.6061      1.00000
    124     -11.6040      1.00000
    125     -11.6001      1.00000
    126     -11.5935      1.00000
    127     -11.5931      1.00000
    128     -11.5906      1.00000
    129     -11.5898      1.00000
    130     -11.5883      1.00000
    131     -11.5808      1.00000
    132     -11.5658      1.00000
    133     -11.5617      1.00000
    134     -11.3988      1.00000
    135     -11.3833      1.00000
    136     -11.3474      1.00000
    137     -11.3249      1.00000
    138     -11.0426      1.00000
    139     -11.0001      1.00000
    140     -10.9328      1.00000
    141     -10.9291      1.00000
    142     -10.6861      1.00000
    143     -10.3793      1.00000
    144     -10.0778      1.00000
    145     -10.0727      1.00000
    146     -10.0516      1.00000
    147     -10.0286      1.00000
    148     -10.0152      1.00000
    149      -9.9827      1.00000
    150      -9.9618      1.00000
    151      -9.9381      1.00000
    152      -9.9346      1.00000
    153      -9.9115      1.00000
    154      -9.8476      1.00000
    155      -9.6500      1.00000
    156      -9.6077      1.00000
    157      -9.5710      1.00000
    158      -9.5659      1.00000
    159      -9.5584      1.00000
    160      -9.5178      1.00000
    161      -9.5091      1.00000
    162      -9.4986      1.00000
    163      -9.4966      1.00000
    164      -9.4429      1.00000
    165      -9.4335      1.00000
    166      -9.4275      1.00000
    167      -9.4183      1.00000
    168      -9.3708      1.00000
    169      -9.3688      1.00000
    170      -9.3531      1.00000
    171      -9.2928      1.00000
    172      -9.2899      1.00000
    173      -9.2741      1.00000
    174      -9.2512      1.00000
    175      -9.2416      1.00000
    176      -9.2303      1.00000
    177      -9.2123      1.00000
    178      -9.1615      1.00000
    179      -9.0227      1.00000
    180      -9.0206      1.00000
    181      -9.0115      1.00000
    182      -8.8707      1.00000
    183      -8.8698      1.00000
    184      -8.7876      1.00000
    185      -8.6080      1.00000
    186      -8.4315      1.00000
    187      -8.4102      1.00000
    188      -8.4087      1.00000
    189      -7.7811      1.00000
    190      -7.6760      1.00000
    191      -7.6685      1.00000
    192       0.2617      1.00000
    193       0.2630      1.00000
    194       0.2679      1.00000
    195       0.2693      1.00000
    196       0.2757      1.00000
    197       0.2869      1.00000
    198       1.1699      1.00000
    199       1.1888      1.00000
    200       1.1926      1.00000
    201       1.2020      1.00000
    202       1.2201      1.00000
    203       1.2499      1.00000
    204       1.2528      1.00000
    205       1.2565      1.00000
    206       1.2615      1.00000
    207       1.2624      1.00000
    208       1.2891      1.00000
    209       1.3237      1.00000
    210       1.3262      1.00000
    211       1.3315      1.00000
    212       1.3436      1.00000
    213       1.3458      1.00000
    214       1.3520      1.00000
    215       1.3591      1.00000
    216       1.3747      1.00000
    217       1.3749      1.00000
    218       1.3870      1.00000
    219       1.4040      1.00000
    220       1.4253      1.00000
    221       1.4597      1.00000
    222       1.4631      1.00000
    223       1.4687      1.00000
    224       1.5879      1.00000
    225       1.5931      1.00000
    226       1.6023      1.00000
    227       1.6304      1.00000
    228       1.6321      1.00000
    229       1.6388      1.00000
    230       1.6403      1.00000
    231       1.6454      1.00000
    232       1.6750      1.00000
    233       1.6780      1.00000
    234       1.6830      1.00000
    235       1.6857      1.00000
    236       1.6950      1.00000
    237       1.6962      1.00000
    238       1.7196      1.00000
    239       1.7224      1.00000
    240       1.7270      1.00000
    241       1.7287      1.00000
    242       1.7429      1.00000
    243       1.7460      1.00000
    244       1.7939      1.00000
    245       1.8149      1.00000
    246       1.8217      1.00000
    247       1.8613      1.00000
    248       1.8730      1.00000
    249       1.8983      1.00000
    250       1.9134      1.00000
    251       1.9817      1.00000
    252       1.9865      1.00000
    253       2.0115      1.00000
    254       2.0149      1.00000
    255       2.0302      1.00000
    256       2.0407      1.00000
    257       2.0968      1.00000
    258       2.1062      1.00000
    259       2.1311      1.00000
    260       2.1508      1.00000
    261       2.1880      1.00000
    262       2.1909      1.00000
    263       2.2432      1.00000
    264       2.2513      1.00000
    265       2.2548      1.00000
    266       2.4904      1.00000
    267       2.4992      1.00000
    268       2.5069      1.00000
    269       2.5120      1.00000
    270       2.5167      1.00000
    271       2.5201      1.00000
    272       2.5416      1.00000
    273       2.5506      1.00000
    274       2.5651      1.00000
    275       2.6676      1.00000
    276       2.6882      1.00000
    277       2.6981      1.00000
    278       2.8854      1.00000
    279       2.9636      1.00000
    280       2.9741      1.00000
    281       2.9807      1.00000
    282       3.0052      1.00000
    283       3.0184      1.00000
    284       3.0361      1.00000
    285       3.0454      1.00000
    286       3.0740      1.00000
    287       3.0876      1.00000
    288       3.1177      1.00000
    289       3.1339      1.00000
    290       3.1353      1.00000
    291       3.1630      1.00000
    292       3.1842      1.00000
    293       3.1951      1.00000
    294       3.2024      1.00000
    295       3.2192      1.00000
    296       3.2373      1.00000
    297       3.2409      1.00000
    298       3.2726      1.00000
    299       3.2786      1.00000
    300       3.2839      1.00000
    301       3.3027      1.00000
    302       3.3084      1.00000
    303       3.3104      1.00000
    304       3.3245      1.00000
    305       3.3294      1.00000
    306       3.3352      1.00000
    307       3.3403      1.00000
    308       3.3636      1.00000
    309       3.3661      1.00000
    310       3.3797      1.00000
    311       3.3821      1.00000
    312       3.3901      1.00000
    313       3.4458      1.00000
    314       3.4499      1.00000
    315       3.4612      1.00000
    316       3.4623      1.00000
    317       3.4731      1.00000
    318       3.5219      1.00000
    319       3.5241      1.00000
    320       3.5337      1.00000
    321       3.5536      1.00000
    322       3.5812      1.00000
    323       3.6039      1.00000
    324       3.6144      1.00000
    325       3.6254      1.00000
    326       3.6305      1.00000
    327       3.6718      1.00000
    328       3.7139      1.00000
    329       3.7234      1.00000
    330       3.7376      1.00000
    331       3.7501      1.00000
    332       3.7919      1.00000
    333       3.7940      1.00000
    334       3.8039      1.00000
    335       3.8419      1.00000
    336       3.8467      1.00000
    337       3.8507      1.00000
    338       3.8725      1.00000
    339       3.8763      1.00000
    340       3.8808      1.00000
    341       3.8842      1.00000
    342       3.9057      1.00000
    343       3.9075      1.00000
    344       3.9077      1.00000
    345       3.9110      1.00000
    346       3.9148      1.00000
    347       3.9366      1.00000
    348       3.9455      1.00000
    349       3.9485      1.00000
    350       3.9835      1.00000
    351       4.0006      1.00000
    352       4.0062      1.00000
    353       4.0161      1.00000
    354       4.0962      1.00000
    355       4.1054      1.00000
    356       4.1099      1.00000
    357       4.3193      1.00000
    358       4.3624      1.00000
    359       4.3936      1.00000
    360       4.4049      1.00000
    361       4.4062      1.00000
    362       4.4215      1.00000
    363       4.4419      1.00000
    364       4.4511      1.00000
    365       4.4634      1.00000
    366       4.4672      1.00000
    367       4.4693      1.00000
    368       4.4842      1.00000
    369       4.6443      1.00000
    370       4.6457      1.00000
    371       4.6530      1.00000
    372       4.7087      1.00000
    373       4.7269      1.00000
    374       4.7291      1.00000
    375       4.7300      1.00000
    376       4.7418      1.00000
    377       4.7630      1.00000
    378       4.7763      1.00000
    379       4.7805      1.00000
    380       4.7892      1.00000
    381       7.7063      1.00000
    382       8.4643      0.00000
    383       8.4668      0.00000
    384       8.4819      0.00000
    385       8.4941      0.00000
    386       8.5514      0.00000
    387       8.5644      0.00000
    388       8.5649      0.00000
    389       8.5708      0.00000
    390       8.5716      0.00000
    391       8.5878      0.00000
    392       8.6213      0.00000
    393       8.6297      0.00000
    394       8.6390      0.00000
    395       8.6427      0.00000
    396       8.6429      0.00000
    397       8.6485      0.00000
    398       8.6524      0.00000
    399       8.6535      0.00000
    400       8.6541      0.00000
    401       8.6559      0.00000
    402       8.6591      0.00000
    403       8.6742      0.00000
    404       8.6785      0.00000
    405       8.6801      0.00000
    406       8.6832      0.00000
    407       8.6959      0.00000
    408       8.7030      0.00000
    409       8.7124      0.00000
    410       8.7146      0.00000
    411       8.7380      0.00000
    412       8.7452      0.00000
    413       8.7558      0.00000
    414       8.7623      0.00000
    415       8.7689      0.00000
    416       8.7701      0.00000
    417       8.7708      0.00000
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    421       8.7803      0.00000
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    443       8.8734      0.00000
    444       8.8790      0.00000
    445       8.8800      0.00000
    446       8.8861      0.00000
    447       8.8865      0.00000
    448       8.8874      0.00000
    449       8.8960      0.00000
    450       8.9019      0.00000
    451       8.9037      0.00000
    452       8.9283      0.00000
    453       8.9359      0.00000
    454       8.9502      0.00000
    455       8.9512      0.00000
    456       8.9609      0.00000
    457       8.9634      0.00000
    458       8.9652      0.00000
    459       8.9716      0.00000
    460       8.9747      0.00000
    461       8.9776      0.00000
    462       8.9792      0.00000
    463       8.9812      0.00000
    464       8.9847      0.00000
 Fermi energy:         7.9388438754

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5294      1.00000
      2     -30.3875      1.00000
      3     -30.3863      1.00000
      4     -30.3788      1.00000
      5     -30.3756      1.00000
      6     -30.3719      1.00000
      7     -30.3419      1.00000
      8     -30.3172      1.00000
      9     -30.3146      1.00000
     10     -30.3116      1.00000
     11     -30.3097      1.00000
     12     -30.3018      1.00000
     13     -30.2985      1.00000
     14     -30.2858      1.00000
     15     -30.2811      1.00000
     16     -30.2776      1.00000
     17     -30.2701      1.00000
     18     -30.2624      1.00000
     19     -30.2619      1.00000
     20     -30.2576      1.00000
     21     -30.2518      1.00000
     22     -30.2266      1.00000
     23     -30.2189      1.00000
     24     -30.2110      1.00000
     25     -30.2070      1.00000
     26     -30.1907      1.00000
     27     -30.1888      1.00000
     28     -30.1852      1.00000
     29     -30.1777      1.00000
     30     -30.1647      1.00000
     31     -28.3532      1.00000
     32     -27.9268      1.00000
     33     -16.1041      1.00000
     34     -16.0431      1.00000
     35     -16.0386      1.00000
     36     -15.7737      1.00000
     37     -15.6937      1.00000
     38     -15.6855      1.00000
     39     -15.6775      1.00000
     40     -15.4119      1.00000
     41     -15.3123      1.00000
     42     -15.2966      1.00000
     43     -15.2799      1.00000
     44     -15.2735      1.00000
     45     -15.2546      1.00000
     46     -15.2501      1.00000
     47     -15.2386      1.00000
     48     -15.2121      1.00000
     49     -15.1812      1.00000
     50     -15.1773      1.00000
     51     -15.1628      1.00000
     52     -15.1622      1.00000
     53     -15.1575      1.00000
     54     -15.1480      1.00000
     55     -15.1418      1.00000
     56     -15.1391      1.00000
     57     -15.1387      1.00000
     58     -15.1343      1.00000
     59     -15.1170      1.00000
     60     -15.1059      1.00000
     61     -15.1002      1.00000
     62     -15.0947      1.00000
     63     -15.0752      1.00000
     64     -15.0164      1.00000
     65     -15.0067      1.00000
     66     -14.9242      1.00000
     67     -14.8956      1.00000
     68     -14.8718      1.00000
     69     -14.5854      1.00000
     70     -14.4447      1.00000
     71     -14.4410      1.00000
     72     -14.4312      1.00000
     73     -14.3774      1.00000
     74     -14.3463      1.00000
     75     -14.3438      1.00000
     76     -14.3163      1.00000
     77     -14.2687      1.00000
     78     -14.2642      1.00000
     79     -14.2575      1.00000
     80     -14.2284      1.00000
     81     -13.8387      1.00000
     82     -13.2826      1.00000
     83     -13.1847      1.00000
     84     -13.1721      1.00000
     85     -13.1564      1.00000
     86     -13.1557      1.00000
     87     -13.1188      1.00000
     88     -13.1149      1.00000
     89     -12.9949      1.00000
     90     -12.7777      1.00000
     91     -12.7755      1.00000
     92     -12.7618      1.00000
     93     -12.7375      1.00000
     94     -12.7359      1.00000
     95     -12.3365      1.00000
     96     -12.0673      1.00000
     97     -12.0640      1.00000
     98     -12.0398      1.00000
     99     -12.0390      1.00000
    100     -12.0360      1.00000
    101     -12.0345      1.00000
    102     -12.0015      1.00000
    103     -11.9812      1.00000
    104     -11.9673      1.00000
    105     -11.9503      1.00000
    106     -11.8953      1.00000
    107     -11.8765      1.00000
    108     -11.7096      1.00000
    109     -11.7004      1.00000
    110     -11.6967      1.00000
    111     -11.6888      1.00000
    112     -11.6773      1.00000
    113     -11.6718      1.00000
    114     -11.6617      1.00000
    115     -11.6608      1.00000
    116     -11.6605      1.00000
    117     -11.6473      1.00000
    118     -11.6376      1.00000
    119     -11.6235      1.00000
    120     -11.6229      1.00000
    121     -11.6147      1.00000
    122     -11.6130      1.00000
    123     -11.6059      1.00000
    124     -11.6040      1.00000
    125     -11.6000      1.00000
    126     -11.5933      1.00000
    127     -11.5930      1.00000
    128     -11.5907      1.00000
    129     -11.5902      1.00000
    130     -11.5883      1.00000
    131     -11.5809      1.00000
    132     -11.5660      1.00000
    133     -11.5616      1.00000
    134     -11.3988      1.00000
    135     -11.3836      1.00000
    136     -11.3479      1.00000
    137     -11.3243      1.00000
    138     -11.0426      1.00000
    139     -10.9997      1.00000
    140     -10.9325      1.00000
    141     -10.9289      1.00000
    142     -10.6854      1.00000
    143     -10.3804      1.00000
    144     -10.0778      1.00000
    145     -10.0727      1.00000
    146     -10.0515      1.00000
    147     -10.0287      1.00000
    148     -10.0156      1.00000
    149      -9.9832      1.00000
    150      -9.9634      1.00000
    151      -9.9367      1.00000
    152      -9.9360      1.00000
    153      -9.9095      1.00000
    154      -9.8477      1.00000
    155      -9.6496      1.00000
    156      -9.6077      1.00000
    157      -9.5704      1.00000
    158      -9.5660      1.00000
    159      -9.5587      1.00000
    160      -9.5178      1.00000
    161      -9.5091      1.00000
    162      -9.4984      1.00000
    163      -9.4967      1.00000
    164      -9.4435      1.00000
    165      -9.4336      1.00000
    166      -9.4276      1.00000
    167      -9.4179      1.00000
    168      -9.3708      1.00000
    169      -9.3687      1.00000
    170      -9.3531      1.00000
    171      -9.2943      1.00000
    172      -9.2889      1.00000
    173      -9.2742      1.00000
    174      -9.2522      1.00000
    175      -9.2418      1.00000
    176      -9.2287      1.00000
    177      -9.2125      1.00000
    178      -9.1616      1.00000
    179      -9.0230      1.00000
    180      -9.0174      1.00000
    181      -9.0126      1.00000
    182      -8.8740      1.00000
    183      -8.8690      1.00000
    184      -8.7848      1.00000
    185      -8.6091      1.00000
    186      -8.4313      1.00000
    187      -8.4111      1.00000
    188      -8.4087      1.00000
    189      -7.7813      1.00000
    190      -7.6762      1.00000
    191      -7.6686      1.00000
    192       0.2617      1.00000
    193       0.2629      1.00000
    194       0.2680      1.00000
    195       0.2694      1.00000
    196       0.2757      1.00000
    197       0.2869      1.00000
    198       1.1699      1.00000
    199       1.1892      1.00000
    200       1.1923      1.00000
    201       1.2022      1.00000
    202       1.2199      1.00000
    203       1.2500      1.00000
    204       1.2528      1.00000
    205       1.2565      1.00000
    206       1.2614      1.00000
    207       1.2624      1.00000
    208       1.2891      1.00000
    209       1.3237      1.00000
    210       1.3263      1.00000
    211       1.3315      1.00000
    212       1.3436      1.00000
    213       1.3456      1.00000
    214       1.3520      1.00000
    215       1.3591      1.00000
    216       1.3747      1.00000
    217       1.3750      1.00000
    218       1.3870      1.00000
    219       1.4039      1.00000
    220       1.4254      1.00000
    221       1.4597      1.00000
    222       1.4637      1.00000
    223       1.4681      1.00000
    224       1.5879      1.00000
    225       1.5930      1.00000
    226       1.6024      1.00000
    227       1.6301      1.00000
    228       1.6323      1.00000
    229       1.6385      1.00000
    230       1.6406      1.00000
    231       1.6454      1.00000
    232       1.6750      1.00000
    233       1.6779      1.00000
    234       1.6832      1.00000
    235       1.6857      1.00000
    236       1.6951      1.00000
    237       1.6960      1.00000
    238       1.7195      1.00000
    239       1.7225      1.00000
    240       1.7269      1.00000
    241       1.7287      1.00000
    242       1.7429      1.00000
    243       1.7460      1.00000
    244       1.7939      1.00000
    245       1.8149      1.00000
    246       1.8217      1.00000
    247       1.8614      1.00000
    248       1.8730      1.00000
    249       1.8982      1.00000
    250       1.9134      1.00000
    251       1.9817      1.00000
    252       1.9864      1.00000
    253       2.0115      1.00000
    254       2.0149      1.00000
    255       2.0302      1.00000
    256       2.0407      1.00000
    257       2.0966      1.00000
    258       2.1062      1.00000
    259       2.1311      1.00000
    260       2.1510      1.00000
    261       2.1881      1.00000
    262       2.1910      1.00000
    263       2.2430      1.00000
    264       2.2514      1.00000
    265       2.2548      1.00000
    266       2.4904      1.00000
    267       2.4992      1.00000
    268       2.5071      1.00000
    269       2.5120      1.00000
    270       2.5166      1.00000
    271       2.5201      1.00000
    272       2.5416      1.00000
    273       2.5506      1.00000
    274       2.5651      1.00000
    275       2.6676      1.00000
    276       2.6880      1.00000
    277       2.6984      1.00000
    278       2.8854      1.00000
    279       2.9636      1.00000
    280       2.9741      1.00000
    281       2.9807      1.00000
    282       3.0052      1.00000
    283       3.0185      1.00000
    284       3.0361      1.00000
    285       3.0454      1.00000
    286       3.0740      1.00000
    287       3.0876      1.00000
    288       3.1170      1.00000
    289       3.1347      1.00000
    290       3.1352      1.00000
    291       3.1630      1.00000
    292       3.1841      1.00000
    293       3.1953      1.00000
    294       3.2025      1.00000
    295       3.2191      1.00000
    296       3.2386      1.00000
    297       3.2396      1.00000
    298       3.2725      1.00000
    299       3.2785      1.00000
    300       3.2839      1.00000
    301       3.3028      1.00000
    302       3.3085      1.00000
    303       3.3105      1.00000
    304       3.3247      1.00000
    305       3.3291      1.00000
    306       3.3350      1.00000
    307       3.3406      1.00000
    308       3.3635      1.00000
    309       3.3658      1.00000
    310       3.3799      1.00000
    311       3.3822      1.00000
    312       3.3901      1.00000
    313       3.4459      1.00000
    314       3.4499      1.00000
    315       3.4611      1.00000
    316       3.4624      1.00000
    317       3.4731      1.00000
    318       3.5220      1.00000
    319       3.5243      1.00000
    320       3.5338      1.00000
    321       3.5536      1.00000
    322       3.5811      1.00000
    323       3.6047      1.00000
    324       3.6144      1.00000
    325       3.6245      1.00000
    326       3.6305      1.00000
    327       3.6718      1.00000
    328       3.7139      1.00000
    329       3.7243      1.00000
    330       3.7367      1.00000
    331       3.7500      1.00000
    332       3.7919      1.00000
    333       3.7939      1.00000
    334       3.8038      1.00000
    335       3.8417      1.00000
    336       3.8478      1.00000
    337       3.8496      1.00000
    338       3.8724      1.00000
    339       3.8764      1.00000
    340       3.8807      1.00000
    341       3.8842      1.00000
    342       3.9054      1.00000
    343       3.9075      1.00000
    344       3.9081      1.00000
    345       3.9112      1.00000
    346       3.9146      1.00000
    347       3.9366      1.00000
    348       3.9456      1.00000
    349       3.9485      1.00000
    350       3.9836      1.00000
    351       4.0008      1.00000
    352       4.0061      1.00000
    353       4.0161      1.00000
    354       4.0962      1.00000
    355       4.1053      1.00000
    356       4.1102      1.00000
    357       4.3193      1.00000
    358       4.3624      1.00000
    359       4.3936      1.00000
    360       4.4049      1.00000
    361       4.4063      1.00000
    362       4.4214      1.00000
    363       4.4419      1.00000
    364       4.4510      1.00000
    365       4.4635      1.00000
    366       4.4674      1.00000
    367       4.4692      1.00000
    368       4.4842      1.00000
    369       4.6443      1.00000
    370       4.6459      1.00000
    371       4.6528      1.00000
    372       4.7087      1.00000
    373       4.7275      1.00000
    374       4.7286      1.00000
    375       4.7299      1.00000
    376       4.7418      1.00000
    377       4.7631      1.00000
    378       4.7760      1.00000
    379       4.7808      1.00000
    380       4.7891      1.00000
    381       7.7089      1.00000
    382       8.4644      0.00000
    383       8.4669      0.00000
    384       8.4820      0.00000
    385       8.4940      0.00000
    386       8.5515      0.00000
    387       8.5648      0.00000
    388       8.5652      0.00000
    389       8.5705      0.00000
    390       8.5714      0.00000
    391       8.5877      0.00000
    392       8.6214      0.00000
    393       8.6298      0.00000
    394       8.6390      0.00000
    395       8.6427      0.00000
    396       8.6430      0.00000
    397       8.6491      0.00000
    398       8.6526      0.00000
    399       8.6530      0.00000
    400       8.6546      0.00000
    401       8.6552      0.00000
    402       8.6590      0.00000
    403       8.6753      0.00000
    404       8.6771      0.00000
    405       8.6802      0.00000
    406       8.6833      0.00000
    407       8.6957      0.00000
    408       8.7033      0.00000
    409       8.7117      0.00000
    410       8.7152      0.00000
    411       8.7380      0.00000
    412       8.7453      0.00000
    413       8.7560      0.00000
    414       8.7625      0.00000
    415       8.7688      0.00000
    416       8.7702      0.00000
    417       8.7711      0.00000
    418       8.7739      0.00000
    419       8.7760      0.00000
    420       8.7768      0.00000
    421       8.7803      0.00000
    422       8.7833      0.00000
    423       8.7845      0.00000
    424       8.7864      0.00000
    425       8.7882      0.00000
    426       8.7891      0.00000
    427       8.7914      0.00000
    428       8.7921      0.00000
    429       8.7952      0.00000
    430       8.8025      0.00000
    431       8.8085      0.00000
    432       8.8133      0.00000
    433       8.8199      0.00000
    434       8.8222      0.00000
    435       8.8246      0.00000
    436       8.8311      0.00000
    437       8.8395      0.00000
    438       8.8440      0.00000
    439       8.8554      0.00000
    440       8.8565      0.00000
    441       8.8655      0.00000
    442       8.8663      0.00000
    443       8.8734      0.00000
    444       8.8791      0.00000
    445       8.8801      0.00000
    446       8.8860      0.00000
    447       8.8863      0.00000
    448       8.8873      0.00000
    449       8.8960      0.00000
    450       8.9020      0.00000
    451       8.9037      0.00000
    452       8.9282      0.00000
    453       8.9361      0.00000
    454       8.9502      0.00000
    455       8.9511      0.00000
    456       8.9608      0.00000
    457       8.9635      0.00000
    458       8.9652      0.00000
    459       8.9717      0.00000
    460       8.9750      0.00000
    461       8.9772      0.00000
    462       8.9793      0.00000
    463       8.9813      0.00000
    464       8.9854      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
 21.750 -16.324  -0.009  -0.010   0.011   0.006   0.006  -0.007
-16.324   8.070   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.583   0.004  -0.002  -5.313  -0.003   0.002
 -0.010   0.005   0.004  10.584  -0.001  -0.003  -5.313   0.002
  0.011  -0.005  -0.002  -0.001  10.584   0.002   0.002  -5.315
  0.006  -0.003  -5.313  -0.003   0.002  14.045   0.002  -0.002
  0.006  -0.004  -0.003  -5.313   0.002   0.002  14.045  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.001   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.002   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000  -0.000  -0.003   0.006   0.003   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.006   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002   0.000  -0.002   0.002  -0.000
  0.001  -0.001   0.001  -0.016   0.001  -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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002   0.000  -0.002   0.002  -0.000
  0.001  -0.001   0.001  -0.015   0.001  -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  -0.001  -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
 21.745 -16.320  -0.009  -0.010   0.011   0.006   0.006  -0.007
-16.320   8.067   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.580   0.003  -0.001  -5.310  -0.002   0.002
 -0.010   0.005   0.003  10.581  -0.001  -0.002  -5.311   0.002
  0.011  -0.005  -0.001  -0.001  10.580   0.002   0.002  -5.312
  0.006  -0.003  -5.310  -0.002   0.002  14.043   0.002  -0.002
  0.006  -0.004  -0.002  -5.311   0.002   0.002  14.043  -0.002
 -0.007   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.001   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.001   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.003   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.007  -0.008   0.010   0.002   0.003  -0.003  -0.009   0.025  -0.002  -0.008   0.006  -0.001   0.005  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.000   0.000   0.005  -0.002   0.002  -0.001  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060  -0.000  -0.000  -0.082   0.000  -0.001  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000  -0.000   2.061   0.000   0.000  -0.083  -0.007  -0.001  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.003  -0.000  -0.082   0.000   0.000   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.004  -0.001   0.001   0.000  -0.000
  0.000  -0.009   0.005  -0.001  -0.007  -0.003   0.000   0.003   0.768  -0.005   0.003   0.032  -0.002   0.151  -0.001   0.001
  0.000   0.025  -0.002  -0.003  -0.001   0.002   0.002   0.000  -0.005   0.763  -0.006  -0.007   0.006  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.003  -0.006   0.265  -0.001  -0.002   0.001  -0.001   0.047
  0.000  -0.008  -0.001   0.006  -0.008   0.000  -0.003   0.004   0.032  -0.007  -0.001   0.769  -0.003   0.007  -0.001  -0.000
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.151  -0.001   0.001   0.007  -0.000   0.031  -0.000   0.000
  0.001   0.005   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.001   0.001  -0.000   0.031  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.001   0.047  -0.000  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.007  -0.001  -0.000   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.069   0.262   0.016  -0.008  -0.165  -0.013   0.004   0.042  -0.054   0.024  -0.004  -0.039   0.008  -0.011   0.004
  0.001  -0.007  -0.002  -0.004   0.024   0.002   0.004  -0.029  -0.088   0.099  -0.002  -0.083  -0.003  -0.018   0.020  -0.000
 -0.003  -0.010   0.186  -0.009   0.003  -0.123  -0.003   0.000   0.027  -0.001  -0.012  -0.004  -0.006   0.005   0.001  -0.002
 -0.001   0.063  -0.010  -0.318   0.003   0.015   0.204  -0.002   0.003   0.041  -0.024  -0.047   0.030   0.001   0.007  -0.004
 -0.000   0.040   0.003  -0.009   0.183   0.000   0.003  -0.123  -0.007  -0.003   0.032  -0.013   0.004  -0.001  -0.001   0.006
  0.006  -0.039   0.014   0.015  -0.008  -0.004  -0.005   0.003  -0.002  -0.031   0.006   0.011  -0.033  -0.001  -0.007   0.001
 -0.001  -0.042   0.006  -0.002  -0.233  -0.003   0.000   0.158   0.012   0.000   0.007   0.009   0.023   0.002  -0.000   0.001
 -0.005   0.078  -0.330  -0.021   0.011   0.188   0.015  -0.005  -0.049   0.061  -0.027   0.003   0.045  -0.009   0.012  -0.005
 -0.001   0.007   0.004   0.006  -0.033  -0.003  -0.005   0.032   0.098  -0.110   0.002   0.093   0.002   0.020  -0.022   0.000
  0.003   0.013  -0.236   0.009  -0.003   0.140   0.003  -0.000  -0.031   0.003   0.013   0.004   0.007  -0.006  -0.001   0.002
  0.002  -0.072   0.015   0.402  -0.005  -0.016  -0.233   0.002  -0.002  -0.047   0.028   0.054  -0.035  -0.001  -0.008   0.005
  0.001  -0.045  -0.002   0.011  -0.233  -0.000  -0.004   0.141   0.010   0.003  -0.035   0.015  -0.005   0.001   0.001  -0.006
 -0.006   0.042  -0.016  -0.017   0.009   0.005   0.005  -0.003   0.002   0.034  -0.007  -0.012   0.038   0.001   0.007  -0.001
  0.000   0.048  -0.008   0.001   0.297   0.003   0.000  -0.180  -0.015  -0.000  -0.008  -0.012  -0.025  -0.003   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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -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   0.001  -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   0.948   0.786   9.612
    2        2.032   5.847   0.947   0.786   9.612
    3        2.032   5.846   0.945   0.784   9.608
    4        2.031   5.846   0.942   0.780   9.599
    5        2.030   5.845   0.934   0.776   9.585
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.941   0.780   9.599
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.737   1.178   9.801
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.929   0.773   9.576
   12        2.030   5.844   0.929   0.774   9.577
   13        2.031   5.846   0.940   0.779   9.597
   14        2.032   5.847   0.948   0.786   9.613
   15        2.032   5.847   0.948   0.786   9.613
   16        2.031   5.845   0.938   0.779   9.592
   17        2.073   5.814   0.737   1.178   9.801
   18        2.031   5.845   0.939   0.779   9.595
   19        2.032   5.847   0.951   0.785   9.615
   20        2.042   5.840   1.024   0.813   9.718
   21        2.042   5.840   1.025   0.813   9.719
   22        2.032   5.847   0.952   0.785   9.617
   23        2.032   5.847   0.948   0.783   9.610
   24        2.031   5.844   0.939   0.780   9.594
   25        2.032   5.847   0.949   0.784   9.611
   26        2.032   5.847   0.946   0.785   9.610
   27        2.030   5.844   0.930   0.774   9.577
   28        2.030   5.844   0.929   0.774   9.577
   29        2.032   5.847   0.949   0.783   9.611
   30        2.031   5.843   0.939   0.780   9.593
   31        2.032   5.847   0.949   0.784   9.612
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.577   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.087
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.081
   41        1.576   3.505   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.501   0.000   0.000   5.078
   46        1.577   3.512   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.086
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.082
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   3.507   0.000   0.000   5.083
   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.507   0.000   0.000   5.083
   66        1.576   3.504   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.085
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.507   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.071
   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   3.484   0.000   0.000   5.058
   84        1.579   3.522   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   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   5.081
   90        1.577   3.508   0.000   0.000   5.086
   91        1.577   3.503   0.000   0.000   5.080
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.885  25.841 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.010   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.884   0.892
   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  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.884  -0.892
   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  -0.000
   21       -0.000  -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000  -0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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   0.000   0.000   0.000   0.000
   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   0.000   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      0.0747: real time      0.0747
    FORLOC:  cpu time      0.0176: real time      0.0180
    FORHF :  cpu time     54.4818: real time     54.5130
    FORNL :  cpu time      0.6521: real time      0.6530
    STRESS:  cpu time      1.9741: real time      1.9768
    FORCOR:  cpu time      0.2905: real time      0.2905
    FORHAR:  cpu time      0.0270: real time      0.0274
    MIXING:  cpu time      0.0014: real time      0.0014
    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  -18354.55079-18355.74909-18364.09461    14.49633     1.00190     4.85588
  Hartree  3586.31226  3585.70188  3585.02689    -2.31210     0.44806     2.08117
  E(xc)   -2770.20424 -2770.20712 -2770.22379     0.13991     0.00215     0.01049
  Local   -1465.31752 -1463.54537 -1453.88943   -10.21804    -1.39883    -6.87519
  n-local   724.69307   724.88714   724.86683    -1.64893    -0.11913    -0.19859
  augment  -572.51553  -572.51242  -572.90152    -1.58533    -0.00677    -0.01813
  Kinetic 15511.39525 15511.39589 15510.41699     1.57023     0.03249     0.16740
  Fock     -982.54473  -982.54229  -981.60889     1.75618    -0.04793    -0.10576
  -------------------------------------------------------------------------------------
  Total      37.43986    37.60071    37.76457     2.19824    -0.08806    -0.08274
  in kB      48.53784    48.74637    48.95881     2.84985    -0.11416    -0.10727
  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
 -----------------------------------------------------------------------------------------------
   -.590E+00 -.190E+02 -.176E+02   0.164E+00 0.194E+02 0.180E+02   0.326E+00 -.282E+00 -.300E+00   -.219E-03 -.172E-03 -.147E-02
   0.189E+02 0.108E+01 -.171E+02   -.192E+02 -.627E+00 0.175E+02   0.258E+00 -.354E+00 -.311E+00   0.659E-03 0.369E-03 -.238E-02
   0.194E+02 -.192E+02 -.194E+01   -.196E+02 0.195E+02 0.222E+01   0.226E+00 -.260E+00 -.210E+00   0.649E-04 -.101E-02 0.199E-02
   -.455E+01 -.504E+01 -.267E+01   0.456E+01 0.505E+01 0.289E+01   -.520E-02 -.110E-01 -.167E+00   0.168E-02 -.590E-03 -.257E-02
   -.380E+02 -.388E+02 -.415E+02   0.379E+02 0.386E+02 0.419E+02   0.132E+00 0.148E+00 -.356E+00   -.899E-03 0.443E-03 -.683E-03
   0.394E+02 0.395E+02 -.408E+02   -.392E+02 -.392E+02 0.413E+02   -.160E+00 -.179E+00 -.365E+00   -.638E-03 0.114E-02 -.161E-02
   0.464E+01 0.507E+01 -.301E+01   -.464E+01 -.504E+01 0.321E+01   0.986E-02 -.283E-01 -.158E+00   0.125E-02 -.187E-03 -.125E-02
   -.429E+02 -.432E+02 -.397E+02   0.426E+02 0.430E+02 0.388E+02   0.255E+00 0.177E+00 0.710E+00   -.158E-03 -.395E-03 0.637E-03
   0.115E+03 -.115E+03 -.115E+03   -.115E+03 0.115E+03 0.116E+03   -.205E+00 0.212E+00 0.306E+00   -.291E-03 -.115E-03 0.119E-02
   0.430E+02 0.429E+02 -.402E+02   -.427E+02 -.426E+02 0.392E+02   -.164E+00 -.275E+00 0.723E+00   -.777E-03 0.154E-02 0.740E-03
   0.375E+02 -.457E+02 0.391E+02   -.368E+02 0.453E+02 -.391E+02   -.546E+00 0.241E+00 -.745E-01   0.819E-03 -.122E-02 -.168E-03
   0.462E+02 -.373E+02 0.394E+02   -.459E+02 0.366E+02 -.393E+02   -.249E+00 0.545E+00 -.796E-01   -.110E-02 -.547E-03 0.430E-05
   0.573E+01 -.555E+01 0.732E+01   -.574E+01 0.555E+01 -.711E+01   0.775E-02 -.742E-02 -.165E+00   -.205E-04 0.506E-05 -.402E-03
   -.197E+02 0.102E+00 -.173E+02   0.200E+02 -.520E+00 0.177E+02   -.245E+00 0.317E+00 -.305E+00   0.998E-03 0.100E-02 -.166E-02
   0.341E+00 0.195E+02 -.171E+02   0.720E-01 -.198E+02 0.175E+02   -.317E+00 0.245E+00 -.308E+00   -.160E-02 -.217E-03 -.215E-02
   -.433E+02 -.414E+02 -.396E+02   0.430E+02 0.412E+02 0.387E+02   0.173E+00 0.196E+00 0.710E+00   0.771E-03 -.697E-03 0.143E-03
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.115E+03   0.214E+00 -.195E+00 0.307E+00   -.244E-03 0.264E-03 0.216E-03
   0.420E+02 0.433E+02 -.396E+02   -.417E+02 -.431E+02 0.387E+02   -.230E+00 -.175E+00 0.707E+00   0.617E-03 -.457E-03 0.212E-02
   -.118E+02 -.121E+02 -.263E+00   0.118E+02 0.121E+02 -.274E+00   0.472E-01 0.329E-01 0.409E+00   -.967E-03 0.351E-03 -.999E-03
   -.118E+03 -.118E+03 0.113E+03   0.117E+03 0.117E+03 -.112E+03   0.109E+01 0.108E+01 -.843E+00   0.137E-03 -.477E-03 0.284E-03
   0.118E+03 0.118E+03 0.113E+03   -.117E+03 -.117E+03 -.112E+03   -.107E+01 -.107E+01 -.831E+00   -.158E-02 0.986E-03 0.281E-03
   0.117E+02 0.119E+02 -.203E+00   -.116E+02 -.118E+02 -.332E+00   -.434E-01 -.578E-01 0.404E+00   -.177E-02 0.159E-02 -.153E-02
   -.268E+01 -.124E+02 0.141E+02   0.307E+01 0.124E+02 -.140E+02   -.304E+00 0.316E-01 -.136E+00   -.787E-03 -.134E-02 0.194E-02
   0.412E+02 -.413E+02 0.470E+02   -.404E+02 0.406E+02 -.461E+02   -.569E+00 0.566E+00 -.726E+00   0.612E-03 -.338E-03 -.330E-03
   0.127E+02 0.292E+01 0.139E+02   -.126E+02 -.333E+01 -.137E+02   -.647E-01 0.316E+00 -.128E+00   -.197E-04 0.202E-06 0.166E-02
   -.189E+02 0.194E+02 -.228E+01   0.192E+02 -.197E+02 0.254E+01   -.237E+00 0.212E+00 -.192E+00   0.127E-03 -.101E-03 0.676E-04
   -.457E+02 0.382E+02 0.394E+02   0.454E+02 -.374E+02 -.393E+02   0.239E+00 -.578E+00 -.859E-01   0.366E-03 -.215E-03 0.944E-03
   -.373E+02 0.458E+02 0.385E+02   0.367E+02 -.455E+02 -.384E+02   0.534E+00 -.247E+00 -.577E-01   0.159E-02 -.100E-02 0.122E-02
   -.132E+02 -.212E+01 0.138E+02   0.131E+02 0.254E+01 -.136E+02   0.781E-01 -.329E+00 -.132E+00   0.154E-03 0.535E-03 0.147E-02
   -.415E+02 0.418E+02 0.468E+02   0.407E+02 -.410E+02 -.459E+02   0.579E+00 -.613E+00 -.726E+00   -.607E-03 0.148E-02 0.131E-02
   0.253E+01 0.129E+02 0.140E+02   -.294E+01 -.128E+02 -.139E+02   0.316E+00 -.811E-01 -.137E+00   -.171E-02 -.420E-03 -.350E-03
   -.542E+01 0.600E+01 0.710E+01   0.544E+01 -.600E+01 -.690E+01   -.189E-01 -.138E-01 -.155E+00   0.119E-02 0.108E-02 0.294E-02
   -.101E+00 -.619E+00 0.366E+01   0.131E+00 0.699E+00 -.383E+01   -.353E-01 -.834E-01 0.152E+00   -.605E-03 0.310E-03 -.119E-03
   -.398E+02 0.401E+02 0.894E+01   0.405E+02 -.409E+02 -.922E+01   -.642E+00 0.668E+00 0.228E+00   0.174E-03 0.123E-03 0.444E-03
   -.282E+02 -.106E+02 0.269E+02   0.281E+02 0.115E+02 -.270E+02   0.532E-01 -.770E+00 0.105E+00   -.878E-04 -.379E-03 0.891E-03
   0.269E+02 0.277E+02 0.148E+02   -.268E+02 -.277E+02 -.160E+02   -.595E-01 -.193E-01 0.106E+01   0.717E-04 -.480E-03 0.509E-03
   0.229E-01 -.719E+00 0.592E+01   -.990E-02 0.801E+00 -.649E+01   -.141E-01 -.907E-01 0.494E+00   -.565E-03 0.347E-03 0.203E-03
   -.268E+02 -.274E+02 0.141E+02   0.267E+02 0.274E+02 -.153E+02   0.966E-01 0.540E-01 0.987E+00   -.509E-03 -.153E-03 0.475E-03
   0.282E+02 0.115E+02 0.274E+02   -.282E+02 -.124E+02 -.275E+02   -.334E-02 0.814E+00 0.142E+00   -.146E-03 -.355E-03 0.341E-03
   0.144E+01 0.753E+01 0.802E+01   -.187E+01 -.749E+01 -.816E+01   0.356E+00 -.370E-01 0.123E+00   -.188E-03 0.529E-03 0.985E-04
   -.781E+01 -.163E+01 0.781E+01   0.778E+01 0.208E+01 -.790E+01   0.252E-01 -.407E+00 0.974E-01   0.639E-03 -.212E-03 0.312E-03
   0.104E+00 0.292E+00 -.222E+01   -.103E+00 -.309E+00 0.247E+01   -.120E-01 -.830E-02 -.227E+00   0.801E-03 0.156E-02 -.911E-03
   -.834E+01 0.816E+01 -.712E+01   0.830E+01 -.809E+01 0.785E+01   0.467E-01 -.708E-01 -.637E+00   0.330E-03 0.140E-02 -.135E-03
   -.411E+02 -.510E+01 -.393E+02   0.419E+02 0.507E+01 0.400E+02   -.742E+00 0.172E-01 -.537E+00   0.227E-03 0.177E-03 -.100E-02
   0.594E-01 -.432E+00 0.316E+01   -.469E-01 0.440E+00 -.331E+01   -.135E-01 -.190E-01 0.127E+00   0.236E-03 -.133E-02 0.792E-03
   0.396E+02 -.398E+02 0.918E+01   -.404E+02 0.406E+02 -.947E+01   0.668E+00 -.644E+00 0.238E+00   0.422E-03 -.130E-02 -.461E-03
   0.109E+02 0.282E+02 0.271E+02   -.117E+02 -.282E+02 -.272E+02   0.736E+00 -.367E-01 0.125E+00   0.124E-03 -.226E-03 0.915E-03
   0.764E+01 0.169E+01 0.767E+01   -.764E+01 -.220E+01 -.778E+01   0.207E-02 0.433E+00 0.955E-01   -.399E-03 0.367E-03 -.179E-03
   -.143E+01 -.729E+01 0.790E+01   0.187E+01 0.725E+01 -.801E+01   -.393E+00 0.233E-01 0.102E+00   -.222E-03 0.689E-03 0.368E-03
   0.836E-01 -.776E+00 -.536E+01   -.822E-01 0.844E+00 0.666E+01   -.242E-02 -.746E-01 -.113E+01   -.343E-03 -.648E-04 0.495E-03
   0.743E+01 0.715E+01 0.119E+01   -.741E+01 -.708E+01 -.149E+01   -.198E-01 -.638E-01 0.252E+00   0.328E-03 -.215E-03 0.113E-03
   0.373E+00 -.687E-01 0.695E+00   -.392E+00 0.553E-01 -.764E+00   0.998E-02 -.148E-01 0.522E-01   0.942E-03 0.151E-02 -.952E-03
   -.704E+01 -.768E+01 0.834E+00   0.696E+01 0.766E+01 -.109E+01   0.835E-01 -.342E-02 0.217E+00   0.119E-03 -.117E-02 -.406E-04
   0.406E+02 0.572E+01 -.392E+02   -.414E+02 -.568E+01 0.398E+02   0.713E+00 -.547E-01 -.481E+00   -.339E-03 0.356E-03 -.757E-03
   -.629E+01 0.722E+01 -.697E+01   0.684E+01 -.711E+01 0.679E+01   -.480E+00 -.112E+00 0.160E+00   -.892E-03 0.275E-03 -.694E-03
   -.785E+01 0.643E+01 -.724E+01   0.781E+01 -.698E+01 0.710E+01   0.435E-01 0.470E+00 0.130E+00   0.158E-03 0.390E-03 -.164E-02
   -.102E+02 -.281E+02 0.267E+02   0.110E+02 0.280E+02 -.268E+02   -.717E+00 0.158E-01 0.929E-01   -.475E-03 -.111E-02 0.901E-03
   0.244E+00 -.489E+00 -.230E+01   -.258E+00 0.531E+00 0.258E+01   0.531E-02 -.491E-01 -.251E+00   -.532E-03 -.536E-03 -.721E-03
   0.830E+01 -.831E+01 -.708E+01   -.831E+01 0.830E+01 0.781E+01   0.875E-02 -.128E-02 -.649E+00   -.127E-02 -.208E-03 -.136E-02
   0.530E+01 0.410E+02 -.391E+02   -.526E+01 -.419E+02 0.397E+02   -.449E-01 0.733E+00 -.486E+00   -.380E-03 0.241E-03 0.671E-04
   0.750E+01 -.704E+01 -.683E+01   -.745E+01 0.761E+01 0.665E+01   -.416E-01 -.509E+00 0.162E+00   -.205E-03 0.288E-03 -.453E-03
   0.640E+01 -.813E+01 -.712E+01   -.691E+01 0.815E+01 0.697E+01   0.440E+00 -.266E-01 0.133E+00   0.473E-03 0.136E-03 -.370E-03
   -.583E+01 -.406E+02 -.396E+02   0.586E+01 0.415E+02 0.402E+02   -.114E-01 -.709E+00 -.526E+00   0.666E-03 -.522E-03 -.480E-03
   0.153E+02 -.155E+02 -.169E+02   -.146E+02 0.148E+02 0.163E+02   -.604E+00 0.577E+00 0.501E+00   -.388E-03 0.351E-03 -.156E-03
   0.141E+00 -.388E+00 -.176E+02   -.160E+00 0.446E+00 0.176E+02   0.920E-02 -.718E-01 -.112E-01   0.375E-03 0.612E-03 -.932E-03
   0.261E+01 -.183E+02 0.194E+01   -.255E+01 0.185E+02 -.196E+01   -.585E-01 -.211E+00 0.167E-01   0.488E-03 -.409E-03 0.600E-03
   -.186E+02 -.190E+02 -.138E+02   0.187E+02 0.190E+02 0.134E+02   -.862E-01 -.734E-01 0.353E+00   0.230E-03 0.114E-02 0.203E-03
   0.582E+00 0.387E+00 -.884E+02   -.628E+00 -.407E+00 0.897E+02   0.366E-01 0.102E-01 -.107E+01   -.116E-03 -.595E-03 0.652E-03
   0.186E+02 0.182E+02 -.145E+02   -.187E+02 -.183E+02 0.142E+02   0.987E-01 0.405E-01 0.296E+00   -.143E-03 0.348E-04 0.668E-03
   0.772E-01 -.546E+00 -.241E+01   -.636E-01 0.591E+00 0.236E+01   -.143E-01 -.590E-01 0.487E-01   -.516E-03 0.781E-03 -.117E-02
   -.194E+02 -.794E+02 0.203E+02   0.206E+02 0.795E+02 -.214E+02   -.103E+01 -.469E-01 0.956E+00   0.257E-03 -.853E-03 0.954E-03
   0.797E+02 0.201E+02 0.196E+02   -.797E+02 -.214E+02 -.207E+02   0.392E-01 0.106E+01 0.908E+00   -.103E-03 -.105E-02 -.354E-03
   -.201E+01 0.171E+02 0.176E+01   0.188E+01 -.172E+02 -.177E+01   0.105E+00 0.457E-01 0.125E-01   -.101E-03 -.363E-03 0.362E-03
   0.128E+02 -.126E+02 0.170E+02   -.122E+02 0.120E+02 -.170E+02   -.449E+00 0.495E+00 0.705E-02   -.764E-03 0.168E-03 -.704E-04
   0.224E+00 -.266E+00 0.174E+02   -.240E+00 0.298E+00 -.176E+02   0.842E-02 -.445E-01 0.246E+00   0.330E-03 0.778E-03 -.101E-03
   0.906E+00 0.718E-01 -.261E+01   -.930E+00 -.410E+00 0.289E+01   0.143E-01 0.278E+00 -.238E+00   0.560E-03 0.169E-02 -.517E-03
   -.154E+02 0.160E+02 -.161E+02   0.147E+02 -.154E+02 0.155E+02   0.619E+00 -.573E+00 0.548E+00   -.648E-03 0.206E-03 -.140E-02
   0.142E+00 -.294E+00 -.175E+02   -.148E+00 0.276E+00 0.175E+02   0.612E-02 0.543E-02 -.129E-01   -.641E-03 -.919E-03 -.331E-03
   -.795E+02 -.193E+02 0.196E+02   0.795E+02 0.205E+02 -.207E+02   -.392E-01 -.104E+01 0.914E+00   -.126E-03 -.103E-02 0.407E-03
   0.198E+02 0.798E+02 0.199E+02   -.210E+02 -.798E+02 -.209E+02   0.105E+01 0.230E-01 0.939E+00   0.563E-03 -.120E-03 0.189E-02
   0.177E+02 -.255E+01 0.170E+01   -.179E+02 0.243E+01 -.171E+01   0.155E+00 0.103E+00 -.427E-02   0.226E-03 -.188E-02 0.499E-03
   -.160E+01 -.169E+01 -.111E+01   0.927E-02 0.974E-01 0.287E+01   0.140E+01 0.139E+01 -.152E+01   0.337E-03 -.215E-03 0.588E-03
   -.184E-01 -.106E+00 0.727E+02   0.240E-01 0.121E+00 -.718E+02   -.162E-01 -.206E-01 -.775E+00   0.101E-02 -.542E-03 0.172E-02
   0.127E+01 0.183E+01 -.136E+01   0.355E+00 -.268E+00 0.316E+01   -.141E+01 -.137E+01 -.156E+01   -.700E-03 0.225E-03 0.789E-03
   0.643E-01 -.410E+00 -.426E+01   -.489E-01 0.431E+00 0.495E+01   -.141E-01 -.395E-01 -.594E+00   -.433E-04 0.841E-03 -.421E-03
   -.216E+01 -.187E+02 -.182E+01   0.228E+01 0.190E+02 0.182E+01   -.112E+00 -.216E+00 -.432E-02   0.393E-03 -.850E-03 -.801E-03
   0.182E+02 0.212E+01 -.185E+01   -.184E+02 -.220E+01 0.186E+01   0.141E+00 0.519E-01 -.154E-01   0.285E-03 -.357E-03 -.156E-02
   -.112E+01 -.474E+00 -.241E+01   0.119E+01 0.823E+00 0.268E+01   -.581E-01 -.324E+00 -.242E+00   -.400E-04 0.123E-02 0.142E-03
   -.179E+02 0.227E+01 0.206E+01   0.181E+02 -.219E+01 -.212E+01   -.136E+00 -.793E-01 0.535E-01   0.684E-03 -.242E-04 0.247E-03
   -.134E+02 0.127E+02 0.169E+02   0.129E+02 -.122E+02 -.169E+02   0.427E+00 -.464E+00 0.141E-01   0.869E-03 -.115E-02 0.689E-03
   -.190E+00 -.483E+00 0.178E+02   0.235E+00 0.507E+00 -.181E+02   -.462E-01 -.266E-01 0.291E+00   -.316E-03 -.125E-02 0.939E-03
   -.185E+02 -.237E+01 -.216E+01   0.187E+02 0.252E+01 0.219E+01   -.144E+00 -.141E+00 -.322E-01   0.609E-03 0.162E-02 -.442E-03
   0.245E+01 0.182E+02 -.178E+01   -.257E+01 -.183E+02 0.178E+01   0.103E+00 0.993E-01 -.654E-02   -.880E-03 -.786E-03 -.245E-03
   -.860E+00 -.153E+01 -.235E+01   0.125E+01 0.162E+01 0.262E+01   -.334E+00 -.853E-01 -.237E+00   0.126E-04 0.597E-04 -.772E-03
   0.248E+00 0.435E+00 -.221E+01   -.596E+00 -.438E+00 0.246E+01   0.308E+00 -.891E-02 -.220E+00   0.832E-03 0.121E-02 -.655E-03
 -----------------------------------------------------------------------------------------------
   -.969E-01 0.113E+01 0.491E+01   0.319E-13 0.114E-12 -.107E-12   0.719E-01 -.173E+01 -.276E+01   -.127E-02 0.288E-03 -.311E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36557      0.03110     -0.01299        -0.000068      0.002218      0.003117
      8.06074      2.72527     -0.01338         0.003371      0.000552     -0.004768
      8.06019      0.03088      2.67789         0.002312     -0.006492      0.012369
      0.00616      0.03322      0.00179         0.005508     -0.006172     -0.003112
      2.68663      2.71345     -0.01882        -0.009728     -0.002309     -0.001160
      5.37823      5.40567     -0.01779         0.002504      0.005947     -0.002991
      8.05661      8.08347      0.00230         0.009499     -0.001644     -0.000074
      2.68409      0.03848      2.66552        -0.001203      0.000698     -0.002696
      5.43158      2.66339      2.59171        -0.004163     -0.002433      0.006910
      8.05504      5.40696      2.66547        -0.003267      0.006503      0.005133
      5.37360      0.04646      5.35513         0.009397     -0.001762     -0.009093
      8.04971      2.71944      5.35529        -0.004773     -0.003198     -0.004180
      8.05102      0.04198      8.04566         0.002475      0.000787      0.000002
      0.00362      5.39246     -0.01260         0.006504      0.004517     -0.000052
      2.69794      8.08841     -0.01195        -0.005981     -0.006131     -0.001268
      0.01086      2.71076      2.66492         0.002860     -0.006946     -0.000321
      2.63408      5.46071      2.59252        -0.003174      0.003061      0.005528
      5.38026      8.08329      2.66557         0.001569      0.002098      0.013441
     -0.01167      0.01458      5.35381        -0.008161     -0.000397     -0.007889
      2.58827      2.61575      5.43283        -0.000165      0.002490     -0.011321
      5.47907      5.50897      5.43472        -0.009570      0.006020     -0.011364
      8.07668      8.10596      5.35463         0.001137      0.008085     -0.011193
      2.69111      0.01477      8.05957        -0.006126     -0.002892      0.005798
      5.37950      2.71387      8.02120         0.006626      0.002432     -0.000192
      8.07716      5.40220      8.05936         0.002464      0.000892      0.013869
      0.00370      8.08730      2.67882        -0.000800      0.000463      0.001711
      0.01618      5.40127      5.35507         0.006628      0.001326     -0.003916
      2.69043      8.07710      5.35620         0.001483     -0.004533     -0.003429
     -0.01148      2.71809      8.05799        -0.002655      0.000042      0.011737
      2.68489      5.40660      8.02192        -0.003719      0.007383     -0.000981
      5.37312      8.10533      8.06032        -0.000932     -0.003230      0.001523
      0.01266      8.07825      8.04600         0.001992     -0.001799      0.009344
      9.39872      4.05209      4.02109        -0.004720      0.005504     -0.000977
      1.30150      6.79402      4.04844         0.004211      0.002287     -0.001543
      1.32938      4.03104      6.72933         0.001754     -0.001011      0.004560
      6.75759      6.78981      4.03457         0.003533      0.004132      0.001669
      9.39782      9.41870      4.02138         0.001657      0.001325      0.000673
      1.31179      1.33575      4.03368         0.000107      0.003078     -0.000517
      6.73822      4.09528      6.73360        -0.001323     -0.001659      0.000025
      9.42295      6.73940      6.69920        -0.008424     -0.003496      0.000558
      1.34970      9.39838      6.70092         0.004349      0.003308      0.003249
      9.39833      4.05978      9.38256        -0.005866     -0.008579     -0.001527
      1.35800      6.73098      9.35171         0.005514     -0.002810     -0.001620
      1.28439      4.02220      1.27579         0.003645     -0.004956      0.000272
      4.03228      9.42478      4.02096         0.000676      0.004490      0.002486
      6.76501      1.33147      4.04605         0.005152      0.002860     -0.002360
      4.05929      6.76467      6.73472        -0.001641      0.004092      0.000510
      6.71164      9.45883      6.69844        -0.003012     -0.006089      0.001373
      9.37225      1.37963      6.69820        -0.001321     -0.004047     -0.000035
      4.03076      4.05361      9.26726         0.003042      0.004991     -0.001596
      6.72036      6.74540      9.39288        -0.003680      0.000736     -0.001186
      9.39731      9.42522      9.38403        -0.002291     -0.010522     -0.004339
      1.34500      1.36756      9.39185         0.004617     -0.008086     -0.002532
      6.78248      4.09954      1.27575        -0.003466     -0.009899      0.005049
      9.38060      6.73338      1.33934        -0.007580     -0.002797     -0.001523
      1.35117      9.44577      1.33882         0.003144      0.001987     -0.000663
      4.00549      1.35523      6.73193        -0.005351     -0.004167      0.001460
      4.03203      9.42080      9.38397        -0.003025      0.006108     -0.003993
      6.70662      1.38381      9.35072        -0.002215      0.001148     -0.012913
      4.07180      6.81125      1.27701         0.004714      0.002653      0.003031
      6.71158      9.40382      1.33867        -0.002850      0.004987     -0.002145
      9.41461      1.37479      1.33801         0.002939     -0.002508     -0.001248
      3.99067      1.31359      1.27528         0.008011     -0.004227      0.003814
      6.75595      1.33277      1.28287        -0.002042     -0.001424      0.003392
      9.39920      4.05276      1.34344        -0.002648     -0.000773      0.000628
      9.39997      1.37362      4.01939        -0.000043      0.000744     -0.000517
      1.34685      1.37494      1.34792         0.000139      0.002648      0.003074
      4.03304      4.06237      1.28753         0.000865      0.001981     -0.002481
      6.71546      6.73984      1.34924        -0.001019     -0.003856     -0.000088
      9.39695      9.41921      1.33648         0.001646      0.000533     -0.003118
      3.98149      1.49187      4.05674        -0.006066      0.000111      0.000374
      6.60213      4.11773      4.05702        -0.000272      0.002163     -0.002764
      9.39855      6.73081      4.02009        -0.003047      0.000968      0.005682
      6.69239      1.40727      6.68976        -0.003415      0.002918     -0.002524
      9.39990      4.05848      6.70039        -0.001681     -0.000416     -0.000007
      9.39488      1.37412      9.38295        -0.001707     -0.004152      0.006540
      1.30540      6.78876      1.28540         0.005952     -0.004753      0.001013
      4.03227      9.42696      1.34456         0.003604      0.003944     -0.006106
      1.46334      4.00800      4.05345        -0.000601     -0.005696     -0.000996
      4.08685      6.63127      4.05791        -0.000185      0.004686      0.000102
      6.71032      9.42885      4.01972        -0.000987      0.004509     -0.002435
      1.31724      1.34181      6.72169         0.004486      0.001305      0.005274
      4.03417      4.06068      6.41000        -0.005152      0.003332      0.005206
      6.74834      6.78415      6.72408         0.002474      0.001411      0.005021
      9.39768      9.42463      6.70349         0.002999     -0.003685      0.003648
      4.03483      1.37518      9.36872         0.001973     -0.002413     -0.004182
      6.71201      4.05658      9.36999        -0.005229     -0.004909     -0.007598
      9.40259      6.74408      9.38592        -0.000746     -0.012099     -0.004984
      1.35305      9.42616      4.02004         0.005589     -0.000864      0.004224
      1.36997      6.71766      6.69068         0.003467      0.002206      0.002732
      4.03184      9.42388      6.70052        -0.003232      0.010502      0.003095
      1.35088      4.05770      9.36771         0.006761      0.006475     -0.000685
      4.03134      6.73540      9.37113        -0.003433     -0.002161     -0.005295
      6.71636      9.42710      9.38492        -0.003199      0.001959     -0.003886
      1.34693      9.41617      9.38531         0.002606      0.010397     -0.000830
 -----------------------------------------------------------------------------------
    total drift:                                0.011060     -0.728953      0.037066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25987075 eV

  energy  without entropy=    -1021.25987075  energy(sigma->0) =    -1021.25987075

 d Force = 0.1763399E-03[-0.101E-03, 0.454E-03]  d Energy = 0.1848054E-03-0.847E-05
 d Force = 0.1652242E+00[ 0.159E+00, 0.171E+00]  d Ewald  = 0.1652241E+00 0.101E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9834: real time      3.9854


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000185  1 .order   -0.000176   -0.000454    0.000101
  (g-gl).g = 0.308E-03      g.g   = 0.343E-03  gl.gl    = 0.462E-03
 g(Force)  = 0.343E-03   g(Stress)= 0.000E+00 ortho     = 0.811E-06
 gamma     =   0.66786
 trial     =   1.32063
 opt step  =   1.09690  (harmonic =   1.07989) maximal distance =0.00132807
 next E    = -1021.259879   (d E  =  -0.00019)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0330: real time      0.0920
    FEWALD:  cpu time      0.0061: real time      0.0062

 real space projection operators:
  total allocation   :      64495.12 KBytes
  max/ min on nodes  :       4802.31       3672.19

    ORTHCH:  cpu time      0.2126: real time      0.2133
     LOOP+:  cpu time    317.9113: real time    318.2795


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2703: real time      0.2703
    SETDIJ:  cpu time      3.6977: real time      3.6994
     EDDAV:  cpu time     25.9927: real time     26.0100
       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     30.0400: real time     30.0591

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1488285E-03  (-0.9317277E-03)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2524942 magnetization       0.0002495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.96662405
  -Hartree energ DENC   =    -10757.06991046
  -exchange      EXHF   =      2069.64232590
  -V(xc)+E(xc)   XCENC  =      1528.30754736
  PAW double counting   =     61011.57792578   -60403.69583979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16810410
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25972137 eV

  energy without entropy =    -1021.25972137  energy(sigma->0) =    -1021.25972137
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2773: real time      0.2946
    SETDIJ:  cpu time      3.6984: real time      3.7004
     EDDAV:  cpu time     27.3485: real time     27.3668
       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     31.4036: real time     31.4413

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.1468237E-03  (-0.6540929E-04)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2525207 magnetization       0.0002356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.96662405
  -Hartree energ DENC   =    -10757.07023889
  -exchange      EXHF   =      2069.64217218
  -V(xc)+E(xc)   XCENC  =      1528.30752046
  PAW double counting   =     61011.57743374   -60403.69540493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16768470
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25986819 eV

  energy without entropy =    -1021.25986819  energy(sigma->0) =    -1021.25986819
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2958
    SETDIJ:  cpu time      3.6973: real time      3.6991
     EDDAV:  cpu time     27.7222: real time     27.7412
       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     31.7792: real time     31.8146

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.1030874E-04  (-0.5370175E-05)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2525333 magnetization       0.0002182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.96662405
  -Hartree energ DENC   =    -10757.07095878
  -exchange      EXHF   =      2069.64229404
  -V(xc)+E(xc)   XCENC  =      1528.30753827
  PAW double counting   =     61011.57691632   -60403.69483405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16716824
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25987850 eV

  energy without entropy =    -1021.25987850  energy(sigma->0) =    -1021.25987850
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2968
    SETDIJ:  cpu time      3.7010: real time      3.7031
     EDDAV:  cpu time     26.4927: real time     26.5122
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     30.4750: real time     30.5133

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) : 0.9603073E-06  (-0.9200331E-06)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2525333 magnetization       0.0002182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.96662405
  -Hartree energ DENC   =    -10757.07121766
  -exchange      EXHF   =      2069.64229615
  -V(xc)+E(xc)   XCENC  =      1528.30755459
  PAW double counting   =     61011.57563195   -60403.69349094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16698558
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25987754 eV

  energy without entropy =    -1021.25987754  energy(sigma->0) =    -1021.25987754
  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 -73.5972       2 -73.5969       3 -73.6175       4 -73.6565       5 -73.6569
       6 -73.6484       7 -73.6600       8 -73.6486       9 -69.8330      10 -73.6481
      11 -73.7369      12 -73.7375      13 -73.6830      14 -73.5945      15 -73.5925
      16 -73.6497      17 -69.8319      18 -73.6423      19 -73.6594      20 -73.5257
      21 -73.5249      22 -73.6553      23 -73.6800      24 -73.7045      25 -73.6757
      26 -73.6114      27 -73.7336      28 -73.7359      29 -73.6769      30 -73.7090
      31 -73.6750      32 -73.6782      33 -61.2898      34 -61.1748      35 -61.3275
      36 -61.3028      37 -61.3770      38 -61.3061      39 -61.3254      40 -61.2529
      41 -61.2574      42 -61.3703      43 -61.2133      44 -61.1381      45 -61.2830
      46 -61.1722      47 -61.3259      48 -61.2520      49 -61.2557      50 -61.3009
      51 -61.2679      52 -61.2166      53 -61.2659      54 -61.1412      55 -61.2238
      56 -61.2202      57 -61.3263      58 -61.3779      59 -61.2174      60 -61.1380
      61 -61.2270      62 -61.2240      63 -61.1405      64 -61.2850      65 -61.1795
      66 -61.2116      67 -61.2396      68 -61.0214      69 -61.2354      70 -61.2811
      71 -61.1509      72 -61.1499      73 -61.2108      74 -61.3309      75 -61.2541
      76 -61.2983      77 -61.2855      78 -61.1795      79 -61.1444      80 -61.1490
      81 -61.2117      82 -61.4824      83 -61.2525      84 -61.4879      85 -61.3185
      86 -61.2111      87 -61.2086      88 -61.2995      89 -61.2134      90 -61.3256
      91 -61.2539      92 -61.2145      93 -61.2081      94 -61.2971      95 -61.2953



 E-fermi :   7.9388     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9388451287

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5294      1.00000
      2     -30.3874      1.00000
      3     -30.3863      1.00000
      4     -30.3786      1.00000
      5     -30.3755      1.00000
      6     -30.3719      1.00000
      7     -30.3419      1.00000
      8     -30.3173      1.00000
      9     -30.3142      1.00000
     10     -30.3115      1.00000
     11     -30.3097      1.00000
     12     -30.3016      1.00000
     13     -30.2986      1.00000
     14     -30.2857      1.00000
     15     -30.2812      1.00000
     16     -30.2776      1.00000
     17     -30.2710      1.00000
     18     -30.2634      1.00000
     19     -30.2609      1.00000
     20     -30.2576      1.00000
     21     -30.2516      1.00000
     22     -30.2263      1.00000
     23     -30.2189      1.00000
     24     -30.2110      1.00000
     25     -30.2069      1.00000
     26     -30.1916      1.00000
     27     -30.1889      1.00000
     28     -30.1854      1.00000
     29     -30.1772      1.00000
     30     -30.1644      1.00000
     31     -28.3551      1.00000
     32     -27.9252      1.00000
     33     -16.1040      1.00000
     34     -16.0432      1.00000
     35     -16.0385      1.00000
     36     -15.7736      1.00000
     37     -15.6938      1.00000
     38     -15.6855      1.00000
     39     -15.6775      1.00000
     40     -15.4112      1.00000
     41     -15.3122      1.00000
     42     -15.2966      1.00000
     43     -15.2800      1.00000
     44     -15.2738      1.00000
     45     -15.2545      1.00000
     46     -15.2498      1.00000
     47     -15.2384      1.00000
     48     -15.2121      1.00000
     49     -15.1813      1.00000
     50     -15.1773      1.00000
     51     -15.1627      1.00000
     52     -15.1624      1.00000
     53     -15.1574      1.00000
     54     -15.1478      1.00000
     55     -15.1418      1.00000
     56     -15.1393      1.00000
     57     -15.1388      1.00000
     58     -15.1347      1.00000
     59     -15.1168      1.00000
     60     -15.1058      1.00000
     61     -15.1005      1.00000
     62     -15.0947      1.00000
     63     -15.0751      1.00000
     64     -15.0161      1.00000
     65     -15.0072      1.00000
     66     -14.9246      1.00000
     67     -14.8953      1.00000
     68     -14.8716      1.00000
     69     -14.5855      1.00000
     70     -14.4444      1.00000
     71     -14.4410      1.00000
     72     -14.4312      1.00000
     73     -14.3774      1.00000
     74     -14.3463      1.00000
     75     -14.3438      1.00000
     76     -14.3167      1.00000
     77     -14.2692      1.00000
     78     -14.2640      1.00000
     79     -14.2568      1.00000
     80     -14.2286      1.00000
     81     -13.8387      1.00000
     82     -13.2826      1.00000
     83     -13.1847      1.00000
     84     -13.1721      1.00000
     85     -13.1566      1.00000
     86     -13.1556      1.00000
     87     -13.1188      1.00000
     88     -13.1149      1.00000
     89     -12.9951      1.00000
     90     -12.7777      1.00000
     91     -12.7757      1.00000
     92     -12.7616      1.00000
     93     -12.7373      1.00000
     94     -12.7359      1.00000
     95     -12.3365      1.00000
     96     -12.0673      1.00000
     97     -12.0637      1.00000
     98     -12.0401      1.00000
     99     -12.0387      1.00000
    100     -12.0365      1.00000
    101     -12.0343      1.00000
    102     -12.0016      1.00000
    103     -11.9809      1.00000
    104     -11.9672      1.00000
    105     -11.9503      1.00000
    106     -11.8953      1.00000
    107     -11.8766      1.00000
    108     -11.7095      1.00000
    109     -11.7004      1.00000
    110     -11.6967      1.00000
    111     -11.6888      1.00000
    112     -11.6773      1.00000
    113     -11.6718      1.00000
    114     -11.6613      1.00000
    115     -11.6608      1.00000
    116     -11.6607      1.00000
    117     -11.6472      1.00000
    118     -11.6376      1.00000
    119     -11.6233      1.00000
    120     -11.6229      1.00000
    121     -11.6147      1.00000
    122     -11.6130      1.00000
    123     -11.6063      1.00000
    124     -11.6040      1.00000
    125     -11.6001      1.00000
    126     -11.5935      1.00000
    127     -11.5931      1.00000
    128     -11.5907      1.00000
    129     -11.5899      1.00000
    130     -11.5884      1.00000
    131     -11.5809      1.00000
    132     -11.5658      1.00000
    133     -11.5617      1.00000
    134     -11.3988      1.00000
    135     -11.3833      1.00000
    136     -11.3474      1.00000
    137     -11.3249      1.00000
    138     -11.0425      1.00000
    139     -11.0000      1.00000
    140     -10.9328      1.00000
    141     -10.9292      1.00000
    142     -10.6862      1.00000
    143     -10.3794      1.00000
    144     -10.0778      1.00000
    145     -10.0727      1.00000
    146     -10.0516      1.00000
    147     -10.0286      1.00000
    148     -10.0152      1.00000
    149      -9.9828      1.00000
    150      -9.9617      1.00000
    151      -9.9381      1.00000
    152      -9.9347      1.00000
    153      -9.9115      1.00000
    154      -9.8475      1.00000
    155      -9.6500      1.00000
    156      -9.6076      1.00000
    157      -9.5709      1.00000
    158      -9.5658      1.00000
    159      -9.5584      1.00000
    160      -9.5177      1.00000
    161      -9.5091      1.00000
    162      -9.4985      1.00000
    163      -9.4966      1.00000
    164      -9.4430      1.00000
    165      -9.4334      1.00000
    166      -9.4277      1.00000
    167      -9.4184      1.00000
    168      -9.3708      1.00000
    169      -9.3689      1.00000
    170      -9.3530      1.00000
    171      -9.2927      1.00000
    172      -9.2899      1.00000
    173      -9.2742      1.00000
    174      -9.2512      1.00000
    175      -9.2416      1.00000
    176      -9.2303      1.00000
    177      -9.2123      1.00000
    178      -9.1616      1.00000
    179      -9.0226      1.00000
    180      -9.0207      1.00000
    181      -9.0116      1.00000
    182      -8.8708      1.00000
    183      -8.8698      1.00000
    184      -8.7878      1.00000
    185      -8.6081      1.00000
    186      -8.4315      1.00000
    187      -8.4103      1.00000
    188      -8.4088      1.00000
    189      -7.7811      1.00000
    190      -7.6761      1.00000
    191      -7.6686      1.00000
    192       0.2617      1.00000
    193       0.2630      1.00000
    194       0.2680      1.00000
    195       0.2693      1.00000
    196       0.2757      1.00000
    197       0.2868      1.00000
    198       1.1699      1.00000
    199       1.1889      1.00000
    200       1.1927      1.00000
    201       1.2021      1.00000
    202       1.2200      1.00000
    203       1.2500      1.00000
    204       1.2528      1.00000
    205       1.2565      1.00000
    206       1.2615      1.00000
    207       1.2625      1.00000
    208       1.2892      1.00000
    209       1.3238      1.00000
    210       1.3262      1.00000
    211       1.3317      1.00000
    212       1.3436      1.00000
    213       1.3458      1.00000
    214       1.3519      1.00000
    215       1.3591      1.00000
    216       1.3746      1.00000
    217       1.3750      1.00000
    218       1.3869      1.00000
    219       1.4039      1.00000
    220       1.4253      1.00000
    221       1.4596      1.00000
    222       1.4630      1.00000
    223       1.4685      1.00000
    224       1.5880      1.00000
    225       1.5932      1.00000
    226       1.6023      1.00000
    227       1.6304      1.00000
    228       1.6321      1.00000
    229       1.6388      1.00000
    230       1.6403      1.00000
    231       1.6455      1.00000
    232       1.6750      1.00000
    233       1.6780      1.00000
    234       1.6831      1.00000
    235       1.6856      1.00000
    236       1.6950      1.00000
    237       1.6962      1.00000
    238       1.7197      1.00000
    239       1.7224      1.00000
    240       1.7269      1.00000
    241       1.7287      1.00000
    242       1.7430      1.00000
    243       1.7462      1.00000
    244       1.7937      1.00000
    245       1.8149      1.00000
    246       1.8217      1.00000
    247       1.8614      1.00000
    248       1.8729      1.00000
    249       1.8983      1.00000
    250       1.9134      1.00000
    251       1.9816      1.00000
    252       1.9865      1.00000
    253       2.0116      1.00000
    254       2.0150      1.00000
    255       2.0302      1.00000
    256       2.0406      1.00000
    257       2.0968      1.00000
    258       2.1062      1.00000
    259       2.1311      1.00000
    260       2.1508      1.00000
    261       2.1881      1.00000
    262       2.1908      1.00000
    263       2.2432      1.00000
    264       2.2513      1.00000
    265       2.2547      1.00000
    266       2.4905      1.00000
    267       2.4993      1.00000
    268       2.5070      1.00000
    269       2.5121      1.00000
    270       2.5167      1.00000
    271       2.5202      1.00000
    272       2.5416      1.00000
    273       2.5506      1.00000
    274       2.5652      1.00000
    275       2.6676      1.00000
    276       2.6882      1.00000
    277       2.6979      1.00000
    278       2.8855      1.00000
    279       2.9638      1.00000
    280       2.9741      1.00000
    281       2.9807      1.00000
    282       3.0052      1.00000
    283       3.0183      1.00000
    284       3.0361      1.00000
    285       3.0454      1.00000
    286       3.0741      1.00000
    287       3.0874      1.00000
    288       3.1176      1.00000
    289       3.1338      1.00000
    290       3.1354      1.00000
    291       3.1630      1.00000
    292       3.1843      1.00000
    293       3.1951      1.00000
    294       3.2024      1.00000
    295       3.2191      1.00000
    296       3.2374      1.00000
    297       3.2409      1.00000
    298       3.2727      1.00000
    299       3.2786      1.00000
    300       3.2838      1.00000
    301       3.3026      1.00000
    302       3.3085      1.00000
    303       3.3105      1.00000
    304       3.3246      1.00000
    305       3.3295      1.00000
    306       3.3351      1.00000
    307       3.3403      1.00000
    308       3.3635      1.00000
    309       3.3661      1.00000
    310       3.3798      1.00000
    311       3.3820      1.00000
    312       3.3900      1.00000
    313       3.4458      1.00000
    314       3.4499      1.00000
    315       3.4613      1.00000
    316       3.4623      1.00000
    317       3.4731      1.00000
    318       3.5219      1.00000
    319       3.5241      1.00000
    320       3.5337      1.00000
    321       3.5537      1.00000
    322       3.5812      1.00000
    323       3.6039      1.00000
    324       3.6144      1.00000
    325       3.6253      1.00000
    326       3.6305      1.00000
    327       3.6717      1.00000
    328       3.7141      1.00000
    329       3.7233      1.00000
    330       3.7375      1.00000
    331       3.7500      1.00000
    332       3.7918      1.00000
    333       3.7941      1.00000
    334       3.8038      1.00000
    335       3.8418      1.00000
    336       3.8466      1.00000
    337       3.8506      1.00000
    338       3.8725      1.00000
    339       3.8762      1.00000
    340       3.8808      1.00000
    341       3.8842      1.00000
    342       3.9057      1.00000
    343       3.9075      1.00000
    344       3.9077      1.00000
    345       3.9111      1.00000
    346       3.9149      1.00000
    347       3.9367      1.00000
    348       3.9457      1.00000
    349       3.9486      1.00000
    350       3.9835      1.00000
    351       4.0005      1.00000
    352       4.0061      1.00000
    353       4.0161      1.00000
    354       4.0962      1.00000
    355       4.1054      1.00000
    356       4.1100      1.00000
    357       4.3193      1.00000
    358       4.3624      1.00000
    359       4.3937      1.00000
    360       4.4050      1.00000
    361       4.4062      1.00000
    362       4.4213      1.00000
    363       4.4420      1.00000
    364       4.4510      1.00000
    365       4.4635      1.00000
    366       4.4673      1.00000
    367       4.4694      1.00000
    368       4.4842      1.00000
    369       4.6441      1.00000
    370       4.6456      1.00000
    371       4.6529      1.00000
    372       4.7086      1.00000
    373       4.7269      1.00000
    374       4.7290      1.00000
    375       4.7300      1.00000
    376       4.7419      1.00000
    377       4.7630      1.00000
    378       4.7762      1.00000
    379       4.7805      1.00000
    380       4.7893      1.00000
    381       7.7065      1.00000
    382       8.4643      0.00000
    383       8.4669      0.00000
    384       8.4820      0.00000
    385       8.4942      0.00000
    386       8.5514      0.00000
    387       8.5646      0.00000
    388       8.5650      0.00000
    389       8.5708      0.00000
    390       8.5715      0.00000
    391       8.5878      0.00000
    392       8.6214      0.00000
    393       8.6297      0.00000
    394       8.6390      0.00000
    395       8.6427      0.00000
    396       8.6429      0.00000
    397       8.6486      0.00000
    398       8.6525      0.00000
    399       8.6535      0.00000
    400       8.6542      0.00000
    401       8.6559      0.00000
    402       8.6591      0.00000
    403       8.6742      0.00000
    404       8.6784      0.00000
    405       8.6802      0.00000
    406       8.6832      0.00000
    407       8.6961      0.00000
    408       8.7030      0.00000
    409       8.7124      0.00000
    410       8.7147      0.00000
    411       8.7380      0.00000
    412       8.7451      0.00000
    413       8.7558      0.00000
    414       8.7624      0.00000
    415       8.7690      0.00000
    416       8.7701      0.00000
    417       8.7709      0.00000
    418       8.7744      0.00000
    419       8.7762      0.00000
    420       8.7768      0.00000
    421       8.7803      0.00000
    422       8.7834      0.00000
    423       8.7845      0.00000
    424       8.7863      0.00000
    425       8.7883      0.00000
    426       8.7892      0.00000
    427       8.7913      0.00000
    428       8.7921      0.00000
    429       8.7952      0.00000
    430       8.8025      0.00000
    431       8.8085      0.00000
    432       8.8133      0.00000
    433       8.8201      0.00000
    434       8.8216      0.00000
    435       8.8246      0.00000
    436       8.8309      0.00000
    437       8.8392      0.00000
    438       8.8441      0.00000
    439       8.8552      0.00000
    440       8.8563      0.00000
    441       8.8656      0.00000
    442       8.8667      0.00000
    443       8.8734      0.00000
    444       8.8790      0.00000
    445       8.8801      0.00000
    446       8.8861      0.00000
    447       8.8865      0.00000
    448       8.8874      0.00000
    449       8.8960      0.00000
    450       8.9020      0.00000
    451       8.9037      0.00000
    452       8.9284      0.00000
    453       8.9360      0.00000
    454       8.9502      0.00000
    455       8.9513      0.00000
    456       8.9611      0.00000
    457       8.9634      0.00000
    458       8.9653      0.00000
    459       8.9717      0.00000
    460       8.9746      0.00000
    461       8.9776      0.00000
    462       8.9792      0.00000
    463       8.9814      0.00000
    464       8.9847      0.00000
 Fermi energy:         7.9388451287

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5293      1.00000
      2     -30.3874      1.00000
      3     -30.3862      1.00000
      4     -30.3787      1.00000
      5     -30.3755      1.00000
      6     -30.3719      1.00000
      7     -30.3419      1.00000
      8     -30.3172      1.00000
      9     -30.3143      1.00000
     10     -30.3114      1.00000
     11     -30.3097      1.00000
     12     -30.3016      1.00000
     13     -30.2986      1.00000
     14     -30.2857      1.00000
     15     -30.2811      1.00000
     16     -30.2776      1.00000
     17     -30.2704      1.00000
     18     -30.2625      1.00000
     19     -30.2622      1.00000
     20     -30.2577      1.00000
     21     -30.2518      1.00000
     22     -30.2264      1.00000
     23     -30.2189      1.00000
     24     -30.2110      1.00000
     25     -30.2070      1.00000
     26     -30.1909      1.00000
     27     -30.1888      1.00000
     28     -30.1852      1.00000
     29     -30.1779      1.00000
     30     -30.1647      1.00000
     31     -28.3536      1.00000
     32     -27.9266      1.00000
     33     -16.1040      1.00000
     34     -16.0432      1.00000
     35     -16.0385      1.00000
     36     -15.7736      1.00000
     37     -15.6937      1.00000
     38     -15.6856      1.00000
     39     -15.6775      1.00000
     40     -15.4112      1.00000
     41     -15.3122      1.00000
     42     -15.2965      1.00000
     43     -15.2801      1.00000
     44     -15.2739      1.00000
     45     -15.2543      1.00000
     46     -15.2500      1.00000
     47     -15.2384      1.00000
     48     -15.2121      1.00000
     49     -15.1813      1.00000
     50     -15.1772      1.00000
     51     -15.1628      1.00000
     52     -15.1624      1.00000
     53     -15.1574      1.00000
     54     -15.1478      1.00000
     55     -15.1418      1.00000
     56     -15.1393      1.00000
     57     -15.1389      1.00000
     58     -15.1347      1.00000
     59     -15.1168      1.00000
     60     -15.1058      1.00000
     61     -15.1003      1.00000
     62     -15.0947      1.00000
     63     -15.0752      1.00000
     64     -15.0162      1.00000
     65     -15.0071      1.00000
     66     -14.9242      1.00000
     67     -14.8957      1.00000
     68     -14.8717      1.00000
     69     -14.5855      1.00000
     70     -14.4445      1.00000
     71     -14.4410      1.00000
     72     -14.4312      1.00000
     73     -14.3773      1.00000
     74     -14.3463      1.00000
     75     -14.3438      1.00000
     76     -14.3168      1.00000
     77     -14.2687      1.00000
     78     -14.2640      1.00000
     79     -14.2574      1.00000
     80     -14.2285      1.00000
     81     -13.8388      1.00000
     82     -13.2826      1.00000
     83     -13.1847      1.00000
     84     -13.1721      1.00000
     85     -13.1565      1.00000
     86     -13.1557      1.00000
     87     -13.1188      1.00000
     88     -13.1149      1.00000
     89     -12.9951      1.00000
     90     -12.7777      1.00000
     91     -12.7753      1.00000
     92     -12.7619      1.00000
     93     -12.7373      1.00000
     94     -12.7358      1.00000
     95     -12.3365      1.00000
     96     -12.0673      1.00000
     97     -12.0637      1.00000
     98     -12.0399      1.00000
     99     -12.0391      1.00000
    100     -12.0361      1.00000
    101     -12.0346      1.00000
    102     -12.0015      1.00000
    103     -11.9811      1.00000
    104     -11.9672      1.00000
    105     -11.9502      1.00000
    106     -11.8952      1.00000
    107     -11.8767      1.00000
    108     -11.7095      1.00000
    109     -11.7004      1.00000
    110     -11.6967      1.00000
    111     -11.6887      1.00000
    112     -11.6772      1.00000
    113     -11.6718      1.00000
    114     -11.6617      1.00000
    115     -11.6607      1.00000
    116     -11.6604      1.00000
    117     -11.6472      1.00000
    118     -11.6376      1.00000
    119     -11.6233      1.00000
    120     -11.6229      1.00000
    121     -11.6147      1.00000
    122     -11.6129      1.00000
    123     -11.6061      1.00000
    124     -11.6040      1.00000
    125     -11.6000      1.00000
    126     -11.5933      1.00000
    127     -11.5931      1.00000
    128     -11.5908      1.00000
    129     -11.5903      1.00000
    130     -11.5883      1.00000
    131     -11.5810      1.00000
    132     -11.5660      1.00000
    133     -11.5617      1.00000
    134     -11.3988      1.00000
    135     -11.3835      1.00000
    136     -11.3479      1.00000
    137     -11.3243      1.00000
    138     -11.0425      1.00000
    139     -10.9997      1.00000
    140     -10.9324      1.00000
    141     -10.9290      1.00000
    142     -10.6855      1.00000
    143     -10.3805      1.00000
    144     -10.0779      1.00000
    145     -10.0726      1.00000
    146     -10.0515      1.00000
    147     -10.0287      1.00000
    148     -10.0156      1.00000
    149      -9.9832      1.00000
    150      -9.9633      1.00000
    151      -9.9367      1.00000
    152      -9.9359      1.00000
    153      -9.9096      1.00000
    154      -9.8477      1.00000
    155      -9.6496      1.00000
    156      -9.6076      1.00000
    157      -9.5704      1.00000
    158      -9.5659      1.00000
    159      -9.5586      1.00000
    160      -9.5177      1.00000
    161      -9.5091      1.00000
    162      -9.4984      1.00000
    163      -9.4967      1.00000
    164      -9.4436      1.00000
    165      -9.4335      1.00000
    166      -9.4277      1.00000
    167      -9.4181      1.00000
    168      -9.3708      1.00000
    169      -9.3687      1.00000
    170      -9.3530      1.00000
    171      -9.2942      1.00000
    172      -9.2889      1.00000
    173      -9.2743      1.00000
    174      -9.2522      1.00000
    175      -9.2418      1.00000
    176      -9.2287      1.00000
    177      -9.2125      1.00000
    178      -9.1616      1.00000
    179      -9.0230      1.00000
    180      -9.0174      1.00000
    181      -9.0127      1.00000
    182      -8.8742      1.00000
    183      -8.8690      1.00000
    184      -8.7849      1.00000
    185      -8.6091      1.00000
    186      -8.4313      1.00000
    187      -8.4110      1.00000
    188      -8.4088      1.00000
    189      -7.7813      1.00000
    190      -7.6762      1.00000
    191      -7.6686      1.00000
    192       0.2617      1.00000
    193       0.2629      1.00000
    194       0.2680      1.00000
    195       0.2694      1.00000
    196       0.2757      1.00000
    197       0.2868      1.00000
    198       1.1699      1.00000
    199       1.1893      1.00000
    200       1.1924      1.00000
    201       1.2023      1.00000
    202       1.2199      1.00000
    203       1.2501      1.00000
    204       1.2528      1.00000
    205       1.2565      1.00000
    206       1.2614      1.00000
    207       1.2625      1.00000
    208       1.2892      1.00000
    209       1.3238      1.00000
    210       1.3262      1.00000
    211       1.3317      1.00000
    212       1.3436      1.00000
    213       1.3456      1.00000
    214       1.3519      1.00000
    215       1.3592      1.00000
    216       1.3746      1.00000
    217       1.3751      1.00000
    218       1.3870      1.00000
    219       1.4038      1.00000
    220       1.4254      1.00000
    221       1.4596      1.00000
    222       1.4636      1.00000
    223       1.4680      1.00000
    224       1.5880      1.00000
    225       1.5931      1.00000
    226       1.6024      1.00000
    227       1.6301      1.00000
    228       1.6324      1.00000
    229       1.6385      1.00000
    230       1.6405      1.00000
    231       1.6455      1.00000
    232       1.6750      1.00000
    233       1.6780      1.00000
    234       1.6832      1.00000
    235       1.6856      1.00000
    236       1.6951      1.00000
    237       1.6961      1.00000
    238       1.7197      1.00000
    239       1.7225      1.00000
    240       1.7268      1.00000
    241       1.7287      1.00000
    242       1.7430      1.00000
    243       1.7461      1.00000
    244       1.7937      1.00000
    245       1.8149      1.00000
    246       1.8217      1.00000
    247       1.8614      1.00000
    248       1.8729      1.00000
    249       1.8983      1.00000
    250       1.9134      1.00000
    251       1.9816      1.00000
    252       1.9865      1.00000
    253       2.0116      1.00000
    254       2.0151      1.00000
    255       2.0302      1.00000
    256       2.0406      1.00000
    257       2.0966      1.00000
    258       2.1062      1.00000
    259       2.1311      1.00000
    260       2.1510      1.00000
    261       2.1881      1.00000
    262       2.1909      1.00000
    263       2.2429      1.00000
    264       2.2514      1.00000
    265       2.2547      1.00000
    266       2.4905      1.00000
    267       2.4993      1.00000
    268       2.5072      1.00000
    269       2.5120      1.00000
    270       2.5166      1.00000
    271       2.5202      1.00000
    272       2.5416      1.00000
    273       2.5506      1.00000
    274       2.5652      1.00000
    275       2.6676      1.00000
    276       2.6879      1.00000
    277       2.6982      1.00000
    278       2.8855      1.00000
    279       2.9638      1.00000
    280       2.9741      1.00000
    281       2.9808      1.00000
    282       3.0052      1.00000
    283       3.0184      1.00000
    284       3.0361      1.00000
    285       3.0454      1.00000
    286       3.0741      1.00000
    287       3.0874      1.00000
    288       3.1169      1.00000
    289       3.1346      1.00000
    290       3.1353      1.00000
    291       3.1629      1.00000
    292       3.1842      1.00000
    293       3.1952      1.00000
    294       3.2025      1.00000
    295       3.2191      1.00000
    296       3.2386      1.00000
    297       3.2397      1.00000
    298       3.2726      1.00000
    299       3.2786      1.00000
    300       3.2838      1.00000
    301       3.3027      1.00000
    302       3.3085      1.00000
    303       3.3106      1.00000
    304       3.3248      1.00000
    305       3.3292      1.00000
    306       3.3350      1.00000
    307       3.3405      1.00000
    308       3.3634      1.00000
    309       3.3659      1.00000
    310       3.3799      1.00000
    311       3.3820      1.00000
    312       3.3900      1.00000
    313       3.4458      1.00000
    314       3.4500      1.00000
    315       3.4611      1.00000
    316       3.4624      1.00000
    317       3.4731      1.00000
    318       3.5220      1.00000
    319       3.5243      1.00000
    320       3.5338      1.00000
    321       3.5536      1.00000
    322       3.5811      1.00000
    323       3.6046      1.00000
    324       3.6144      1.00000
    325       3.6245      1.00000
    326       3.6306      1.00000
    327       3.6717      1.00000
    328       3.7141      1.00000
    329       3.7243      1.00000
    330       3.7366      1.00000
    331       3.7500      1.00000
    332       3.7919      1.00000
    333       3.7940      1.00000
    334       3.8037      1.00000
    335       3.8417      1.00000
    336       3.8477      1.00000
    337       3.8496      1.00000
    338       3.8724      1.00000
    339       3.8764      1.00000
    340       3.8807      1.00000
    341       3.8842      1.00000
    342       3.9054      1.00000
    343       3.9076      1.00000
    344       3.9081      1.00000
    345       3.9112      1.00000
    346       3.9147      1.00000
    347       3.9367      1.00000
    348       3.9458      1.00000
    349       3.9485      1.00000
    350       3.9835      1.00000
    351       4.0006      1.00000
    352       4.0060      1.00000
    353       4.0161      1.00000
    354       4.0962      1.00000
    355       4.1053      1.00000
    356       4.1102      1.00000
    357       4.3193      1.00000
    358       4.3625      1.00000
    359       4.3936      1.00000
    360       4.4049      1.00000
    361       4.4064      1.00000
    362       4.4212      1.00000
    363       4.4419      1.00000
    364       4.4509      1.00000
    365       4.4636      1.00000
    366       4.4675      1.00000
    367       4.4693      1.00000
    368       4.4842      1.00000
    369       4.6442      1.00000
    370       4.6458      1.00000
    371       4.6527      1.00000
    372       4.7086      1.00000
    373       4.7275      1.00000
    374       4.7286      1.00000
    375       4.7298      1.00000
    376       4.7420      1.00000
    377       4.7630      1.00000
    378       4.7762      1.00000
    379       4.7806      1.00000
    380       4.7893      1.00000
    381       7.7085      1.00000
    382       8.4644      0.00000
    383       8.4669      0.00000
    384       8.4821      0.00000
    385       8.4940      0.00000
    386       8.5515      0.00000
    387       8.5649      0.00000
    388       8.5653      0.00000
    389       8.5706      0.00000
    390       8.5714      0.00000
    391       8.5877      0.00000
    392       8.6214      0.00000
    393       8.6299      0.00000
    394       8.6391      0.00000
    395       8.6427      0.00000
    396       8.6430      0.00000
    397       8.6491      0.00000
    398       8.6526      0.00000
    399       8.6531      0.00000
    400       8.6546      0.00000
    401       8.6552      0.00000
    402       8.6590      0.00000
    403       8.6753      0.00000
    404       8.6771      0.00000
    405       8.6802      0.00000
    406       8.6833      0.00000
    407       8.6958      0.00000
    408       8.7033      0.00000
    409       8.7118      0.00000
    410       8.7152      0.00000
    411       8.7380      0.00000
    412       8.7452      0.00000
    413       8.7560      0.00000
    414       8.7626      0.00000
    415       8.7689      0.00000
    416       8.7702      0.00000
    417       8.7712      0.00000
    418       8.7740      0.00000
    419       8.7761      0.00000
    420       8.7768      0.00000
    421       8.7804      0.00000
    422       8.7834      0.00000
    423       8.7846      0.00000
    424       8.7864      0.00000
    425       8.7883      0.00000
    426       8.7892      0.00000
    427       8.7915      0.00000
    428       8.7921      0.00000
    429       8.7952      0.00000
    430       8.8024      0.00000
    431       8.8085      0.00000
    432       8.8133      0.00000
    433       8.8199      0.00000
    434       8.8221      0.00000
    435       8.8247      0.00000
    436       8.8311      0.00000
    437       8.8394      0.00000
    438       8.8441      0.00000
    439       8.8554      0.00000
    440       8.8564      0.00000
    441       8.8655      0.00000
    442       8.8663      0.00000
    443       8.8734      0.00000
    444       8.8791      0.00000
    445       8.8802      0.00000
    446       8.8861      0.00000
    447       8.8863      0.00000
    448       8.8873      0.00000
    449       8.8959      0.00000
    450       8.9020      0.00000
    451       8.9037      0.00000
    452       8.9284      0.00000
    453       8.9362      0.00000
    454       8.9502      0.00000
    455       8.9512      0.00000
    456       8.9610      0.00000
    457       8.9635      0.00000
    458       8.9654      0.00000
    459       8.9717      0.00000
    460       8.9749      0.00000
    461       8.9772      0.00000
    462       8.9793      0.00000
    463       8.9814      0.00000
    464       8.9854      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
 21.750 -16.324  -0.009  -0.010   0.011   0.006   0.006  -0.007
-16.324   8.070   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.583   0.004  -0.002  -5.313  -0.003   0.002
 -0.010   0.005   0.004  10.584  -0.001  -0.003  -5.313   0.002
  0.011  -0.005  -0.002  -0.001  10.584   0.002   0.002  -5.315
  0.006  -0.003  -5.313  -0.003   0.002  14.045   0.002  -0.002
  0.006  -0.004  -0.003  -5.313   0.002   0.002  14.045  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.001   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.002   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000  -0.000  -0.003   0.006   0.003   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.006   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002   0.000  -0.002   0.002  -0.000
  0.001  -0.001   0.001  -0.016   0.001  -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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002   0.000  -0.002   0.002  -0.000
  0.001  -0.001   0.001  -0.015   0.001  -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  -0.001  -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
 21.745 -16.320  -0.009  -0.010   0.011   0.006   0.006  -0.007
-16.320   8.067   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.580   0.003  -0.001  -5.310  -0.002   0.002
 -0.010   0.005   0.003  10.581  -0.001  -0.002  -5.311   0.002
  0.011  -0.005  -0.001  -0.001  10.580   0.002   0.002  -5.312
  0.006  -0.003  -5.310  -0.002   0.002  14.043   0.002  -0.002
  0.006  -0.004  -0.002  -5.311   0.002   0.002  14.043  -0.002
 -0.007   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.001   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.001   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.003   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.006   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.003
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.007  -0.008   0.010   0.002   0.003  -0.003  -0.009   0.025  -0.002  -0.008   0.006  -0.001   0.005  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.000   0.000   0.005  -0.002   0.002  -0.000  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060  -0.000  -0.000  -0.082   0.000  -0.001  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000  -0.000   2.061   0.000   0.000  -0.083  -0.007  -0.001  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.003  -0.000  -0.082   0.000   0.000   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.004  -0.001   0.001   0.000  -0.000
  0.000  -0.009   0.005  -0.001  -0.007  -0.003   0.000   0.003   0.768  -0.005   0.003   0.032  -0.002   0.151  -0.001   0.001
  0.000   0.025  -0.002  -0.003  -0.001   0.002   0.002   0.000  -0.005   0.763  -0.006  -0.007   0.006  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.003  -0.006   0.265  -0.001  -0.002   0.001  -0.001   0.047
  0.000  -0.008  -0.000   0.006  -0.008   0.000  -0.003   0.004   0.032  -0.007  -0.001   0.769  -0.003   0.007  -0.001  -0.000
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.151  -0.001   0.001   0.007  -0.000   0.031  -0.000   0.000
  0.001   0.005   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.001   0.001  -0.000   0.031  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.001   0.047  -0.000  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.007  -0.001  -0.000   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.069   0.262   0.016  -0.008  -0.165  -0.013   0.004   0.042  -0.054   0.024  -0.004  -0.039   0.008  -0.011   0.004
  0.001  -0.007  -0.002  -0.004   0.024   0.002   0.004  -0.029  -0.088   0.099  -0.002  -0.083  -0.003  -0.018   0.020  -0.000
 -0.003  -0.010   0.186  -0.009   0.003  -0.123  -0.003   0.000   0.027  -0.001  -0.012  -0.004  -0.006   0.005   0.001  -0.002
 -0.001   0.063  -0.010  -0.318   0.003   0.015   0.204  -0.002   0.002   0.041  -0.024  -0.047   0.030   0.000   0.007  -0.004
 -0.000   0.040   0.003  -0.009   0.183   0.000   0.003  -0.123  -0.007  -0.003   0.032  -0.013   0.004  -0.001  -0.001   0.006
  0.006  -0.039   0.014   0.015  -0.008  -0.004  -0.005   0.003  -0.002  -0.031   0.006   0.011  -0.033  -0.001  -0.007   0.001
 -0.001  -0.042   0.006  -0.002  -0.233  -0.003   0.000   0.158   0.013   0.000   0.007   0.009   0.023   0.002  -0.000   0.001
 -0.005   0.078  -0.330  -0.021   0.011   0.188   0.015  -0.005  -0.049   0.061  -0.027   0.003   0.045  -0.009   0.012  -0.005
 -0.001   0.007   0.004   0.006  -0.033  -0.003  -0.005   0.032   0.098  -0.110   0.002   0.093   0.002   0.020  -0.022   0.000
  0.003   0.013  -0.236   0.009  -0.003   0.140   0.003  -0.000  -0.031   0.003   0.013   0.004   0.007  -0.006  -0.001   0.002
  0.002  -0.072   0.015   0.402  -0.005  -0.016  -0.233   0.002  -0.002  -0.047   0.028   0.054  -0.035  -0.000  -0.008   0.005
  0.001  -0.045  -0.002   0.011  -0.233  -0.001  -0.004   0.141   0.010   0.003  -0.035   0.015  -0.005   0.001   0.001  -0.006
 -0.006   0.042  -0.016  -0.017   0.009   0.005   0.005  -0.003   0.002   0.034  -0.007  -0.012   0.038   0.001   0.007  -0.001
  0.000   0.048  -0.008   0.001   0.297   0.003   0.000  -0.180  -0.015  -0.000  -0.008  -0.012  -0.025  -0.003   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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -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   0.001  -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   0.948   0.786   9.612
    2        2.032   5.847   0.947   0.786   9.612
    3        2.032   5.846   0.945   0.784   9.608
    4        2.031   5.846   0.942   0.780   9.599
    5        2.030   5.845   0.934   0.776   9.585
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.941   0.780   9.599
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.737   1.178   9.801
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.929   0.773   9.576
   12        2.030   5.844   0.929   0.774   9.577
   13        2.031   5.846   0.940   0.779   9.597
   14        2.032   5.847   0.948   0.786   9.613
   15        2.032   5.847   0.948   0.786   9.613
   16        2.031   5.845   0.938   0.779   9.592
   17        2.073   5.814   0.737   1.178   9.801
   18        2.031   5.845   0.939   0.779   9.595
   19        2.032   5.847   0.951   0.785   9.615
   20        2.042   5.840   1.024   0.813   9.718
   21        2.042   5.840   1.025   0.813   9.719
   22        2.032   5.847   0.952   0.785   9.617
   23        2.032   5.847   0.948   0.783   9.610
   24        2.031   5.844   0.939   0.780   9.594
   25        2.032   5.847   0.949   0.784   9.611
   26        2.032   5.847   0.946   0.785   9.610
   27        2.030   5.844   0.930   0.774   9.577
   28        2.030   5.844   0.929   0.774   9.577
   29        2.032   5.847   0.949   0.783   9.611
   30        2.031   5.843   0.939   0.780   9.593
   31        2.032   5.847   0.949   0.784   9.612
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.577   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.087
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.081
   41        1.576   3.505   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.501   0.000   0.000   5.078
   46        1.577   3.512   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.086
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.082
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   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   3.515   0.000   0.000   5.093
   59        1.576   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.507   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.085
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.507   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.579   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   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   5.081
   90        1.577   3.508   0.000   0.000   5.086
   91        1.577   3.503   0.000   0.000   5.080
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.885  25.841 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.010   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.884   0.892
   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  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.884  -0.892
   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  -0.000
   21       -0.000  -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000  -0.000  -0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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   0.000   0.000   0.000   0.000
   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   0.000   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      0.0742: real time      0.0743
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     55.1905: real time     55.2223
    FORNL :  cpu time      0.6477: real time      0.6482
    STRESS:  cpu time      1.9682: real time      1.9698
    FORCOR:  cpu time      0.2716: real time      0.2717
    FORHAR:  cpu time      0.0242: real time      0.0248
    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  -18354.50116-18355.85410-18364.01211    14.30637     0.80940     4.89270
  Hartree  3586.35855  3585.63446  3585.07969    -2.39581     0.36174     2.09086
  E(xc)   -2770.20418 -2770.20717 -2770.22371     0.13954     0.00180     0.01054
  Local   -1465.41364 -1463.37464 -1454.02420    -9.94195    -1.11956    -6.92423
  n-local   724.69195   724.88333   724.86293    -1.65077    -0.11312    -0.20602
  augment  -572.51574  -572.51212  -572.90227    -1.58464    -0.00621    -0.01772
  Kinetic 15511.39469 15511.39800 15510.41529     1.56269     0.02832     0.16882
  Fock     -982.54470  -982.54123  -981.60678     1.76088    -0.04365    -0.10609
  -------------------------------------------------------------------------------------
  Total      37.43786    37.59864    37.76095     2.19630    -0.08129    -0.09113
  in kB      48.53525    48.74370    48.95411     2.84734    -0.10538    -0.11814
  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
 -----------------------------------------------------------------------------------------------
   -.587E+00 -.190E+02 -.176E+02   0.161E+00 0.194E+02 0.180E+02   0.326E+00 -.283E+00 -.300E+00   -.792E-03 0.249E-02 0.355E-03
   0.190E+02 0.108E+01 -.171E+02   -.193E+02 -.626E+00 0.175E+02   0.258E+00 -.354E+00 -.311E+00   -.418E-02 -.671E-03 0.444E-02
   0.194E+02 -.193E+02 -.187E+01   -.197E+02 0.196E+02 0.216E+01   0.226E+00 -.261E+00 -.211E+00   -.159E-02 0.400E-02 -.356E-02
   -.451E+01 -.510E+01 -.273E+01   0.452E+01 0.511E+01 0.294E+01   -.573E-02 -.995E-02 -.166E+00   -.298E-02 0.155E-02 0.319E-02
   -.381E+02 -.388E+02 -.414E+02   0.379E+02 0.386E+02 0.419E+02   0.132E+00 0.147E+00 -.357E+00   0.377E-02 -.231E-02 -.182E-02
   0.393E+02 0.395E+02 -.408E+02   -.391E+02 -.393E+02 0.413E+02   -.160E+00 -.179E+00 -.365E+00   0.241E-02 -.485E-02 0.162E-02
   0.471E+01 0.504E+01 -.301E+01   -.471E+01 -.501E+01 0.321E+01   0.883E-02 -.272E-01 -.158E+00   -.535E-02 -.138E-02 0.121E-02
   -.429E+02 -.433E+02 -.397E+02   0.426E+02 0.431E+02 0.388E+02   0.255E+00 0.177E+00 0.709E+00   0.822E-03 0.336E-02 -.144E-02
   0.115E+03 -.115E+03 -.115E+03   -.115E+03 0.115E+03 0.116E+03   -.205E+00 0.211E+00 0.306E+00   0.735E-03 0.216E-02 -.278E-02
   0.430E+02 0.430E+02 -.402E+02   -.427E+02 -.426E+02 0.392E+02   -.164E+00 -.276E+00 0.723E+00   0.126E-02 -.541E-02 -.464E-03
   0.376E+02 -.457E+02 0.391E+02   -.368E+02 0.454E+02 -.390E+02   -.546E+00 0.240E+00 -.741E-01   -.278E-02 0.457E-02 0.337E-02
   0.462E+02 -.373E+02 0.394E+02   -.458E+02 0.366E+02 -.393E+02   -.248E+00 0.545E+00 -.802E-01   0.348E-02 0.257E-02 0.160E-02
   0.575E+01 -.559E+01 0.730E+01   -.576E+01 0.560E+01 -.709E+01   0.767E-02 -.624E-02 -.164E+00   -.180E-02 0.113E-02 0.240E-02
   -.196E+02 0.136E+00 -.173E+02   0.199E+02 -.551E+00 0.177E+02   -.245E+00 0.319E+00 -.306E+00   -.320E-02 -.415E-02 0.110E-02
   0.268E+00 0.195E+02 -.171E+02   0.140E+00 -.198E+02 0.175E+02   -.317E+00 0.246E+00 -.308E+00   0.537E-02 0.199E-02 0.209E-03
   -.432E+02 -.415E+02 -.396E+02   0.430E+02 0.412E+02 0.387E+02   0.173E+00 0.197E+00 0.710E+00   -.183E-02 0.180E-02 0.202E-02
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.115E+03   0.214E+00 -.195E+00 0.306E+00   0.985E-03 -.258E-02 -.134E-02
   0.420E+02 0.433E+02 -.395E+02   -.417E+02 -.431E+02 0.386E+02   -.231E+00 -.176E+00 0.707E+00   -.640E-03 0.137E-02 -.489E-02
   -.119E+02 -.121E+02 -.331E+00   0.118E+02 0.121E+02 -.210E+00   0.480E-01 0.320E-01 0.410E+00   0.379E-02 0.421E-03 0.453E-02
   -.118E+03 -.118E+03 0.113E+03   0.117E+03 0.117E+03 -.112E+03   0.109E+01 0.108E+01 -.843E+00   -.947E-03 0.118E-02 0.141E-02
   0.118E+03 0.118E+03 0.113E+03   -.117E+03 -.117E+03 -.112E+03   -.107E+01 -.107E+01 -.831E+00   0.588E-02 -.284E-02 0.861E-03
   0.116E+02 0.120E+02 -.287E+00   -.116E+02 -.119E+02 -.253E+00   -.418E-01 -.582E-01 0.405E+00   0.431E-02 -.539E-02 0.455E-02
   -.273E+01 -.125E+02 0.142E+02   0.311E+01 0.125E+02 -.140E+02   -.304E+00 0.311E-01 -.137E+00   0.333E-02 0.435E-02 -.446E-02
   0.412E+02 -.413E+02 0.470E+02   -.405E+02 0.406E+02 -.461E+02   -.570E+00 0.566E+00 -.725E+00   -.236E-02 0.898E-03 0.243E-02
   0.127E+02 0.293E+01 0.140E+02   -.126E+02 -.334E+01 -.138E+02   -.642E-01 0.317E+00 -.129E+00   -.108E-02 -.240E-02 -.424E-02
   -.189E+02 0.194E+02 -.229E+01   0.192E+02 -.197E+02 0.254E+01   -.238E+00 0.213E+00 -.193E+00   -.130E-02 -.367E-03 0.154E-02
   -.457E+02 0.382E+02 0.394E+02   0.454E+02 -.374E+02 -.393E+02   0.240E+00 -.577E+00 -.872E-01   -.122E-02 -.645E-03 -.184E-02
   -.373E+02 0.458E+02 0.385E+02   0.366E+02 -.454E+02 -.384E+02   0.534E+00 -.247E+00 -.580E-01   -.339E-02 0.393E-02 -.807E-03
   -.133E+02 -.212E+01 0.138E+02   0.132E+02 0.254E+01 -.136E+02   0.787E-01 -.329E+00 -.132E+00   0.537E-03 -.152E-02 -.476E-02
   -.415E+02 0.419E+02 0.468E+02   0.408E+02 -.411E+02 -.459E+02   0.580E+00 -.613E+00 -.727E+00   0.364E-02 -.481E-02 -.435E-02
   0.248E+01 0.129E+02 0.140E+02   -.289E+01 -.128E+02 -.138E+02   0.317E+00 -.819E-01 -.136E+00   0.311E-02 0.125E-02 0.104E-02
   -.539E+01 0.603E+01 0.723E+01   0.542E+01 -.601E+01 -.702E+01   -.188E-01 -.144E-01 -.157E+00   -.105E-02 -.374E-02 -.777E-02
   -.104E+00 -.603E+00 0.365E+01   0.132E+00 0.684E+00 -.383E+01   -.358E-01 -.840E-01 0.152E+00   0.153E-02 -.111E-02 0.138E-02
   -.398E+02 0.401E+02 0.893E+01   0.405E+02 -.409E+02 -.921E+01   -.640E+00 0.667E+00 0.226E+00   -.136E-02 -.777E-03 0.833E-03
   -.282E+02 -.106E+02 0.269E+02   0.281E+02 0.115E+02 -.270E+02   0.520E-01 -.770E+00 0.106E+00   0.842E-03 0.500E-03 -.224E-02
   0.269E+02 0.278E+02 0.148E+02   -.268E+02 -.277E+02 -.160E+02   -.600E-01 -.180E-01 0.106E+01   -.105E-03 0.513E-03 -.603E-03
   -.903E-02 -.694E+00 0.593E+01   0.218E-01 0.775E+00 -.650E+01   -.157E-01 -.889E-01 0.492E+00   0.147E-02 -.112E-02 0.604E-03
   -.268E+02 -.275E+02 0.141E+02   0.267E+02 0.274E+02 -.152E+02   0.964E-01 0.523E-01 0.987E+00   0.159E-02 0.143E-02 -.376E-03
   0.282E+02 0.115E+02 0.274E+02   -.282E+02 -.124E+02 -.276E+02   -.446E-02 0.812E+00 0.140E+00   0.428E-03 0.137E-02 -.107E-03
   0.144E+01 0.752E+01 0.803E+01   -.186E+01 -.749E+01 -.816E+01   0.358E+00 -.374E-01 0.125E+00   0.466E-03 -.216E-02 -.287E-03
   -.778E+01 -.164E+01 0.784E+01   0.776E+01 0.209E+01 -.794E+01   0.250E-01 -.409E+00 0.100E+00   -.990E-03 0.148E-02 -.328E-03
   0.122E+00 0.311E+00 -.223E+01   -.117E+00 -.323E+00 0.248E+01   -.118E-01 -.901E-02 -.230E+00   -.293E-02 -.449E-02 0.179E-02
   -.833E+01 0.818E+01 -.710E+01   0.828E+01 -.811E+01 0.783E+01   0.462E-01 -.679E-01 -.635E+00   -.431E-03 -.427E-02 -.741E-03
   -.411E+02 -.509E+01 -.393E+02   0.419E+02 0.507E+01 0.400E+02   -.741E+00 0.178E-01 -.538E+00   -.829E-03 -.134E-02 0.246E-02
   0.729E-01 -.463E+00 0.317E+01   -.620E-01 0.467E+00 -.332E+01   -.116E-01 -.187E-01 0.127E+00   -.774E-03 0.403E-02 -.976E-03
   0.396E+02 -.399E+02 0.917E+01   -.404E+02 0.406E+02 -.946E+01   0.667E+00 -.645E+00 0.241E+00   -.145E-02 0.487E-02 0.176E-02
   0.109E+02 0.283E+02 0.271E+02   -.117E+02 -.282E+02 -.272E+02   0.736E+00 -.366E-01 0.124E+00   -.413E-03 0.319E-03 -.129E-02
   0.764E+01 0.170E+01 0.764E+01   -.764E+01 -.221E+01 -.774E+01   0.264E-02 0.435E+00 0.911E-01   0.132E-03 -.960E-03 0.178E-02
   -.145E+01 -.731E+01 0.791E+01   0.189E+01 0.727E+01 -.802E+01   -.395E+00 0.204E-01 0.103E+00   0.123E-02 -.818E-03 -.109E-02
   0.558E-01 -.746E+00 -.534E+01   -.554E-01 0.813E+00 0.664E+01   -.362E-02 -.730E-01 -.113E+01   0.197E-02 -.739E-03 -.326E-02
   0.745E+01 0.714E+01 0.119E+01   -.742E+01 -.708E+01 -.148E+01   -.200E-01 -.651E-01 0.253E+00   -.138E-02 0.239E-03 -.938E-03
   0.413E+00 -.695E-01 0.687E+00   -.432E+00 0.615E-01 -.757E+00   0.119E-01 -.143E-01 0.515E-01   -.312E-02 -.388E-02 0.235E-02
   -.707E+01 -.775E+01 0.848E+00   0.698E+01 0.773E+01 -.111E+01   0.795E-01 -.385E-02 0.221E+00   0.118E-02 0.358E-02 -.139E-02
   0.406E+02 0.574E+01 -.392E+02   -.414E+02 -.570E+01 0.398E+02   0.713E+00 -.528E-01 -.482E+00   0.527E-03 -.158E-02 0.214E-02
   -.630E+01 0.724E+01 -.699E+01   0.684E+01 -.713E+01 0.681E+01   -.478E+00 -.111E+00 0.160E+00   0.170E-02 -.216E-02 0.174E-02
   -.784E+01 0.641E+01 -.728E+01   0.780E+01 -.696E+01 0.713E+01   0.427E-01 0.469E+00 0.129E+00   0.222E-03 -.234E-03 0.342E-02
   -.102E+02 -.281E+02 0.267E+02   0.110E+02 0.280E+02 -.268E+02   -.715E+00 0.183E-01 0.907E-01   0.149E-02 0.325E-02 -.999E-03
   0.215E+00 -.502E+00 -.232E+01   -.231E+00 0.542E+00 0.260E+01   0.630E-02 -.508E-01 -.250E+00   0.109E-02 0.270E-02 0.125E-02
   0.828E+01 -.831E+01 -.712E+01   -.829E+01 0.831E+01 0.785E+01   0.992E-02 -.102E-03 -.650E+00   0.251E-02 0.120E-02 0.342E-02
   0.528E+01 0.411E+02 -.391E+02   -.524E+01 -.419E+02 0.397E+02   -.467E-01 0.731E+00 -.486E+00   0.227E-02 -.709E-03 -.161E-02
   0.751E+01 -.703E+01 -.683E+01   -.747E+01 0.760E+01 0.665E+01   -.406E-01 -.507E+00 0.162E+00   -.772E-04 -.982E-03 0.857E-03
   0.644E+01 -.814E+01 -.713E+01   -.694E+01 0.816E+01 0.698E+01   0.441E+00 -.261E-01 0.133E+00   -.201E-02 0.705E-04 0.911E-03
   -.582E+01 -.407E+02 -.396E+02   0.585E+01 0.415E+02 0.402E+02   -.109E-01 -.710E+00 -.525E+00   -.150E-02 0.219E-02 0.176E-04
   0.152E+02 -.155E+02 -.168E+02   -.146E+02 0.148E+02 0.163E+02   -.605E+00 0.576E+00 0.501E+00   0.120E-03 0.139E-03 -.268E-03
   0.167E+00 -.372E+00 -.176E+02   -.185E+00 0.432E+00 0.176E+02   0.107E-01 -.714E-01 -.137E-01   -.208E-02 -.166E-02 0.303E-02
   0.263E+01 -.183E+02 0.195E+01   -.257E+01 0.186E+02 -.198E+01   -.580E-01 -.215E+00 0.177E-01   -.152E-02 0.263E-02 -.105E-02
   -.186E+02 -.189E+02 -.138E+02   0.187E+02 0.190E+02 0.134E+02   -.850E-01 -.712E-01 0.352E+00   0.155E-03 -.345E-02 -.111E-02
   0.552E+00 0.381E+00 -.884E+02   -.598E+00 -.401E+00 0.897E+02   0.359E-01 0.830E-02 -.107E+01   0.196E-02 0.716E-03 -.306E-02
   0.186E+02 0.182E+02 -.145E+02   -.187E+02 -.183E+02 0.142E+02   0.975E-01 0.401E-01 0.300E+00   0.739E-03 -.639E-03 -.302E-02
   0.603E-01 -.545E+00 -.243E+01   -.466E-01 0.594E+00 0.237E+01   -.155E-01 -.601E-01 0.482E-01   0.132E-02 -.204E-02 0.312E-02
   -.194E+02 -.794E+02 0.203E+02   0.206E+02 0.795E+02 -.214E+02   -.103E+01 -.485E-01 0.956E+00   -.735E-03 0.339E-02 -.226E-02
   0.797E+02 0.201E+02 0.196E+02   -.797E+02 -.213E+02 -.206E+02   0.390E-01 0.106E+01 0.908E+00   0.269E-03 0.380E-02 0.137E-02
   -.202E+01 0.171E+02 0.175E+01   0.189E+01 -.172E+02 -.176E+01   0.105E+00 0.473E-01 0.980E-02   -.464E-03 0.396E-04 0.270E-03
   0.128E+02 -.126E+02 0.170E+02   -.123E+02 0.120E+02 -.170E+02   -.447E+00 0.496E+00 0.632E-02   0.135E-02 -.366E-04 0.151E-02
   0.254E+00 -.240E+00 0.174E+02   -.271E+00 0.272E+00 -.176E+02   0.110E-01 -.421E-01 0.246E+00   -.180E-02 -.296E-02 0.549E-03
   0.938E+00 0.104E+00 -.261E+01   -.961E+00 -.440E+00 0.289E+01   0.155E-01 0.283E+00 -.236E+00   -.203E-02 -.558E-02 0.554E-03
   -.154E+02 0.160E+02 -.162E+02   0.147E+02 -.154E+02 0.156E+02   0.617E+00 -.572E+00 0.547E+00   0.178E-02 -.952E-03 0.290E-02
   0.111E+00 -.320E+00 -.175E+02   -.118E+00 0.298E+00 0.175E+02   0.390E-02 0.489E-02 -.112E-01   0.269E-02 0.359E-02 -.648E-03
   -.795E+02 -.193E+02 0.196E+02   0.795E+02 0.205E+02 -.206E+02   -.378E-01 -.104E+01 0.913E+00   -.585E-03 0.194E-02 0.316E-03
   0.198E+02 0.798E+02 0.199E+02   -.210E+02 -.798E+02 -.210E+02   0.105E+01 0.207E-01 0.940E+00   -.661E-03 0.107E-02 -.476E-02
   0.178E+02 -.260E+01 0.173E+01   -.179E+02 0.247E+01 -.174E+01   0.156E+00 0.992E-01 -.208E-02   -.905E-03 0.619E-02 -.137E-02
   -.159E+01 -.170E+01 -.111E+01   0.593E-03 0.107E+00 0.287E+01   0.140E+01 0.139E+01 -.153E+01   -.370E-03 0.826E-03 -.113E-02
   0.137E-01 -.941E-01 0.727E+02   -.604E-02 0.107E+00 -.718E+02   -.136E-01 -.189E-01 -.778E+00   -.327E-02 0.116E-02 -.308E-02
   0.125E+01 0.186E+01 -.134E+01   0.380E+00 -.295E+00 0.314E+01   -.142E+01 -.137E+01 -.156E+01   0.176E-02 -.185E-02 -.249E-02
   0.512E-01 -.378E+00 -.427E+01   -.352E-01 0.400E+00 0.496E+01   -.154E-01 -.359E-01 -.594E+00   0.571E-03 -.289E-02 0.127E-02
   -.215E+01 -.188E+02 -.184E+01   0.227E+01 0.190E+02 0.183E+01   -.112E+00 -.218E+00 -.373E-02   -.863E-03 0.274E-02 0.141E-02
   0.183E+02 0.211E+01 -.188E+01   -.184E+02 -.219E+01 0.189E+01   0.144E+00 0.529E-01 -.152E-01   -.193E-02 0.615E-03 0.407E-02
   -.112E+01 -.441E+00 -.239E+01   0.118E+01 0.793E+00 0.266E+01   -.574E-01 -.319E+00 -.241E+00   -.209E-03 -.536E-02 -.109E-02
   -.179E+02 0.227E+01 0.204E+01   0.181E+02 -.220E+01 -.210E+01   -.137E+00 -.776E-01 0.504E-01   -.168E-02 0.653E-03 0.158E-02
   -.134E+02 0.127E+02 0.169E+02   0.129E+02 -.122E+02 -.169E+02   0.431E+00 -.463E+00 0.123E-01   -.260E-02 0.367E-02 -.139E-02
   -.196E+00 -.536E+00 0.178E+02   0.239E+00 0.558E+00 -.181E+02   -.450E-01 -.318E-01 0.291E+00   0.488E-03 0.501E-02 -.159E-02
   -.185E+02 -.230E+01 -.217E+01   0.186E+02 0.246E+01 0.220E+01   -.144E+00 -.138E+00 -.325E-01   -.151E-02 -.574E-02 0.246E-03
   0.241E+01 0.182E+02 -.179E+01   -.254E+01 -.183E+02 0.179E+01   0.103E+00 0.973E-01 -.571E-02   0.274E-02 0.275E-02 -.851E-03
   -.854E+00 -.154E+01 -.235E+01   0.124E+01 0.162E+01 0.261E+01   -.333E+00 -.858E-01 -.236E+00   -.124E-02 0.397E-03 0.144E-02
   0.251E+00 0.458E+00 -.222E+01   -.596E+00 -.458E+00 0.247E+01   0.306E+00 -.793E-02 -.221E+00   -.876E-03 -.326E-02 0.126E-02
 -----------------------------------------------------------------------------------------------
   -.113E+00 0.114E+01 0.493E+01   -.107E-12 0.558E-12 -.495E-12   0.856E-01 -.173E+01 -.277E+01   0.852E-03 0.130E-02 -.470E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36560      0.03105     -0.01298        -0.001128      0.004033      0.002452
      8.06081      2.72532     -0.01350         0.000477      0.000250     -0.000961
      8.06023      0.03080      2.67794         0.001066     -0.003140      0.008216
      0.00624      0.03328      0.00173         0.003464     -0.005105     -0.001614
      2.68659      2.71348     -0.01874        -0.006486     -0.002722     -0.002973
      5.37819      5.40576     -0.01780         0.003190      0.002155     -0.002124
      8.05671      8.08355      0.00227         0.005579     -0.002626      0.000452
      2.68409      0.03842      2.66557        -0.000690      0.001674     -0.004274
      5.43157      2.66331      2.59175        -0.003214     -0.000147      0.004239
      8.05500      5.40705      2.66547        -0.002493      0.002265      0.004895
      5.37365      0.04633      5.35503         0.006617      0.000995     -0.004075
      8.04962      2.71940      5.35521        -0.002443     -0.000309     -0.001742
      8.05105      0.04201      8.04558         0.000786      0.000869      0.000909
      0.00366      5.39258     -0.01260         0.004725      0.001064      0.000312
      2.69783      8.08837     -0.01192        -0.001512     -0.004408     -0.001580
      0.01087      2.71075      2.66489         0.001694     -0.006102      0.000084
      2.63403      5.46073      2.59261        -0.001715      0.001183      0.002864
      5.38028      8.08322      2.66568         0.000331      0.003086      0.009090
     -0.01175      0.01460      5.35367        -0.004880      0.000169     -0.002883
      2.58830      2.61570      5.43280        -0.001763      0.001766     -0.007220
      5.47894      5.50896      5.43472        -0.004829      0.004012     -0.008633
      8.07660      8.10606      5.35451         0.003858      0.003826     -0.005876
      2.69104      0.01469      8.05967        -0.003159      0.000209      0.001976
      5.37955      2.71382      8.02115         0.003945      0.003136      0.001122
      8.07719      5.40227      8.05945         0.001079     -0.000709      0.009541
      0.00371      8.08731      2.67880        -0.001362     -0.000107      0.002656
      0.01619      5.40125      5.35510         0.004507      0.000904     -0.003124
      2.69047      8.07696      5.35623        -0.000028     -0.000812     -0.002446
     -0.01148      2.71816      8.05808        -0.002352     -0.001205      0.007066
      2.68481      5.40667      8.02202        -0.001164      0.003780     -0.002774
      5.37307      8.10528      8.06034         0.000612     -0.001657      0.000917
      0.01266      8.07840      8.04613         0.001114     -0.004512      0.003213
      9.39864      4.05215      4.02102        -0.004628      0.004722     -0.001056
      1.30149      6.79404      4.04844         0.004466      0.002166     -0.001980
      1.32938      4.03095      6.72938         0.002049     -0.000915      0.004455
      6.75763      6.78966      4.03465         0.002794      0.004365      0.001329
      9.39781      9.41870      4.02134         0.001685      0.001108     -0.000405
      1.31174      1.33572      4.03370         0.000734      0.002660     -0.001023
      6.73826      4.09527      6.73360        -0.001437     -0.001482     -0.001040
      9.42293      6.73953      6.69916        -0.006356     -0.003339      0.001458
      1.34973      9.39834      6.70082         0.003578      0.002283      0.004047
      9.39845      4.06004      9.38249        -0.006406     -0.010671     -0.003420
      1.35799      6.73118      9.35170         0.004810     -0.002374     -0.000983
      1.28440      4.02227      1.27573         0.003675     -0.004526      0.000615
      4.03226      9.42460      4.02099         0.000559      0.005902      0.002789
      6.76508      1.33126      4.04591         0.002805      0.003832      0.001934
      4.05931      6.76459      6.73483        -0.002053      0.003899      0.000196
      6.71162      9.45887      6.69844        -0.003076     -0.005975      0.000378
      9.37224      1.37976      6.69822        -0.001283     -0.005904      0.000024
      4.03074      4.05356      9.26740         0.002937      0.005247     -0.001174
      6.72043      6.74540      9.39297        -0.004311      0.000774     -0.000905
      9.39738      9.42550      9.38392        -0.003173     -0.010807     -0.003340
      1.34501      1.36749      9.39188         0.002755     -0.005997     -0.001074
      6.78245      4.09956      1.27564        -0.003427     -0.009685      0.004915
      9.38046      6.73345      1.33932        -0.005086     -0.002869     -0.001061
      1.35115      9.44585      1.33871         0.002576      0.001502     -0.000145
      4.00540      1.35504      6.73199        -0.003407     -0.002130     -0.000059
      4.03203      9.42070      9.38398        -0.001943      0.005624     -0.002137
      6.70649      1.38376      9.35061        -0.000392      0.001971     -0.011453
      4.07173      6.81127      1.27711         0.003734      0.001327      0.001929
      6.71155      9.40386      1.33862        -0.002611      0.004600     -0.001417
      9.41464      1.37482      1.33799         0.001608     -0.002776     -0.001522
      3.99077      1.31348      1.27526         0.007052     -0.004451      0.004453
      6.75598      1.33282      1.28284        -0.001630     -0.001948      0.003255
      9.39924      4.05284      1.34335        -0.002524     -0.000741      0.000282
      9.40003      1.37360      4.01941        -0.000811      0.000399     -0.000834
      1.34688      1.37509      1.34803         0.001653      0.001685      0.001556
      4.03303      4.06231      1.28768         0.001830      0.001491     -0.002893
      6.71544      6.73988      1.34932        -0.001430     -0.003466      0.000066
      9.39690      9.41935      1.33634         0.002328     -0.000487     -0.002481
      3.98152      1.49173      4.05684        -0.005849     -0.000523     -0.000327
      6.60212      4.11756      4.05692        -0.000957      0.002503     -0.001871
      9.39860      6.73076      4.02013        -0.003213      0.002208      0.004642
      6.69229      1.40728      6.68967        -0.001585      0.002943     -0.002655
      9.39993      4.05860      6.70031        -0.001768     -0.000729      0.000336
      9.39492      1.37438      9.38292        -0.001520     -0.004331      0.008256
      1.30532      6.78878      1.28536         0.005729     -0.004424      0.001585
      4.03219      9.42681      1.34458         0.003464      0.004330     -0.005513
      1.46333      4.00787      4.05347        -0.000327     -0.005125     -0.001415
      4.08687      6.63119      4.05809        -0.000709      0.003800     -0.002043
      6.71036      9.42858      4.01970        -0.001271      0.005202     -0.002466
      1.31724      1.34177      6.72172         0.003818      0.001844      0.003253
      4.03426      4.06057      6.41019        -0.004867      0.004771      0.003490
      6.74832      6.78418      6.72417         0.001609      0.001357      0.004320
      9.39768      9.42474      6.70338         0.002694     -0.003480      0.003861
      4.03489      1.37509      9.36868         0.000997     -0.002472     -0.003308
      6.71205      4.05654      9.36982        -0.004617     -0.003209     -0.005571
      9.40256      6.74432      9.38595         0.000069     -0.011452     -0.004674
      1.35314      9.42611      4.02003         0.004184     -0.000198      0.004417
      1.36999      6.71749      6.69071         0.003839      0.005397      0.001489
      4.03180      9.42372      6.70060        -0.002608      0.009871      0.002346
      1.35097      4.05792      9.36771         0.006017      0.005933     -0.000081
      4.03125      6.73527      9.37120        -0.003256     -0.001675     -0.004996
      6.71642      9.42710      9.38484        -0.002847      0.001580     -0.003686
      1.34700      9.41635      9.38527         0.001504      0.009053     -0.000371
 -----------------------------------------------------------------------------------
    total drift:                                0.016278     -0.723391      0.037710


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25987754 eV

  energy  without entropy=    -1021.25987754  energy(sigma->0) =    -1021.25987754

 d Force = 0.5635303E-05[-0.587E-05, 0.171E-04]  d Energy = 0.6792457E-05-0.116E-05
 d Force =-0.2711456E-01[-0.273E-01,-0.269E-01]  d Ewald  =-0.2711521E-01 0.658E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9876: real time      3.9894


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0274: real time      0.0693
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64496.50 KBytes
  max/ min on nodes  :       4802.62       3671.06

    ORTHCH:  cpu time      0.2143: real time      0.2143
     LOOP+:  cpu time    189.9192: real time    190.1311


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2667: real time      0.2667
    SETDIJ:  cpu time      3.7113: real time      3.7133
     EDDAV:  cpu time     25.8481: real time     25.8667
       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     29.9045: real time     29.9252

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2121387E-02  (-0.1422000E-01)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -16.2527208 magnetization       0.0001674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.17215925
  -Hartree energ DENC   =    -10756.87355169
  -exchange      EXHF   =      2069.64168909
  -V(xc)+E(xc)   XCENC  =      1528.30717194
  PAW double counting   =     61011.57433514   -60403.69219145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15600891
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25775711 eV

  energy without entropy =    -1021.25775711  energy(sigma->0) =    -1021.25775711
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2965
    SETDIJ:  cpu time      3.7016: real time      3.7035
     EDDAV:  cpu time     27.2855: real time     27.3052
       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     31.3435: real time     31.3839

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.2151909E-02  (-0.8848053E-03)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.2527040 magnetization       0.0002213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.17215925
  -Hartree energ DENC   =    -10756.87368381
  -exchange      EXHF   =      2069.64191882
  -V(xc)+E(xc)   XCENC  =      1528.30699674
  PAW double counting   =     61011.56433320   -60403.68174485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15852786
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25990902 eV

  energy without entropy =    -1021.25990902  energy(sigma->0) =    -1021.25990902
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2965
    SETDIJ:  cpu time      3.6960: real time      3.6980
     EDDAV:  cpu time     27.8088: real time     27.8275
       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     31.8644: real time     31.9012

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.1255413E-03  (-0.7109693E-04)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.2526359 magnetization       0.0002534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.17215925
  -Hartree energ DENC   =    -10756.86998155
  -exchange      EXHF   =      2069.64172463
  -V(xc)+E(xc)   XCENC  =      1528.30702215
  PAW double counting   =     61011.53852412   -60403.65575464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16236802
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26003456 eV

  energy without entropy =    -1021.26003456  energy(sigma->0) =    -1021.26003456
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2942
    SETDIJ:  cpu time      3.7040: real time      3.7058
     EDDAV:  cpu time     28.0764: real time     28.0947
       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     32.1421: real time     32.1742

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) : 0.7791088E-05  (-0.1439653E-04)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.2526375 magnetization       0.0002416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.17215925
  -Hartree energ DENC   =    -10756.86494202
  -exchange      EXHF   =      2069.64093179
  -V(xc)+E(xc)   XCENC  =      1528.30686613
  PAW double counting   =     61011.51818585   -60403.63544648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16642079
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26002677 eV

  energy without entropy =    -1021.26002677  energy(sigma->0) =    -1021.26002677
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2958
    SETDIJ:  cpu time      3.7008: real time      3.7021
     EDDAV:  cpu time     28.0569: real time     28.0767
       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     32.1180: real time     32.1530

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.8797292E-06  (-0.5282985E-05)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.2526612 magnetization       0.0002293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.17215925
  -Hartree energ DENC   =    -10756.86371124
  -exchange      EXHF   =      2069.64127952
  -V(xc)+E(xc)   XCENC  =      1528.30688478
  PAW double counting   =     61011.50634055   -60403.62359609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16802392
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26002765 eV

  energy without entropy =    -1021.26002765  energy(sigma->0) =    -1021.26002765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2949: real time      0.2955
    SETDIJ:  cpu time      3.7041: real time      3.7056
     EDDAV:  cpu time     27.7806: real time     27.7995
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8579: real time     31.8789

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.2072015E-06  (-0.1947481E-05)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.2526605 magnetization       0.0002198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.17215925
  -Hartree energ DENC   =    -10756.86364516
  -exchange      EXHF   =      2069.64142919
  -V(xc)+E(xc)   XCENC  =      1528.30691804
  PAW double counting   =     61011.49900442   -60403.61617369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16835941
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26002786 eV

  energy without entropy =    -1021.26002786  energy(sigma->0) =    -1021.26002786
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2962
    SETDIJ:  cpu time      3.7071: real time      3.7084
     EDDAV:  cpu time     26.0669: real time     26.0837
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.0531: real time     30.0894

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.3837094E-06  (-0.5977695E-06)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.2526605 magnetization       0.0002198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.17215925
  -Hartree energ DENC   =    -10756.86319373
  -exchange      EXHF   =      2069.64132952
  -V(xc)+E(xc)   XCENC  =      1528.30691222
  PAW double counting   =     61011.49715991   -60403.61429597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16873895
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26002824 eV

  energy without entropy =    -1021.26002824  energy(sigma->0) =    -1021.26002824
  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 -73.5955       2 -73.5964       3 -73.6180       4 -73.6569       5 -73.6574
       6 -73.6474       7 -73.6612       8 -73.6477       9 -69.8328      10 -73.6493
      11 -73.7347      12 -73.7371      13 -73.6825      14 -73.5971      15 -73.5931
      16 -73.6507      17 -69.8329      18 -73.6428      19 -73.6611      20 -73.5240
      21 -73.5254      22 -73.6562      23 -73.6766      24 -73.7031      25 -73.6752
      26 -73.6131      27 -73.7369      28 -73.7356      29 -73.6786      30 -73.7079
      31 -73.6729      32 -73.6782      33 -61.2911      34 -61.1775      35 -61.3274
      36 -61.3047      37 -61.3801      38 -61.3070      39 -61.3241      40 -61.2534
      41 -61.2560      42 -61.3717      43 -61.2142      44 -61.1389      45 -61.2818
      46 -61.1725      47 -61.3246      48 -61.2501      49 -61.2566      50 -61.2998
      51 -61.2685      52 -61.2161      53 -61.2671      54 -61.1409      55 -61.2251
      56 -61.2203      57 -61.3227      58 -61.3751      59 -61.2173      60 -61.1367
      61 -61.2252      62 -61.2235      63 -61.1408      64 -61.2846      65 -61.1795
      66 -61.2134      67 -61.2411      68 -61.0200      69 -61.2351      70 -61.2813
      71 -61.1492      72 -61.1517      73 -61.2144      74 -61.3297      75 -61.2539
      76 -61.2984      77 -61.2859      78 -61.1786      79 -61.1465      80 -61.1499
      81 -61.2126      82 -61.4819      83 -61.2506      84 -61.4853      85 -61.3187
      86 -61.2111      87 -61.2102      88 -61.3014      89 -61.2138      90 -61.3272
      91 -61.2503      92 -61.2154      93 -61.2069      94 -61.2952      95 -61.2941



 E-fermi :   7.9384     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9384426151

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5292      1.00000
      2     -30.3870      1.00000
      3     -30.3862      1.00000
      4     -30.3787      1.00000
      5     -30.3753      1.00000
      6     -30.3719      1.00000
      7     -30.3419      1.00000
      8     -30.3174      1.00000
      9     -30.3131      1.00000
     10     -30.3109      1.00000
     11     -30.3102      1.00000
     12     -30.3012      1.00000
     13     -30.2985      1.00000
     14     -30.2856      1.00000
     15     -30.2815      1.00000
     16     -30.2778      1.00000
     17     -30.2713      1.00000
     18     -30.2635      1.00000
     19     -30.2616      1.00000
     20     -30.2578      1.00000
     21     -30.2517      1.00000
     22     -30.2258      1.00000
     23     -30.2189      1.00000
     24     -30.2114      1.00000
     25     -30.2067      1.00000
     26     -30.1920      1.00000
     27     -30.1887      1.00000
     28     -30.1853      1.00000
     29     -30.1780      1.00000
     30     -30.1646      1.00000
     31     -28.3549      1.00000
     32     -27.9259      1.00000
     33     -16.1038      1.00000
     34     -16.0432      1.00000
     35     -16.0383      1.00000
     36     -15.7734      1.00000
     37     -15.6935      1.00000
     38     -15.6857      1.00000
     39     -15.6773      1.00000
     40     -15.4100      1.00000
     41     -15.3119      1.00000
     42     -15.2956      1.00000
     43     -15.2808      1.00000
     44     -15.2746      1.00000
     45     -15.2536      1.00000
     46     -15.2500      1.00000
     47     -15.2378      1.00000
     48     -15.2124      1.00000
     49     -15.1816      1.00000
     50     -15.1776      1.00000
     51     -15.1627      1.00000
     52     -15.1620      1.00000
     53     -15.1580      1.00000
     54     -15.1476      1.00000
     55     -15.1415      1.00000
     56     -15.1398      1.00000
     57     -15.1391      1.00000
     58     -15.1347      1.00000
     59     -15.1168      1.00000
     60     -15.1056      1.00000
     61     -15.1003      1.00000
     62     -15.0950      1.00000
     63     -15.0749      1.00000
     64     -15.0154      1.00000
     65     -15.0083      1.00000
     66     -14.9249      1.00000
     67     -14.8956      1.00000
     68     -14.8714      1.00000
     69     -14.5855      1.00000
     70     -14.4442      1.00000
     71     -14.4407      1.00000
     72     -14.4314      1.00000
     73     -14.3772      1.00000
     74     -14.3459      1.00000
     75     -14.3441      1.00000
     76     -14.3176      1.00000
     77     -14.2693      1.00000
     78     -14.2637      1.00000
     79     -14.2567      1.00000
     80     -14.2292      1.00000
     81     -13.8389      1.00000
     82     -13.2826      1.00000
     83     -13.1847      1.00000
     84     -13.1721      1.00000
     85     -13.1567      1.00000
     86     -13.1555      1.00000
     87     -13.1186      1.00000
     88     -13.1150      1.00000
     89     -12.9948      1.00000
     90     -12.7780      1.00000
     91     -12.7751      1.00000
     92     -12.7618      1.00000
     93     -12.7379      1.00000
     94     -12.7354      1.00000
     95     -12.3366      1.00000
     96     -12.0674      1.00000
     97     -12.0632      1.00000
     98     -12.0398      1.00000
     99     -12.0392      1.00000
    100     -12.0369      1.00000
    101     -12.0344      1.00000
    102     -12.0016      1.00000
    103     -11.9805      1.00000
    104     -11.9667      1.00000
    105     -11.9503      1.00000
    106     -11.8951      1.00000
    107     -11.8772      1.00000
    108     -11.7095      1.00000
    109     -11.7003      1.00000
    110     -11.6966      1.00000
    111     -11.6889      1.00000
    112     -11.6773      1.00000
    113     -11.6715      1.00000
    114     -11.6610      1.00000
    115     -11.6607      1.00000
    116     -11.6604      1.00000
    117     -11.6474      1.00000
    118     -11.6379      1.00000
    119     -11.6228      1.00000
    120     -11.6227      1.00000
    121     -11.6147      1.00000
    122     -11.6125      1.00000
    123     -11.6065      1.00000
    124     -11.6042      1.00000
    125     -11.6002      1.00000
    126     -11.5938      1.00000
    127     -11.5932      1.00000
    128     -11.5909      1.00000
    129     -11.5903      1.00000
    130     -11.5886      1.00000
    131     -11.5811      1.00000
    132     -11.5659      1.00000
    133     -11.5618      1.00000
    134     -11.3987      1.00000
    135     -11.3834      1.00000
    136     -11.3474      1.00000
    137     -11.3245      1.00000
    138     -11.0421      1.00000
    139     -11.0003      1.00000
    140     -10.9326      1.00000
    141     -10.9295      1.00000
    142     -10.6869      1.00000
    143     -10.3797      1.00000
    144     -10.0779      1.00000
    145     -10.0729      1.00000
    146     -10.0518      1.00000
    147     -10.0288      1.00000
    148     -10.0155      1.00000
    149      -9.9826      1.00000
    150      -9.9618      1.00000
    151      -9.9376      1.00000
    152      -9.9348      1.00000
    153      -9.9114      1.00000
    154      -9.8471      1.00000
    155      -9.6506      1.00000
    156      -9.6076      1.00000
    157      -9.5708      1.00000
    158      -9.5660      1.00000
    159      -9.5584      1.00000
    160      -9.5180      1.00000
    161      -9.5091      1.00000
    162      -9.4988      1.00000
    163      -9.4965      1.00000
    164      -9.4433      1.00000
    165      -9.4329      1.00000
    166      -9.4276      1.00000
    167      -9.4187      1.00000
    168      -9.3707      1.00000
    169      -9.3687      1.00000
    170      -9.3532      1.00000
    171      -9.2927      1.00000
    172      -9.2902      1.00000
    173      -9.2741      1.00000
    174      -9.2511      1.00000
    175      -9.2415      1.00000
    176      -9.2301      1.00000
    177      -9.2122      1.00000
    178      -9.1617      1.00000
    179      -9.0225      1.00000
    180      -9.0205      1.00000
    181      -9.0116      1.00000
    182      -8.8708      1.00000
    183      -8.8699      1.00000
    184      -8.7876      1.00000
    185      -8.6083      1.00000
    186      -8.4318      1.00000
    187      -8.4104      1.00000
    188      -8.4086      1.00000
    189      -7.7812      1.00000
    190      -7.6760      1.00000
    191      -7.6687      1.00000
    192       0.2619      1.00000
    193       0.2631      1.00000
    194       0.2680      1.00000
    195       0.2693      1.00000
    196       0.2757      1.00000
    197       0.2867      1.00000
    198       1.1702      1.00000
    199       1.1893      1.00000
    200       1.1927      1.00000
    201       1.2027      1.00000
    202       1.2203      1.00000
    203       1.2500      1.00000
    204       1.2528      1.00000
    205       1.2564      1.00000
    206       1.2616      1.00000
    207       1.2621      1.00000
    208       1.2894      1.00000
    209       1.3235      1.00000
    210       1.3263      1.00000
    211       1.3318      1.00000
    212       1.3435      1.00000
    213       1.3458      1.00000
    214       1.3521      1.00000
    215       1.3590      1.00000
    216       1.3745      1.00000
    217       1.3753      1.00000
    218       1.3871      1.00000
    219       1.4040      1.00000
    220       1.4252      1.00000
    221       1.4598      1.00000
    222       1.4628      1.00000
    223       1.4684      1.00000
    224       1.5882      1.00000
    225       1.5934      1.00000
    226       1.6022      1.00000
    227       1.6307      1.00000
    228       1.6322      1.00000
    229       1.6388      1.00000
    230       1.6405      1.00000
    231       1.6457      1.00000
    232       1.6748      1.00000
    233       1.6782      1.00000
    234       1.6829      1.00000
    235       1.6856      1.00000
    236       1.6949      1.00000
    237       1.6962      1.00000
    238       1.7199      1.00000
    239       1.7223      1.00000
    240       1.7270      1.00000
    241       1.7287      1.00000
    242       1.7431      1.00000
    243       1.7459      1.00000
    244       1.7934      1.00000
    245       1.8150      1.00000
    246       1.8215      1.00000
    247       1.8617      1.00000
    248       1.8724      1.00000
    249       1.8987      1.00000
    250       1.9133      1.00000
    251       1.9815      1.00000
    252       1.9867      1.00000
    253       2.0118      1.00000
    254       2.0153      1.00000
    255       2.0298      1.00000
    256       2.0401      1.00000
    257       2.0972      1.00000
    258       2.1063      1.00000
    259       2.1311      1.00000
    260       2.1506      1.00000
    261       2.1882      1.00000
    262       2.1905      1.00000
    263       2.2431      1.00000
    264       2.2514      1.00000
    265       2.2546      1.00000
    266       2.4905      1.00000
    267       2.4993      1.00000
    268       2.5071      1.00000
    269       2.5120      1.00000
    270       2.5166      1.00000
    271       2.5202      1.00000
    272       2.5419      1.00000
    273       2.5505      1.00000
    274       2.5651      1.00000
    275       2.6676      1.00000
    276       2.6886      1.00000
    277       2.6979      1.00000
    278       2.8855      1.00000
    279       2.9641      1.00000
    280       2.9742      1.00000
    281       2.9809      1.00000
    282       3.0050      1.00000
    283       3.0178      1.00000
    284       3.0356      1.00000
    285       3.0455      1.00000
    286       3.0744      1.00000
    287       3.0875      1.00000
    288       3.1178      1.00000
    289       3.1337      1.00000
    290       3.1355      1.00000
    291       3.1632      1.00000
    292       3.1844      1.00000
    293       3.1948      1.00000
    294       3.2027      1.00000
    295       3.2194      1.00000
    296       3.2373      1.00000
    297       3.2409      1.00000
    298       3.2726      1.00000
    299       3.2783      1.00000
    300       3.2837      1.00000
    301       3.3026      1.00000
    302       3.3085      1.00000
    303       3.3104      1.00000
    304       3.3250      1.00000
    305       3.3295      1.00000
    306       3.3351      1.00000
    307       3.3400      1.00000
    308       3.3635      1.00000
    309       3.3659      1.00000
    310       3.3795      1.00000
    311       3.3824      1.00000
    312       3.3898      1.00000
    313       3.4457      1.00000
    314       3.4502      1.00000
    315       3.4611      1.00000
    316       3.4622      1.00000
    317       3.4731      1.00000
    318       3.5221      1.00000
    319       3.5238      1.00000
    320       3.5339      1.00000
    321       3.5540      1.00000
    322       3.5811      1.00000
    323       3.6037      1.00000
    324       3.6142      1.00000
    325       3.6247      1.00000
    326       3.6309      1.00000
    327       3.6717      1.00000
    328       3.7148      1.00000
    329       3.7235      1.00000
    330       3.7373      1.00000
    331       3.7501      1.00000
    332       3.7917      1.00000
    333       3.7939      1.00000
    334       3.8039      1.00000
    335       3.8419      1.00000
    336       3.8467      1.00000
    337       3.8508      1.00000
    338       3.8724      1.00000
    339       3.8763      1.00000
    340       3.8805      1.00000
    341       3.8842      1.00000
    342       3.9056      1.00000
    343       3.9075      1.00000
    344       3.9077      1.00000
    345       3.9111      1.00000
    346       3.9148      1.00000
    347       3.9369      1.00000
    348       3.9457      1.00000
    349       3.9484      1.00000
    350       3.9829      1.00000
    351       4.0005      1.00000
    352       4.0060      1.00000
    353       4.0163      1.00000
    354       4.0962      1.00000
    355       4.1053      1.00000
    356       4.1100      1.00000
    357       4.3194      1.00000
    358       4.3623      1.00000
    359       4.3941      1.00000
    360       4.4049      1.00000
    361       4.4062      1.00000
    362       4.4208      1.00000
    363       4.4417      1.00000
    364       4.4508      1.00000
    365       4.4637      1.00000
    366       4.4673      1.00000
    367       4.4697      1.00000
    368       4.4840      1.00000
    369       4.6442      1.00000
    370       4.6456      1.00000
    371       4.6529      1.00000
    372       4.7087      1.00000
    373       4.7269      1.00000
    374       4.7290      1.00000
    375       4.7297      1.00000
    376       4.7423      1.00000
    377       4.7627      1.00000
    378       4.7762      1.00000
    379       4.7800      1.00000
    380       4.7895      1.00000
    381       7.7068      1.00000
    382       8.4644      0.00000
    383       8.4671      0.00000
    384       8.4820      0.00000
    385       8.4941      0.00000
    386       8.5512      0.00000
    387       8.5648      0.00000
    388       8.5651      0.00000
    389       8.5709      0.00000
    390       8.5716      0.00000
    391       8.5881      0.00000
    392       8.6215      0.00000
    393       8.6297      0.00000
    394       8.6391      0.00000
    395       8.6426      0.00000
    396       8.6428      0.00000
    397       8.6486      0.00000
    398       8.6524      0.00000
    399       8.6534      0.00000
    400       8.6544      0.00000
    401       8.6557      0.00000
    402       8.6591      0.00000
    403       8.6742      0.00000
    404       8.6782      0.00000
    405       8.6803      0.00000
    406       8.6833      0.00000
    407       8.6964      0.00000
    408       8.7028      0.00000
    409       8.7125      0.00000
    410       8.7147      0.00000
    411       8.7380      0.00000
    412       8.7448      0.00000
    413       8.7563      0.00000
    414       8.7627      0.00000
    415       8.7690      0.00000
    416       8.7701      0.00000
    417       8.7711      0.00000
    418       8.7744      0.00000
    419       8.7761      0.00000
    420       8.7770      0.00000
    421       8.7804      0.00000
    422       8.7835      0.00000
    423       8.7845      0.00000
    424       8.7862      0.00000
    425       8.7884      0.00000
    426       8.7893      0.00000
    427       8.7914      0.00000
    428       8.7920      0.00000
    429       8.7953      0.00000
    430       8.8022      0.00000
    431       8.8087      0.00000
    432       8.8134      0.00000
    433       8.8200      0.00000
    434       8.8215      0.00000
    435       8.8247      0.00000
    436       8.8310      0.00000
    437       8.8391      0.00000
    438       8.8443      0.00000
    439       8.8550      0.00000
    440       8.8563      0.00000
    441       8.8655      0.00000
    442       8.8664      0.00000
    443       8.8733      0.00000
    444       8.8790      0.00000
    445       8.8802      0.00000
    446       8.8861      0.00000
    447       8.8865      0.00000
    448       8.8874      0.00000
    449       8.8959      0.00000
    450       8.9019      0.00000
    451       8.9037      0.00000
    452       8.9286      0.00000
    453       8.9364      0.00000
    454       8.9502      0.00000
    455       8.9516      0.00000
    456       8.9616      0.00000
    457       8.9634      0.00000
    458       8.9658      0.00000
    459       8.9717      0.00000
    460       8.9742      0.00000
    461       8.9774      0.00000
    462       8.9791      0.00000
    463       8.9819      0.00000
    464       8.9844      0.00000
 Fermi energy:         7.9384426151

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5292      1.00000
      2     -30.3870      1.00000
      3     -30.3862      1.00000
      4     -30.3787      1.00000
      5     -30.3753      1.00000
      6     -30.3719      1.00000
      7     -30.3418      1.00000
      8     -30.3175      1.00000
      9     -30.3132      1.00000
     10     -30.3108      1.00000
     11     -30.3101      1.00000
     12     -30.3012      1.00000
     13     -30.2984      1.00000
     14     -30.2856      1.00000
     15     -30.2814      1.00000
     16     -30.2778      1.00000
     17     -30.2707      1.00000
     18     -30.2631      1.00000
     19     -30.2623      1.00000
     20     -30.2579      1.00000
     21     -30.2518      1.00000
     22     -30.2258      1.00000
     23     -30.2190      1.00000
     24     -30.2114      1.00000
     25     -30.2067      1.00000
     26     -30.1916      1.00000
     27     -30.1886      1.00000
     28     -30.1852      1.00000
     29     -30.1785      1.00000
     30     -30.1647      1.00000
     31     -28.3543      1.00000
     32     -27.9264      1.00000
     33     -16.1038      1.00000
     34     -16.0432      1.00000
     35     -16.0383      1.00000
     36     -15.7734      1.00000
     37     -15.6935      1.00000
     38     -15.6857      1.00000
     39     -15.6772      1.00000
     40     -15.4100      1.00000
     41     -15.3119      1.00000
     42     -15.2956      1.00000
     43     -15.2808      1.00000
     44     -15.2748      1.00000
     45     -15.2535      1.00000
     46     -15.2501      1.00000
     47     -15.2378      1.00000
     48     -15.2123      1.00000
     49     -15.1816      1.00000
     50     -15.1775      1.00000
     51     -15.1628      1.00000
     52     -15.1620      1.00000
     53     -15.1580      1.00000
     54     -15.1476      1.00000
     55     -15.1415      1.00000
     56     -15.1398      1.00000
     57     -15.1391      1.00000
     58     -15.1347      1.00000
     59     -15.1168      1.00000
     60     -15.1056      1.00000
     61     -15.1000      1.00000
     62     -15.0950      1.00000
     63     -15.0750      1.00000
     64     -15.0155      1.00000
     65     -15.0081      1.00000
     66     -14.9245      1.00000
     67     -14.8961      1.00000
     68     -14.8714      1.00000
     69     -14.5854      1.00000
     70     -14.4442      1.00000
     71     -14.4406      1.00000
     72     -14.4314      1.00000
     73     -14.3771      1.00000
     74     -14.3459      1.00000
     75     -14.3441      1.00000
     76     -14.3177      1.00000
     77     -14.2691      1.00000
     78     -14.2637      1.00000
     79     -14.2569      1.00000
     80     -14.2292      1.00000
     81     -13.8390      1.00000
     82     -13.2826      1.00000
     83     -13.1847      1.00000
     84     -13.1721      1.00000
     85     -13.1566      1.00000
     86     -13.1557      1.00000
     87     -13.1186      1.00000
     88     -13.1150      1.00000
     89     -12.9948      1.00000
     90     -12.7780      1.00000
     91     -12.7747      1.00000
     92     -12.7622      1.00000
     93     -12.7379      1.00000
     94     -12.7354      1.00000
     95     -12.3366      1.00000
     96     -12.0675      1.00000
     97     -12.0632      1.00000
     98     -12.0400      1.00000
     99     -12.0396      1.00000
    100     -12.0362      1.00000
    101     -12.0346      1.00000
    102     -12.0016      1.00000
    103     -11.9807      1.00000
    104     -11.9668      1.00000
    105     -11.9502      1.00000
    106     -11.8950      1.00000
    107     -11.8773      1.00000
    108     -11.7095      1.00000
    109     -11.7003      1.00000
    110     -11.6967      1.00000
    111     -11.6888      1.00000
    112     -11.6773      1.00000
    113     -11.6715      1.00000
    114     -11.6615      1.00000
    115     -11.6604      1.00000
    116     -11.6603      1.00000
    117     -11.6474      1.00000
    118     -11.6379      1.00000
    119     -11.6229      1.00000
    120     -11.6227      1.00000
    121     -11.6147      1.00000
    122     -11.6125      1.00000
    123     -11.6064      1.00000
    124     -11.6042      1.00000
    125     -11.6001      1.00000
    126     -11.5938      1.00000
    127     -11.5929      1.00000
    128     -11.5910      1.00000
    129     -11.5906      1.00000
    130     -11.5885      1.00000
    131     -11.5811      1.00000
    132     -11.5660      1.00000
    133     -11.5618      1.00000
    134     -11.3987      1.00000
    135     -11.3836      1.00000
    136     -11.3478      1.00000
    137     -11.3240      1.00000
    138     -11.0423      1.00000
    139     -11.0000      1.00000
    140     -10.9327      1.00000
    141     -10.9288      1.00000
    142     -10.6863      1.00000
    143     -10.3806      1.00000
    144     -10.0780      1.00000
    145     -10.0729      1.00000
    146     -10.0518      1.00000
    147     -10.0288      1.00000
    148     -10.0158      1.00000
    149      -9.9829      1.00000
    150      -9.9629      1.00000
    151      -9.9365      1.00000
    152      -9.9359      1.00000
    153      -9.9099      1.00000
    154      -9.8473      1.00000
    155      -9.6499      1.00000
    156      -9.6076      1.00000
    157      -9.5706      1.00000
    158      -9.5660      1.00000
    159      -9.5584      1.00000
    160      -9.5179      1.00000
    161      -9.5092      1.00000
    162      -9.4986      1.00000
    163      -9.4965      1.00000
    164      -9.4437      1.00000
    165      -9.4335      1.00000
    166      -9.4277      1.00000
    167      -9.4182      1.00000
    168      -9.3707      1.00000
    169      -9.3686      1.00000
    170      -9.3532      1.00000
    171      -9.2941      1.00000
    172      -9.2891      1.00000
    173      -9.2743      1.00000
    174      -9.2520      1.00000
    175      -9.2416      1.00000
    176      -9.2288      1.00000
    177      -9.2125      1.00000
    178      -9.1617      1.00000
    179      -9.0229      1.00000
    180      -9.0176      1.00000
    181      -9.0128      1.00000
    182      -8.8739      1.00000
    183      -8.8692      1.00000
    184      -8.7852      1.00000
    185      -8.6092      1.00000
    186      -8.4316      1.00000
    187      -8.4110      1.00000
    188      -8.4084      1.00000
    189      -7.7814      1.00000
    190      -7.6761      1.00000
    191      -7.6687      1.00000
    192       0.2619      1.00000
    193       0.2630      1.00000
    194       0.2680      1.00000
    195       0.2694      1.00000
    196       0.2757      1.00000
    197       0.2867      1.00000
    198       1.1702      1.00000
    199       1.1897      1.00000
    200       1.1924      1.00000
    201       1.2028      1.00000
    202       1.2202      1.00000
    203       1.2501      1.00000
    204       1.2528      1.00000
    205       1.2564      1.00000
    206       1.2615      1.00000
    207       1.2621      1.00000
    208       1.2894      1.00000
    209       1.3235      1.00000
    210       1.3263      1.00000
    211       1.3318      1.00000
    212       1.3435      1.00000
    213       1.3457      1.00000
    214       1.3521      1.00000
    215       1.3590      1.00000
    216       1.3745      1.00000
    217       1.3753      1.00000
    218       1.3871      1.00000
    219       1.4039      1.00000
    220       1.4253      1.00000
    221       1.4598      1.00000
    222       1.4634      1.00000
    223       1.4679      1.00000
    224       1.5882      1.00000
    225       1.5933      1.00000
    226       1.6023      1.00000
    227       1.6304      1.00000
    228       1.6324      1.00000
    229       1.6385      1.00000
    230       1.6407      1.00000
    231       1.6457      1.00000
    232       1.6748      1.00000
    233       1.6781      1.00000
    234       1.6831      1.00000
    235       1.6856      1.00000
    236       1.6950      1.00000
    237       1.6961      1.00000
    238       1.7199      1.00000
    239       1.7224      1.00000
    240       1.7270      1.00000
    241       1.7287      1.00000
    242       1.7431      1.00000
    243       1.7459      1.00000
    244       1.7934      1.00000
    245       1.8150      1.00000
    246       1.8215      1.00000
    247       1.8617      1.00000
    248       1.8724      1.00000
    249       1.8987      1.00000
    250       1.9133      1.00000
    251       1.9815      1.00000
    252       1.9867      1.00000
    253       2.0118      1.00000
    254       2.0153      1.00000
    255       2.0298      1.00000
    256       2.0401      1.00000
    257       2.0970      1.00000
    258       2.1063      1.00000
    259       2.1311      1.00000
    260       2.1509      1.00000
    261       2.1882      1.00000
    262       2.1906      1.00000
    263       2.2429      1.00000
    264       2.2515      1.00000
    265       2.2546      1.00000
    266       2.4905      1.00000
    267       2.4993      1.00000
    268       2.5073      1.00000
    269       2.5119      1.00000
    270       2.5165      1.00000
    271       2.5202      1.00000
    272       2.5419      1.00000
    273       2.5505      1.00000
    274       2.5651      1.00000
    275       2.6676      1.00000
    276       2.6884      1.00000
    277       2.6981      1.00000
    278       2.8855      1.00000
    279       2.9641      1.00000
    280       2.9742      1.00000
    281       2.9810      1.00000
    282       3.0050      1.00000
    283       3.0179      1.00000
    284       3.0356      1.00000
    285       3.0455      1.00000
    286       3.0744      1.00000
    287       3.0874      1.00000
    288       3.1172      1.00000
    289       3.1343      1.00000
    290       3.1354      1.00000
    291       3.1631      1.00000
    292       3.1842      1.00000
    293       3.1950      1.00000
    294       3.2027      1.00000
    295       3.2194      1.00000
    296       3.2385      1.00000
    297       3.2397      1.00000
    298       3.2725      1.00000
    299       3.2783      1.00000
    300       3.2837      1.00000
    301       3.3027      1.00000
    302       3.3085      1.00000
    303       3.3105      1.00000
    304       3.3252      1.00000
    305       3.3293      1.00000
    306       3.3349      1.00000
    307       3.3402      1.00000
    308       3.3635      1.00000
    309       3.3657      1.00000
    310       3.3796      1.00000
    311       3.3825      1.00000
    312       3.3897      1.00000
    313       3.4457      1.00000
    314       3.4502      1.00000
    315       3.4611      1.00000
    316       3.4623      1.00000
    317       3.4731      1.00000
    318       3.5222      1.00000
    319       3.5240      1.00000
    320       3.5339      1.00000
    321       3.5540      1.00000
    322       3.5811      1.00000
    323       3.6045      1.00000
    324       3.6141      1.00000
    325       3.6239      1.00000
    326       3.6309      1.00000
    327       3.6716      1.00000
    328       3.7148      1.00000
    329       3.7246      1.00000
    330       3.7363      1.00000
    331       3.7501      1.00000
    332       3.7918      1.00000
    333       3.7938      1.00000
    334       3.8038      1.00000
    335       3.8417      1.00000
    336       3.8479      1.00000
    337       3.8498      1.00000
    338       3.8723      1.00000
    339       3.8765      1.00000
    340       3.8804      1.00000
    341       3.8842      1.00000
    342       3.9054      1.00000
    343       3.9075      1.00000
    344       3.9080      1.00000
    345       3.9112      1.00000
    346       3.9145      1.00000
    347       3.9368      1.00000
    348       3.9458      1.00000
    349       3.9484      1.00000
    350       3.9829      1.00000
    351       4.0005      1.00000
    352       4.0061      1.00000
    353       4.0163      1.00000
    354       4.0962      1.00000
    355       4.1051      1.00000
    356       4.1103      1.00000
    357       4.3193      1.00000
    358       4.3624      1.00000
    359       4.3941      1.00000
    360       4.4048      1.00000
    361       4.4063      1.00000
    362       4.4207      1.00000
    363       4.4417      1.00000
    364       4.4506      1.00000
    365       4.4638      1.00000
    366       4.4676      1.00000
    367       4.4695      1.00000
    368       4.4840      1.00000
    369       4.6442      1.00000
    370       4.6458      1.00000
    371       4.6527      1.00000
    372       4.7087      1.00000
    373       4.7274      1.00000
    374       4.7287      1.00000
    375       4.7296      1.00000
    376       4.7423      1.00000
    377       4.7627      1.00000
    378       4.7757      1.00000
    379       4.7805      1.00000
    380       4.7895      1.00000
    381       7.7081      1.00000
    382       8.4644      0.00000
    383       8.4671      0.00000
    384       8.4820      0.00000
    385       8.4940      0.00000
    386       8.5512      0.00000
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    388       8.5654      0.00000
    389       8.5707      0.00000
    390       8.5714      0.00000
    391       8.5880      0.00000
    392       8.6215      0.00000
    393       8.6298      0.00000
    394       8.6390      0.00000
    395       8.6427      0.00000
    396       8.6428      0.00000
    397       8.6489      0.00000
    398       8.6527      0.00000
    399       8.6531      0.00000
    400       8.6548      0.00000
    401       8.6551      0.00000
    402       8.6591      0.00000
    403       8.6751      0.00000
    404       8.6771      0.00000
    405       8.6803      0.00000
    406       8.6834      0.00000
    407       8.6961      0.00000
    408       8.7031      0.00000
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    410       8.7153      0.00000
    411       8.7380      0.00000
    412       8.7449      0.00000
    413       8.7564      0.00000
    414       8.7628      0.00000
    415       8.7690      0.00000
    416       8.7701      0.00000
    417       8.7714      0.00000
    418       8.7740      0.00000
    419       8.7760      0.00000
    420       8.7770      0.00000
    421       8.7805      0.00000
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    423       8.7846      0.00000
    424       8.7863      0.00000
    425       8.7884      0.00000
    426       8.7893      0.00000
    427       8.7916      0.00000
    428       8.7920      0.00000
    429       8.7952      0.00000
    430       8.8021      0.00000
    431       8.8087      0.00000
    432       8.8134      0.00000
    433       8.8198      0.00000
    434       8.8218      0.00000
    435       8.8248      0.00000
    436       8.8311      0.00000
    437       8.8393      0.00000
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    450       8.9020      0.00000
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    452       8.9286      0.00000
    453       8.9365      0.00000
    454       8.9502      0.00000
    455       8.9515      0.00000
    456       8.9616      0.00000
    457       8.9635      0.00000
    458       8.9659      0.00000
    459       8.9718      0.00000
    460       8.9745      0.00000
    461       8.9772      0.00000
    462       8.9790      0.00000
    463       8.9819      0.00000
    464       8.9850      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
 21.749 -16.323  -0.009  -0.010   0.011   0.006   0.006  -0.008
-16.323   8.070   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.583   0.004  -0.002  -5.312  -0.003   0.002
 -0.010   0.005   0.004  10.583  -0.001  -0.003  -5.313   0.002
  0.011  -0.005  -0.002  -0.001  10.584   0.002   0.002  -5.315
  0.006  -0.003  -5.312  -0.003   0.002  14.045   0.002  -0.002
  0.006  -0.004  -0.003  -5.313   0.002   0.002  14.045  -0.002
 -0.008   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000  -0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002   0.000  -0.002   0.002  -0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -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
 21.745 -16.319  -0.009  -0.010   0.011   0.006   0.006  -0.008
-16.319   8.067   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.580   0.003  -0.001  -5.310  -0.002   0.002
 -0.010   0.005   0.003  10.580  -0.001  -0.002  -5.311   0.002
  0.011  -0.005  -0.001  -0.001  10.579   0.002   0.002  -5.312
  0.006  -0.003  -5.310  -0.002   0.002  14.043   0.002  -0.002
  0.006  -0.004  -0.002  -5.311   0.002   0.002  14.043  -0.002
 -0.008   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.003  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.001   0.005   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.008  -0.008   0.010   0.002   0.003  -0.003  -0.009   0.025  -0.002  -0.008   0.006  -0.001   0.005  -0.000
 -0.001  -0.008   2.059   0.001  -0.000  -0.082  -0.000   0.000   0.005  -0.002   0.002  -0.001  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060  -0.000  -0.000  -0.082   0.000  -0.001  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000  -0.000   2.061   0.000   0.000  -0.083  -0.007  -0.001  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.003  -0.000  -0.082   0.000   0.000   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.004  -0.001   0.001   0.000  -0.000
  0.000  -0.009   0.005  -0.001  -0.007  -0.003   0.000   0.003   0.769  -0.005   0.003   0.032  -0.002   0.151  -0.001   0.001
  0.000   0.025  -0.002  -0.003  -0.001   0.002   0.002   0.000  -0.005   0.763  -0.006  -0.007   0.006  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.003  -0.006   0.265  -0.001  -0.002   0.001  -0.001   0.047
  0.000  -0.008  -0.001   0.006  -0.008   0.000  -0.003   0.004   0.032  -0.007  -0.001   0.769  -0.003   0.007  -0.001  -0.000
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.151  -0.001   0.001   0.007  -0.000   0.031  -0.000   0.000
  0.001   0.005   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.001   0.001  -0.000   0.031  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.001   0.047  -0.000  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.007  -0.001  -0.000   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.069   0.262   0.016  -0.008  -0.165  -0.014   0.004   0.043  -0.055   0.024  -0.005  -0.039   0.008  -0.011   0.004
  0.001  -0.008  -0.002  -0.004   0.024   0.002   0.004  -0.029  -0.091   0.101  -0.002  -0.084  -0.003  -0.019   0.021  -0.000
 -0.003  -0.010   0.186  -0.009   0.003  -0.123  -0.003   0.000   0.028  -0.002  -0.012  -0.004  -0.006   0.005   0.001  -0.002
 -0.001   0.064  -0.011  -0.318   0.003   0.015   0.204  -0.002   0.003   0.040  -0.025  -0.048   0.030   0.001   0.007  -0.004
 -0.000   0.041   0.003  -0.009   0.183   0.000   0.003  -0.124  -0.007  -0.004   0.032  -0.014   0.004  -0.001  -0.001   0.006
  0.006  -0.039   0.014   0.015  -0.008  -0.004  -0.005   0.003  -0.002  -0.031   0.006   0.011  -0.034  -0.001  -0.007   0.001
 -0.001  -0.043   0.006  -0.002  -0.233  -0.003   0.000   0.158   0.012   0.001   0.007   0.010   0.023   0.002   0.000   0.001
 -0.005   0.078  -0.330  -0.021   0.010   0.188   0.015  -0.005  -0.050   0.062  -0.027   0.004   0.045  -0.009   0.012  -0.005
 -0.001   0.009   0.004   0.006  -0.033  -0.003  -0.005   0.032   0.101  -0.112   0.002   0.093   0.002   0.020  -0.023   0.000
  0.003   0.013  -0.236   0.009  -0.003   0.140   0.003  -0.000  -0.032   0.004   0.014   0.005   0.007  -0.006  -0.000   0.002
  0.002  -0.073   0.015   0.402  -0.004  -0.016  -0.233   0.002  -0.003  -0.047   0.029   0.056  -0.035  -0.001  -0.008   0.005
  0.001  -0.046  -0.002   0.011  -0.233  -0.000  -0.004   0.141   0.010   0.004  -0.036   0.016  -0.005   0.001   0.001  -0.006
 -0.006   0.042  -0.016  -0.017   0.009   0.005   0.005  -0.003   0.001   0.034  -0.007  -0.012   0.039   0.001   0.007  -0.001
  0.000   0.049  -0.008   0.001   0.297   0.003   0.000  -0.180  -0.014  -0.001  -0.008  -0.013  -0.025  -0.003  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -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   0.001  -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   0.948   0.786   9.613
    2        2.032   5.847   0.948   0.786   9.612
    3        2.032   5.846   0.945   0.784   9.608
    4        2.031   5.846   0.942   0.780   9.599
    5        2.030   5.845   0.934   0.776   9.585
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.737   1.178   9.801
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.929   0.774   9.577
   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   0.947   0.786   9.612
   15        2.032   5.847   0.948   0.786   9.613
   16        2.031   5.845   0.938   0.779   9.592
   17        2.073   5.814   0.737   1.178   9.801
   18        2.031   5.845   0.939   0.779   9.594
   19        2.032   5.847   0.951   0.785   9.615
   20        2.042   5.840   1.024   0.813   9.719
   21        2.042   5.840   1.024   0.813   9.719
   22        2.032   5.847   0.952   0.785   9.617
   23        2.032   5.847   0.948   0.783   9.611
   24        2.031   5.844   0.939   0.780   9.594
   25        2.032   5.847   0.949   0.784   9.612
   26        2.032   5.847   0.946   0.785   9.610
   27        2.030   5.844   0.930   0.774   9.577
   28        2.030   5.844   0.929   0.774   9.577
   29        2.032   5.847   0.948   0.783   9.611
   30        2.031   5.844   0.939   0.780   9.593
   31        2.032   5.847   0.949   0.784   9.612
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.577   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.087
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.081
   41        1.576   3.505   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.501   0.000   0.000   5.078
   46        1.577   3.512   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.086
   48        1.576   3.504   0.000   0.000   5.080
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   3.507   0.000   0.000   5.083
   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.507   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.507   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.579   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   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   3.508   0.000   0.000   5.086
   91        1.577   3.503   0.000   0.000   5.080
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.885  25.840 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.010   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.884   0.892
   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  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.892
   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  -0.000
   21       -0.000  -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000  -0.000  -0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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   0.000   0.000   0.000   0.000
   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   0.000   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      0.0747: real time      0.0747
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     54.3916: real time     54.4220
    FORNL :  cpu time      0.6568: real time      0.6574
    STRESS:  cpu time      1.9430: real time      1.9445
    FORCOR:  cpu time      0.2716: real time      0.2717
    FORHAR:  cpu time      0.0244: real time      0.0249
    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  -18354.75042-18355.94098-18363.88155    14.65730     1.13460     3.88564
  Hartree  3586.21595  3585.53490  3585.11033    -2.23933     0.48689     1.66405
  E(xc)   -2770.20369 -2770.20640 -2770.22282     0.14032     0.00257     0.00835
  Local   -1465.02959 -1463.19120 -1454.18525   -10.45013    -1.57003    -5.49415
  n-local   724.69060   724.88882   724.86169    -1.66466    -0.12078    -0.18159
  augment  -572.51803  -572.51474  -572.90515    -1.58741    -0.00736    -0.01318
  Kinetic 15511.39405 15511.39822 15510.41109     1.57418     0.03719     0.13586
  Fock     -982.54053  -982.53912  -981.60590     1.75971    -0.05334    -0.09248
  -------------------------------------------------------------------------------------
  Total      37.43045    37.60161    37.75453     2.18997    -0.09025    -0.08751
  in kB      48.52565    48.74754    48.94579     2.83913    -0.11701    -0.11345
  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
 -----------------------------------------------------------------------------------------------
   -.825E+00 -.190E+02 -.174E+02   0.391E+00 0.193E+02 0.178E+02   0.332E+00 -.280E+00 -.306E+00   0.168E-02 -.123E-02 0.190E-03
   0.189E+02 0.113E+01 -.172E+02   -.193E+02 -.673E+00 0.176E+02   0.256E+00 -.357E+00 -.312E+00   0.217E-02 0.442E-03 0.309E-03
   0.193E+02 -.192E+02 -.168E+01   -.196E+02 0.195E+02 0.197E+01   0.229E+00 -.259E+00 -.213E+00   0.175E-02 -.103E-02 -.120E-02
   -.440E+01 -.495E+01 -.265E+01   0.441E+01 0.495E+01 0.286E+01   -.646E-02 -.104E-01 -.166E+00   -.102E-02 -.686E-03 0.393E-03
   -.382E+02 -.389E+02 -.415E+02   0.380E+02 0.387E+02 0.419E+02   0.138E+00 0.148E+00 -.352E+00   -.713E-03 0.209E-02 0.136E-02
   0.394E+02 0.394E+02 -.409E+02   -.392E+02 -.391E+02 0.414E+02   -.161E+00 -.178E+00 -.366E+00   -.499E-03 0.101E-02 0.165E-02
   0.472E+01 0.506E+01 -.305E+01   -.473E+01 -.502E+01 0.325E+01   0.700E-02 -.310E-01 -.159E+00   0.168E-02 -.787E-04 0.109E-02
   -.428E+02 -.430E+02 -.398E+02   0.425E+02 0.428E+02 0.389E+02   0.253E+00 0.174E+00 0.715E+00   -.181E-02 -.200E-02 0.746E-03
   0.115E+03 -.115E+03 -.115E+03   -.115E+03 0.115E+03 0.116E+03   -.204E+00 0.211E+00 0.308E+00   0.793E-03 0.394E-03 -.522E-03
   0.429E+02 0.428E+02 -.400E+02   -.427E+02 -.425E+02 0.391E+02   -.164E+00 -.271E+00 0.722E+00   0.188E-02 0.158E-02 -.943E-03
   0.376E+02 -.457E+02 0.390E+02   -.369E+02 0.453E+02 -.389E+02   -.546E+00 0.243E+00 -.764E-01   0.418E-03 -.142E-02 -.628E-03
   0.460E+02 -.374E+02 0.393E+02   -.457E+02 0.367E+02 -.392E+02   -.245E+00 0.546E+00 -.811E-01   0.217E-02 0.987E-03 -.151E-03
   0.569E+01 -.539E+01 0.735E+01   -.570E+01 0.540E+01 -.714E+01   0.985E-02 -.127E-01 -.169E+00   0.201E-02 -.982E-03 -.506E-03
   -.196E+02 0.162E+00 -.174E+02   0.199E+02 -.578E+00 0.178E+02   -.248E+00 0.312E+00 -.305E+00   -.931E-03 0.761E-03 0.862E-03
   0.368E+00 0.195E+02 -.172E+02   0.551E-01 -.198E+02 0.176E+02   -.320E+00 0.248E+00 -.305E+00   -.259E-02 -.410E-03 0.149E-02
   -.431E+02 -.416E+02 -.396E+02   0.429E+02 0.414E+02 0.386E+02   0.171E+00 0.200E+00 0.709E+00   -.125E-02 0.170E-02 -.515E-03
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.115E+03   0.215E+00 -.197E+00 0.308E+00   -.114E-02 0.494E-03 -.615E-03
   0.420E+02 0.433E+02 -.394E+02   -.417E+02 -.431E+02 0.385E+02   -.228E+00 -.176E+00 0.703E+00   0.116E-02 -.143E-02 -.108E-02
   -.119E+02 -.121E+02 -.308E+00   0.119E+02 0.121E+02 -.219E+00   0.492E-01 0.338E-01 0.407E+00   -.748E-03 -.443E-03 -.110E-02
   -.118E+03 -.118E+03 0.113E+03   0.117E+03 0.117E+03 -.112E+03   0.109E+01 0.108E+01 -.840E+00   -.153E-02 0.670E-03 0.922E-03
   0.118E+03 0.118E+03 0.113E+03   -.117E+03 -.117E+03 -.112E+03   -.108E+01 -.106E+01 -.828E+00   0.553E-03 0.634E-03 0.787E-03
   0.118E+02 0.118E+02 -.306E+00   -.118E+02 -.118E+02 -.216E+00   -.492E-01 -.534E-01 0.403E+00   0.168E-03 -.259E-03 -.623E-03
   -.269E+01 -.124E+02 0.142E+02   0.309E+01 0.124E+02 -.140E+02   -.306E+00 0.340E-01 -.133E+00   -.169E-02 -.728E-03 0.818E-03
   0.414E+02 -.412E+02 0.472E+02   -.406E+02 0.405E+02 -.463E+02   -.573E+00 0.564E+00 -.730E+00   0.381E-04 0.117E-03 -.836E-03
   0.127E+02 0.295E+01 0.140E+02   -.126E+02 -.336E+01 -.139E+02   -.687E-01 0.312E+00 -.131E+00   0.181E-02 0.391E-03 -.126E-02
   -.190E+02 0.195E+02 -.211E+01   0.193E+02 -.198E+02 0.236E+01   -.234E+00 0.209E+00 -.192E+00   -.240E-03 -.884E-03 -.103E-02
   -.457E+02 0.382E+02 0.393E+02   0.454E+02 -.375E+02 -.391E+02   0.238E+00 -.576E+00 -.831E-01   -.147E-02 0.103E-03 0.466E-03
   -.375E+02 0.457E+02 0.384E+02   0.368E+02 -.454E+02 -.384E+02   0.537E+00 -.246E+00 -.578E-01   -.101E-02 -.123E-02 -.666E-03
   -.132E+02 -.213E+01 0.139E+02   0.131E+02 0.255E+01 -.137E+02   0.787E-01 -.332E+00 -.132E+00   -.649E-03 0.154E-02 -.564E-03
   -.414E+02 0.419E+02 0.468E+02   0.407E+02 -.411E+02 -.459E+02   0.574E+00 -.611E+00 -.724E+00   -.235E-02 0.190E-03 0.892E-03
   0.266E+01 0.128E+02 0.141E+02   -.306E+01 -.127E+02 -.139E+02   0.310E+00 -.795E-01 -.138E+00   0.166E-03 -.605E-03 -.506E-03
   -.543E+01 0.598E+01 0.696E+01   0.546E+01 -.596E+01 -.676E+01   -.182E-01 -.133E-01 -.150E+00   -.933E-03 0.464E-03 0.137E-02
   -.196E+00 -.597E+00 0.365E+01   0.228E+00 0.671E+00 -.383E+01   -.340E-01 -.818E-01 0.153E+00   0.620E-03 0.601E-06 -.327E-03
   -.397E+02 0.401E+02 0.896E+01   0.405E+02 -.409E+02 -.924E+01   -.649E+00 0.665E+00 0.230E+00   -.134E-02 -.342E-04 0.725E-04
   -.280E+02 -.106E+02 0.268E+02   0.279E+02 0.114E+02 -.269E+02   0.505E-01 -.760E+00 0.982E-01   -.129E-02 -.250E-04 -.311E-03
   0.269E+02 0.277E+02 0.148E+02   -.268E+02 -.277E+02 -.160E+02   -.643E-01 -.188E-01 0.106E+01   0.591E-03 -.116E-02 0.181E-04
   -.146E-01 -.722E+00 0.594E+01   0.299E-01 0.807E+00 -.651E+01   -.162E-01 -.928E-01 0.497E+00   -.901E-04 -.370E-03 -.339E-03
   -.267E+02 -.273E+02 0.140E+02   0.266E+02 0.272E+02 -.152E+02   0.871E-01 0.587E-01 0.981E+00   -.124E-02 -.102E-02 0.213E-03
   0.282E+02 0.114E+02 0.275E+02   -.282E+02 -.123E+02 -.276E+02   -.360E-02 0.806E+00 0.143E+00   0.988E-03 0.638E-03 -.982E-04
   0.141E+01 0.758E+01 0.807E+01   -.185E+01 -.756E+01 -.821E+01   0.369E+00 -.305E-01 0.117E+00   0.875E-03 0.830E-03 -.656E-03
   -.773E+01 -.161E+01 0.784E+01   0.770E+01 0.207E+01 -.793E+01   0.208E-01 -.408E+00 0.894E-01   -.121E-02 -.922E-03 -.129E-02
   -.457E-01 0.174E+00 -.231E+01   0.501E-01 -.184E+00 0.256E+01   -.886E-02 -.161E-01 -.226E+00   0.204E-02 0.325E-02 0.321E-03
   -.827E+01 0.809E+01 -.720E+01   0.823E+01 -.802E+01 0.793E+01   0.382E-01 -.680E-01 -.633E+00   -.145E-02 0.148E-02 0.442E-03
   -.410E+02 -.517E+01 -.393E+02   0.419E+02 0.514E+01 0.399E+02   -.746E+00 0.177E-01 -.542E+00   -.922E-03 0.121E-02 -.599E-03
   0.120E+00 -.402E+00 0.316E+01   -.113E+00 0.418E+00 -.331E+01   -.767E-02 -.272E-01 0.120E+00   -.625E-03 -.213E-02 -.491E-03
   0.396E+02 -.398E+02 0.927E+01   -.404E+02 0.406E+02 -.957E+01   0.668E+00 -.645E+00 0.241E+00   0.643E-03 -.169E-02 -.147E-02
   0.108E+02 0.282E+02 0.271E+02   -.116E+02 -.282E+02 -.273E+02   0.734E+00 -.392E-01 0.121E+00   0.383E-03 -.110E-02 0.101E-03
   0.759E+01 0.167E+01 0.769E+01   -.759E+01 -.218E+01 -.780E+01   0.668E-02 0.436E+00 0.932E-01   0.124E-02 0.783E-03 -.510E-03
   -.148E+01 -.737E+01 0.787E+01   0.192E+01 0.734E+01 -.798E+01   -.386E+00 0.194E-01 0.104E+00   0.331E-03 0.178E-02 0.342E-04
   0.187E+00 -.731E+00 -.543E+01   -.190E+00 0.802E+00 0.674E+01   -.121E-02 -.768E-01 -.113E+01   -.123E-02 -.872E-03 0.130E-02
   0.736E+01 0.707E+01 0.114E+01   -.733E+01 -.700E+01 -.143E+01   -.112E-01 -.711E-01 0.261E+00   0.180E-02 -.185E-03 0.939E-03
   0.336E+00 -.133E+00 0.679E+00   -.353E+00 0.128E+00 -.755E+00   0.714E-02 -.204E-01 0.620E-01   0.141E-02 0.282E-02 0.251E-04
   -.692E+01 -.771E+01 0.821E+00   0.683E+01 0.768E+01 -.108E+01   0.823E-01 0.134E-01 0.222E+00   -.110E-02 0.353E-03 0.626E-03
   0.405E+02 0.560E+01 -.391E+02   -.414E+02 -.556E+01 0.397E+02   0.717E+00 -.547E-01 -.481E+00   0.882E-03 0.214E-02 -.117E-02
   -.638E+01 0.725E+01 -.696E+01   0.692E+01 -.714E+01 0.678E+01   -.476E+00 -.107E+00 0.158E+00   0.397E-03 0.733E-03 0.264E-03
   -.783E+01 0.659E+01 -.724E+01   0.780E+01 -.714E+01 0.709E+01   0.388E-01 0.473E+00 0.131E+00   -.107E-02 -.469E-03 -.385E-03
   -.102E+02 -.281E+02 0.267E+02   0.110E+02 0.281E+02 -.268E+02   -.713E+00 0.207E-01 0.915E-01   -.131E-03 -.274E-03 0.374E-03
   0.203E+00 -.372E+00 -.232E+01   -.213E+00 0.416E+00 0.260E+01   0.157E-02 -.524E-01 -.246E+00   0.361E-04 -.154E-02 0.551E-03
   0.833E+01 -.823E+01 -.717E+01   -.834E+01 0.822E+01 0.791E+01   0.922E-02 0.229E-02 -.635E+00   -.263E-03 -.569E-03 0.130E-02
   0.530E+01 0.410E+02 -.391E+02   -.525E+01 -.418E+02 0.397E+02   -.514E-01 0.736E+00 -.489E+00   -.926E-03 -.254E-03 0.467E-03
   0.739E+01 -.693E+01 -.673E+01   -.735E+01 0.750E+01 0.654E+01   -.374E-01 -.513E+00 0.171E+00   0.104E-02 -.752E-03 -.262E-04
   0.643E+01 -.810E+01 -.710E+01   -.694E+01 0.812E+01 0.695E+01   0.443E+00 -.241E-01 0.138E+00   0.248E-04 0.427E-03 0.129E-03
   -.578E+01 -.408E+02 -.395E+02   0.581E+01 0.416E+02 0.401E+02   -.155E-01 -.715E+00 -.527E+00   -.771E-03 0.421E-03 -.762E-03
   0.152E+02 -.155E+02 -.168E+02   -.145E+02 0.148E+02 0.163E+02   -.606E+00 0.576E+00 0.499E+00   0.106E-02 0.460E-03 -.410E-03
   0.605E-01 -.465E+00 -.176E+02   -.793E-01 0.524E+00 0.176E+02   0.119E-01 -.698E-01 -.164E-01   0.938E-03 0.981E-03 -.467E-03
   0.255E+01 -.183E+02 0.190E+01   -.249E+01 0.185E+02 -.192E+01   -.563E-01 -.216E+00 0.151E-01   0.816E-03 -.213E-03 0.317E-03
   -.185E+02 -.190E+02 -.137E+02   0.186E+02 0.191E+02 0.133E+02   -.847E-01 -.743E-01 0.356E+00   -.652E-03 0.645E-03 0.314E-03
   0.666E+00 0.408E+00 -.884E+02   -.715E+00 -.432E+00 0.896E+02   0.382E-01 0.106E-01 -.106E+01   -.764E-03 -.314E-03 0.116E-02
   0.186E+02 0.181E+02 -.146E+02   -.187E+02 -.182E+02 0.142E+02   0.107E+00 0.365E-01 0.294E+00   0.577E-03 0.706E-03 0.992E-03
   0.157E+00 -.555E+00 -.238E+01   -.152E+00 0.608E+00 0.232E+01   -.103E-01 -.683E-01 0.485E-01   -.594E-03 0.485E-03 -.250E-03
   -.195E+02 -.794E+02 0.202E+02   0.207E+02 0.794E+02 -.213E+02   -.103E+01 -.368E-01 0.955E+00   0.834E-03 -.879E-03 0.374E-03
   0.796E+02 0.202E+02 0.196E+02   -.797E+02 -.214E+02 -.206E+02   0.369E-01 0.108E+01 0.906E+00   0.741E-03 -.100E-02 -.440E-03
   -.210E+01 0.172E+02 0.182E+01   0.196E+01 -.173E+02 -.183E+01   0.114E+00 0.502E-01 0.133E-01   0.104E-02 -.717E-03 -.789E-03
   0.128E+02 -.125E+02 0.170E+02   -.123E+02 0.119E+02 -.170E+02   -.444E+00 0.492E+00 0.972E-03   0.353E-03 -.133E-03 0.277E-04
   0.110E+00 -.317E+00 0.174E+02   -.125E+00 0.357E+00 -.177E+02   0.103E-01 -.532E-01 0.246E+00   0.888E-03 0.123E-02 -.660E-03
   0.849E+00 0.854E-01 -.259E+01   -.875E+00 -.418E+00 0.287E+01   0.189E-01 0.270E+00 -.245E+00   0.675E-03 0.204E-02 -.105E-02
   -.153E+02 0.159E+02 -.161E+02   0.146E+02 -.153E+02 0.155E+02   0.618E+00 -.580E+00 0.546E+00   -.237E-02 0.983E-03 -.553E-03
   0.204E+00 -.735E-01 -.175E+02   -.210E+00 0.482E-01 0.175E+02   0.492E-02 0.850E-02 -.911E-02   -.132E-02 -.196E-02 0.119E-02
   -.794E+02 -.194E+02 0.196E+02   0.794E+02 0.206E+02 -.207E+02   -.407E-01 -.104E+01 0.920E+00   -.818E-03 0.471E-03 0.192E-03
   0.198E+02 0.798E+02 0.198E+02   -.210E+02 -.798E+02 -.209E+02   0.105E+01 0.252E-01 0.940E+00   -.230E-04 -.912E-03 0.118E-02
   0.177E+02 -.241E+01 0.164E+01   -.179E+02 0.227E+01 -.163E+01   0.159E+00 0.111E+00 -.105E-01   0.127E-02 -.285E-02 0.247E-03
   -.152E+01 -.174E+01 -.104E+01   -.697E-01 0.150E+00 0.279E+01   0.139E+01 0.138E+01 -.153E+01   -.133E-02 -.120E-03 -.609E-03
   -.133E+00 -.458E-01 0.728E+02   0.143E+00 0.557E-01 -.719E+02   -.192E-01 -.122E-01 -.781E+00   0.129E-02 -.101E-02 0.527E-03
   0.128E+01 0.190E+01 -.130E+01   0.353E+00 -.341E+00 0.310E+01   -.142E+01 -.136E+01 -.156E+01   0.378E-03 -.223E-03 -.511E-03
   0.703E-01 -.441E+00 -.429E+01   -.562E-01 0.466E+00 0.499E+01   -.130E-01 -.425E-01 -.605E+00   -.169E-03 0.836E-03 -.129E-02
   -.221E+01 -.188E+02 -.181E+01   0.234E+01 0.190E+02 0.180E+01   -.115E+00 -.210E+00 0.600E-02   0.104E-03 0.207E-03 0.337E-03
   0.182E+02 0.208E+01 -.193E+01   -.183E+02 -.217E+01 0.194E+01   0.140E+00 0.580E-01 -.123E-01   0.164E-02 0.397E-03 0.928E-04
   -.117E+01 -.572E+00 -.255E+01   0.123E+01 0.931E+00 0.282E+01   -.584E-01 -.334E+00 -.239E+00   0.295E-03 0.290E-02 0.122E-02
   -.179E+02 0.222E+01 0.213E+01   0.180E+02 -.214E+01 -.219E+01   -.142E+00 -.872E-01 0.578E-01   -.643E-03 -.427E-03 -.123E-02
   -.133E+02 0.128E+02 0.169E+02   0.128E+02 -.123E+02 -.169E+02   0.420E+00 -.466E+00 0.951E-02   -.960E-03 -.203E-02 -.390E-03
   -.251E+00 -.353E+00 0.178E+02   0.299E+00 0.375E+00 -.181E+02   -.493E-01 -.299E-01 0.285E+00   0.459E-04 -.275E-02 -.197E-03
   -.184E+02 -.239E+01 -.212E+01   0.186E+02 0.255E+01 0.215E+01   -.153E+00 -.149E+00 -.213E-01   -.836E-03 0.786E-03 0.304E-04
   0.243E+01 0.182E+02 -.187E+01   -.255E+01 -.183E+02 0.187E+01   0.995E-01 0.107E+00 -.541E-02   -.297E-03 -.890E-03 0.143E-02
   -.904E+00 -.152E+01 -.248E+01   0.129E+01 0.160E+01 0.275E+01   -.329E+00 -.864E-01 -.244E+00   0.139E-02 -.290E-03 0.667E-03
   0.293E+00 0.585E+00 -.221E+01   -.635E+00 -.588E+00 0.245E+01   0.302E+00 -.131E-01 -.210E+00   -.575E-03 -.823E-03 -.245E-05
 -----------------------------------------------------------------------------------------------
   -.709E-01 0.114E+01 0.493E+01   0.579E-12 0.266E-12 -.177E-11   0.472E-01 -.173E+01 -.276E+01   0.461E-03 -.762E-03 0.800E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36544      0.03144     -0.01284         0.001555     -0.003835     -0.001252
      8.06066      2.72520     -0.01324         0.001515     -0.003897     -0.001475
      8.06018      0.03082      2.67832        -0.001393     -0.001851      0.000714
      0.00625      0.03283      0.00178         0.002544     -0.005299     -0.003170
      2.68629      2.71322     -0.01912         0.000810      0.002263      0.000821
      5.37848      5.40567     -0.01790        -0.004919      0.004134     -0.000682
      8.05678      8.08318      0.00237         0.000928      0.003219     -0.001136
      2.68404      0.03868      2.66517         0.004238     -0.000743      0.002522
      5.43140      2.66352      2.59191        -0.003851     -0.002344      0.002704
      8.05495      5.40693      2.66577        -0.004756      0.002260     -0.001819
      5.37393      0.04673      5.35505        -0.001513     -0.000603      0.000054
      8.04969      2.71948      5.35531        -0.006566     -0.000604      0.001268
      8.05101      0.04197      8.04585        -0.002324     -0.004175     -0.001177
      0.00384      5.39232     -0.01259         0.004374     -0.001014      0.001558
      2.69803      8.08820     -0.01211         0.001106     -0.000459     -0.002121
      0.01093      2.71039      2.66498        -0.000606     -0.003075     -0.003401
      2.63405      5.46075      2.59255         0.003900     -0.000373     -0.000161
      5.38023      8.08359      2.66595         0.000476      0.003599      0.001262
     -0.01184      0.01456      5.35387         0.000138      0.000823     -0.000770
      2.58810      2.61595      5.43245         0.006846     -0.002074      0.000157
      5.47898      5.50923      5.43419        -0.007611      0.004536      0.003892
      8.07706      8.10604      5.35446        -0.007864      0.004927      0.002250
      2.69103      0.01492      8.05953         0.001046     -0.004434      0.000488
      5.37966      2.71413      8.02136         0.000657     -0.000654     -0.006834
      8.07718      5.40202      8.05981        -0.003424     -0.000599      0.000078
      0.00359      8.08727      2.67901         0.003825      0.001831     -0.003384
      0.01644      5.40135      5.35483         0.000667     -0.003034      0.004685
      2.69035      8.07728      5.35599         0.006937      0.004295      0.004789
     -0.01162      2.71789      8.05828        -0.000056     -0.000598      0.004280
      2.68496      5.40673      8.02159         0.002900      0.003574     -0.000093
      5.37325      8.10532      8.06034        -0.004616      0.002844     -0.002033
      0.01273      8.07773      8.04598         0.002048      0.005541      0.007203
      9.39856      4.05228      4.02116        -0.000516      0.002387     -0.001906
      1.30180      6.79412      4.04833         0.000101      0.000454     -0.001151
      1.32952      4.03111      6.72953        -0.003474      0.001779      0.002306
      6.75770      6.79032      4.03452         0.001353      0.004603      0.000896
      9.39795      9.41876      4.02142         0.001903      0.001136      0.001389
      1.31193      1.33597      4.03357        -0.006674     -0.001802     -0.001466
      6.73806      4.09521      6.73354        -0.002047     -0.000157     -0.001297
      9.42261      6.73898      6.69936        -0.001145     -0.001616     -0.005445
      1.34988      9.39858      6.70134        -0.000092      0.001526     -0.003142
      9.39774      4.05871      9.38247         0.001657     -0.007208      0.003194
      1.35831      6.73049      9.35166        -0.000749      0.000558      0.001672
      1.28460      4.02181      1.27593         0.000452     -0.002824     -0.002054
      4.03236      9.42543      4.02107         0.001299      0.001773     -0.000637
      6.76508      1.33205      4.04638         0.004262      0.001948     -0.005850
      4.05912      6.76505      6.73456         0.000844      0.002655     -0.002208
      6.71147      9.45840      6.69847         0.001879     -0.002275     -0.000710
      9.37217      1.37905      6.69816         0.002798     -0.001782      0.002336
      4.03098      4.05403      9.26696        -0.000278      0.002986     -0.000243
      6.71999      6.74546      9.39267         0.004859     -0.002135      0.005748
      9.39699      9.42410      9.38399        -0.002228     -0.007849     -0.000135
      1.34515      1.36730      9.39173         0.000145      0.002171      0.001172
      6.78231      4.09890      1.27622        -0.001369     -0.005643      0.004481
      9.38050      6.73310      1.33932        -0.002414     -0.001273     -0.001416
      1.35135      9.44574      1.33899         0.000485     -0.000627     -0.000400
      4.00541      1.35542      6.73182        -0.002110      0.001356      0.000698
      4.03191      9.42131      9.38384        -0.002844      0.002134     -0.000699
      6.70681      1.38401      9.35020        -0.004684      0.001070      0.002956
      4.07216      6.81130      1.27697         0.002099      0.004880      0.001298
      6.71148      9.40403      1.33867         0.001218      0.001077     -0.000479
      9.41467      1.37457      1.33797         0.003098     -0.002532      0.000193
      3.99096      1.31349      1.27559         0.003088     -0.000151      0.001029
      6.75580      1.33256      1.28310        -0.001061     -0.000088      0.004245
      9.39898      4.05258      1.34361         0.001184      0.002516     -0.002177
      9.39981      1.37368      4.01931         0.002138     -0.000502      0.000336
      1.34690      1.37480      1.34784        -0.001988      0.003611      0.003375
      4.03317      4.06256      1.28710        -0.001121     -0.000642     -0.001677
      6.71542      6.73956      1.34911         0.001451     -0.002466      0.002844
      9.39717      9.41895      1.33655        -0.001087     -0.002093     -0.003324
      3.98108      1.49207      4.05656        -0.001658      0.002681      0.001860
      6.60207      4.11816      4.05707        -0.000785      0.002941     -0.004398
      9.39827      6.73103      4.02033         0.005048     -0.001115      0.004668
      6.69245      1.40743      6.68974        -0.001214      0.001242     -0.002936
      9.39974      4.05823      6.70054         0.002616     -0.001932     -0.002280
      9.39472      1.37343      9.38350         0.002304     -0.006626      0.001703
      1.30589      6.78847      1.28556         0.001325     -0.004235     -0.001038
      4.03260      9.42748      1.34418         0.001073     -0.000984     -0.002459
      1.46334      4.00788      4.05333        -0.003528     -0.001657     -0.001494
      4.08678      6.63165      4.05749         0.000839      0.005487      0.002500
      6.71019      9.42961      4.01960         0.002519      0.003169     -0.002187
      1.31748      1.34197      6.72184        -0.002548      0.001715     -0.000085
      4.03371      4.06116      6.40990        -0.003511      0.006621      0.001373
      6.74848      6.78418      6.72420         0.001056     -0.000929      0.000996
      9.39785      9.42425      6.70390         0.002977     -0.003432     -0.001547
      4.03479      1.37516      9.36859         0.002021      0.002471     -0.000339
      6.71167      4.05645      9.36992        -0.002773     -0.001634     -0.002679
      9.40264      6.74300      9.38560        -0.000365     -0.012101      0.000620
      1.35315      9.42622      4.02033         0.002083     -0.001386      0.003388
      1.37017      6.71826      6.69071        -0.000667     -0.002762     -0.003682
      4.03175      9.42475      6.70055        -0.003515      0.003246     -0.001745
      1.35111      4.05772      9.36770         0.001861      0.003864      0.001282
      4.03127      6.73550      9.37070        -0.003906     -0.000124     -0.002903
      6.71610      9.42720      9.38483         0.000866      0.000728     -0.002996
      1.34689      9.41644      9.38534         0.000439      0.003614      0.001406
 -----------------------------------------------------------------------------------
    total drift:                                0.010327     -0.729191      0.044511


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.26002824 eV

  energy  without entropy=    -1021.26002824  energy(sigma->0) =    -1021.26002824

 d Force = 0.1518208E-03[ 0.531E-04, 0.251E-03]  d Energy = 0.1507039E-03 0.112E-05
 d Force = 0.2055336E+00[ 0.203E+00, 0.208E+00]  d Ewald  = 0.2055352E+00-0.164E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9872: real time      3.9890


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000151  1 .order   -0.000152   -0.000251   -0.000053
  (g-gl).g = 0.158E-03      g.g   = 0.184E-03  gl.gl    = 0.343E-03
 g(Force)  = 0.184E-03   g(Stress)= 0.000E+00 ortho     = 0.262E-04
 gamma     =   0.46085
 trial     =   1.27588
 opt step  =   1.61874  (harmonic =   1.61874) maximal distance =0.00130944
 next E    = -1021.260036   (d E  =  -0.00016)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0524
    FEWALD:  cpu time      0.0042: real time      0.0042

 real space projection operators:
  total allocation   :      64495.94 KBytes
  max/ min on nodes  :       4802.25       3671.00

    ORTHCH:  cpu time      0.2115: real time      0.2115
     LOOP+:  cpu time    284.6820: real time    284.9681


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2662: real time      0.2663
    SETDIJ:  cpu time      3.7138: real time      3.7157
     EDDAV:  cpu time     25.8155: real time     25.8329
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0927: real time      0.0927
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.8906: real time     29.9100

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1540132E-03  (-0.1022875E-02)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.2527032 magnetization       0.0002154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.22667712
  -Hartree energ DENC   =    -10756.81056636
  -exchange      EXHF   =      2069.64129392
  -V(xc)+E(xc)   XCENC  =      1528.30681949
  PAW double counting   =     61011.49641958   -60403.61352996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16659139
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25987385 eV

  energy without entropy =    -1021.25987385  energy(sigma->0) =    -1021.25987385
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2830: real time      0.3005
    SETDIJ:  cpu time      3.6986: real time      3.7005
     EDDAV:  cpu time     27.3938: real time     27.4125
       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     31.4541: real time     31.4921

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1552543E-03  (-0.6397761E-04)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.2527193 magnetization       0.0002332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.22667712
  -Hartree energ DENC   =    -10756.81135849
  -exchange      EXHF   =      2069.64137289
  -V(xc)+E(xc)   XCENC  =      1528.30681145
  PAW double counting   =     61011.49004580   -60403.60704767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16613394
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26002910 eV

  energy without entropy =    -1021.26002910  energy(sigma->0) =    -1021.26002910
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2963
    SETDIJ:  cpu time      3.7125: real time      3.7139
     EDDAV:  cpu time     27.7564: real time     27.7768
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0766
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8256: real time     31.8657

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.9379512E-05  (-0.5932618E-05)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.2527042 magnetization       0.0002383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.22667712
  -Hartree energ DENC   =    -10756.80983852
  -exchange      EXHF   =      2069.64119352
  -V(xc)+E(xc)   XCENC  =      1528.30679192
  PAW double counting   =     61011.48562865   -60403.60254334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16755159
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26003848 eV

  energy without entropy =    -1021.26003848  energy(sigma->0) =    -1021.26003848
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2949
    SETDIJ:  cpu time      3.7002: real time      3.7023
     EDDAV:  cpu time     27.2543: real time     27.2741
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0819: real time      0.0819
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3168: real time     31.3555

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.1650765E-06  (-0.1367535E-05)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.2527080 magnetization       0.0002343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.22667712
  -Hartree energ DENC   =    -10756.80829270
  -exchange      EXHF   =      2069.64099469
  -V(xc)+E(xc)   XCENC  =      1528.30673910
  PAW double counting   =     61011.48289467   -60403.59979785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16885709
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26003832 eV

  energy without entropy =    -1021.26003832  energy(sigma->0) =    -1021.26003832
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2828: real time      0.3006
    SETDIJ:  cpu time      3.7021: real time      3.7034
     EDDAV:  cpu time     25.2346: real time     25.2514
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.2207: real time     29.2566

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.5040965E-07  (-0.2175998E-06)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.2527080 magnetization       0.0002343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.22667712
  -Hartree energ DENC   =    -10756.80798542
  -exchange      EXHF   =      2069.64113785
  -V(xc)+E(xc)   XCENC  =      1528.30674382
  PAW double counting   =     61011.48217506   -60403.59905254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16933791
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26003827 eV

  energy without entropy =    -1021.26003827  energy(sigma->0) =    -1021.26003827
  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 -73.5950       2 -73.5963       3 -73.6181       4 -73.6570       5 -73.6576
       6 -73.6470       7 -73.6615       8 -73.6474       9 -69.8327      10 -73.6496
      11 -73.7341      12 -73.7370      13 -73.6824      14 -73.5978      15 -73.5932
      16 -73.6510      17 -69.8332      18 -73.6429      19 -73.6616      20 -73.5236
      21 -73.5255      22 -73.6564      23 -73.6757      24 -73.7027      25 -73.6750
      26 -73.6137      27 -73.7378      28 -73.7356      29 -73.6791      30 -73.7076
      31 -73.6722      32 -73.6783      33 -61.2916      34 -61.1781      35 -61.3275
      36 -61.3050      37 -61.3806      38 -61.3070      39 -61.3239      40 -61.2536
      41 -61.2557      42 -61.3720      43 -61.2145      44 -61.1394      45 -61.2815
      46 -61.1724      47 -61.3243      48 -61.2498      49 -61.2570      50 -61.2995
      51 -61.2683      52 -61.2161      53 -61.2670      54 -61.1407      55 -61.2258
      56 -61.2205      57 -61.3219      58 -61.3744      59 -61.2170      60 -61.1366
      61 -61.2251      62 -61.2236      63 -61.1404      64 -61.2844      65 -61.1799
      66 -61.2137      67 -61.2412      68 -61.0197      69 -61.2353      70 -61.2817
      71 -61.1486      72 -61.1519      73 -61.2151      74 -61.3293      75 -61.2542
      76 -61.2985      77 -61.2864      78 -61.1784      79 -61.1468      80 -61.1500
      81 -61.2127      82 -61.4817      83 -61.2502      84 -61.4850      85 -61.3188
      86 -61.2107      87 -61.2099      88 -61.3018      89 -61.2140      90 -61.3274
      91 -61.2495      92 -61.2157      93 -61.2065      94 -61.2948      95 -61.2939



 E-fermi :   7.9383     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9383177975

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5292      1.00000
      2     -30.3869      1.00000
      3     -30.3862      1.00000
      4     -30.3787      1.00000
      5     -30.3753      1.00000
      6     -30.3719      1.00000
      7     -30.3419      1.00000
      8     -30.3175      1.00000
      9     -30.3128      1.00000
     10     -30.3108      1.00000
     11     -30.3103      1.00000
     12     -30.3010      1.00000
     13     -30.2984      1.00000
     14     -30.2856      1.00000
     15     -30.2815      1.00000
     16     -30.2779      1.00000
     17     -30.2714      1.00000
     18     -30.2635      1.00000
     19     -30.2617      1.00000
     20     -30.2578      1.00000
     21     -30.2517      1.00000
     22     -30.2256      1.00000
     23     -30.2189      1.00000
     24     -30.2116      1.00000
     25     -30.2066      1.00000
     26     -30.1921      1.00000
     27     -30.1886      1.00000
     28     -30.1852      1.00000
     29     -30.1783      1.00000
     30     -30.1647      1.00000
     31     -28.3548      1.00000
     32     -27.9262      1.00000
     33     -16.1038      1.00000
     34     -16.0433      1.00000
     35     -16.0383      1.00000
     36     -15.7734      1.00000
     37     -15.6934      1.00000
     38     -15.6857      1.00000
     39     -15.6772      1.00000
     40     -15.4097      1.00000
     41     -15.3119      1.00000
     42     -15.2953      1.00000
     43     -15.2810      1.00000
     44     -15.2749      1.00000
     45     -15.2534      1.00000
     46     -15.2500      1.00000
     47     -15.2376      1.00000
     48     -15.2124      1.00000
     49     -15.1817      1.00000
     50     -15.1777      1.00000
     51     -15.1628      1.00000
     52     -15.1619      1.00000
     53     -15.1582      1.00000
     54     -15.1476      1.00000
     55     -15.1415      1.00000
     56     -15.1399      1.00000
     57     -15.1391      1.00000
     58     -15.1347      1.00000
     59     -15.1168      1.00000
     60     -15.1055      1.00000
     61     -15.1003      1.00000
     62     -15.0950      1.00000
     63     -15.0749      1.00000
     64     -15.0152      1.00000
     65     -15.0085      1.00000
     66     -14.9249      1.00000
     67     -14.8957      1.00000
     68     -14.8713      1.00000
     69     -14.5854      1.00000
     70     -14.4441      1.00000
     71     -14.4406      1.00000
     72     -14.4315      1.00000
     73     -14.3771      1.00000
     74     -14.3458      1.00000
     75     -14.3441      1.00000
     76     -14.3178      1.00000
     77     -14.2693      1.00000
     78     -14.2636      1.00000
     79     -14.2567      1.00000
     80     -14.2294      1.00000
     81     -13.8389      1.00000
     82     -13.2826      1.00000
     83     -13.1847      1.00000
     84     -13.1721      1.00000
     85     -13.1567      1.00000
     86     -13.1555      1.00000
     87     -13.1186      1.00000
     88     -13.1151      1.00000
     89     -12.9948      1.00000
     90     -12.7780      1.00000
     91     -12.7750      1.00000
     92     -12.7619      1.00000
     93     -12.7380      1.00000
     94     -12.7354      1.00000
     95     -12.3367      1.00000
     96     -12.0675      1.00000
     97     -12.0630      1.00000
     98     -12.0398      1.00000
     99     -12.0392      1.00000
    100     -12.0371      1.00000
    101     -12.0344      1.00000
    102     -12.0016      1.00000
    103     -11.9804      1.00000
    104     -11.9666      1.00000
    105     -11.9503      1.00000
    106     -11.8950      1.00000
    107     -11.8774      1.00000
    108     -11.7094      1.00000
    109     -11.7003      1.00000
    110     -11.6966      1.00000
    111     -11.6889      1.00000
    112     -11.6774      1.00000
    113     -11.6715      1.00000
    114     -11.6609      1.00000
    115     -11.6607      1.00000
    116     -11.6604      1.00000
    117     -11.6475      1.00000
    118     -11.6379      1.00000
    119     -11.6228      1.00000
    120     -11.6225      1.00000
    121     -11.6147      1.00000
    122     -11.6124      1.00000
    123     -11.6066      1.00000
    124     -11.6042      1.00000
    125     -11.6003      1.00000
    126     -11.5939      1.00000
    127     -11.5931      1.00000
    128     -11.5910      1.00000
    129     -11.5904      1.00000
    130     -11.5886      1.00000
    131     -11.5811      1.00000
    132     -11.5659      1.00000
    133     -11.5619      1.00000
    134     -11.3987      1.00000
    135     -11.3834      1.00000
    136     -11.3474      1.00000
    137     -11.3244      1.00000
    138     -11.0420      1.00000
    139     -11.0003      1.00000
    140     -10.9326      1.00000
    141     -10.9296      1.00000
    142     -10.6870      1.00000
    143     -10.3798      1.00000
    144     -10.0779      1.00000
    145     -10.0729      1.00000
    146     -10.0519      1.00000
    147     -10.0289      1.00000
    148     -10.0155      1.00000
    149      -9.9825      1.00000
    150      -9.9618      1.00000
    151      -9.9375      1.00000
    152      -9.9349      1.00000
    153      -9.9113      1.00000
    154      -9.8470      1.00000
    155      -9.6507      1.00000
    156      -9.6076      1.00000
    157      -9.5708      1.00000
    158      -9.5660      1.00000
    159      -9.5585      1.00000
    160      -9.5181      1.00000
    161      -9.5092      1.00000
    162      -9.4988      1.00000
    163      -9.4964      1.00000
    164      -9.4434      1.00000
    165      -9.4328      1.00000
    166      -9.4276      1.00000
    167      -9.4187      1.00000
    168      -9.3707      1.00000
    169      -9.3687      1.00000
    170      -9.3532      1.00000
    171      -9.2926      1.00000
    172      -9.2902      1.00000
    173      -9.2741      1.00000
    174      -9.2511      1.00000
    175      -9.2415      1.00000
    176      -9.2301      1.00000
    177      -9.2121      1.00000
    178      -9.1617      1.00000
    179      -9.0224      1.00000
    180      -9.0204      1.00000
    181      -9.0116      1.00000
    182      -8.8708      1.00000
    183      -8.8700      1.00000
    184      -8.7875      1.00000
    185      -8.6083      1.00000
    186      -8.4319      1.00000
    187      -8.4104      1.00000
    188      -8.4086      1.00000
    189      -7.7813      1.00000
    190      -7.6760      1.00000
    191      -7.6687      1.00000
    192       0.2619      1.00000
    193       0.2631      1.00000
    194       0.2680      1.00000
    195       0.2693      1.00000
    196       0.2758      1.00000
    197       0.2866      1.00000
    198       1.1703      1.00000
    199       1.1894      1.00000
    200       1.1928      1.00000
    201       1.2028      1.00000
    202       1.2203      1.00000
    203       1.2500      1.00000
    204       1.2528      1.00000
    205       1.2563      1.00000
    206       1.2616      1.00000
    207       1.2620      1.00000
    208       1.2895      1.00000
    209       1.3235      1.00000
    210       1.3263      1.00000
    211       1.3318      1.00000
    212       1.3435      1.00000
    213       1.3458      1.00000
    214       1.3521      1.00000
    215       1.3589      1.00000
    216       1.3744      1.00000
    217       1.3753      1.00000
    218       1.3872      1.00000
    219       1.4040      1.00000
    220       1.4252      1.00000
    221       1.4599      1.00000
    222       1.4628      1.00000
    223       1.4684      1.00000
    224       1.5882      1.00000
    225       1.5934      1.00000
    226       1.6022      1.00000
    227       1.6307      1.00000
    228       1.6322      1.00000
    229       1.6387      1.00000
    230       1.6406      1.00000
    231       1.6458      1.00000
    232       1.6747      1.00000
    233       1.6782      1.00000
    234       1.6829      1.00000
    235       1.6856      1.00000
    236       1.6949      1.00000
    237       1.6962      1.00000
    238       1.7200      1.00000
    239       1.7223      1.00000
    240       1.7271      1.00000
    241       1.7287      1.00000
    242       1.7431      1.00000
    243       1.7459      1.00000
    244       1.7933      1.00000
    245       1.8150      1.00000
    246       1.8214      1.00000
    247       1.8617      1.00000
    248       1.8723      1.00000
    249       1.8988      1.00000
    250       1.9133      1.00000
    251       1.9814      1.00000
    252       1.9868      1.00000
    253       2.0118      1.00000
    254       2.0154      1.00000
    255       2.0298      1.00000
    256       2.0399      1.00000
    257       2.0973      1.00000
    258       2.1063      1.00000
    259       2.1311      1.00000
    260       2.1506      1.00000
    261       2.1882      1.00000
    262       2.1904      1.00000
    263       2.2431      1.00000
    264       2.2514      1.00000
    265       2.2545      1.00000
    266       2.4905      1.00000
    267       2.4993      1.00000
    268       2.5071      1.00000
    269       2.5120      1.00000
    270       2.5166      1.00000
    271       2.5201      1.00000
    272       2.5419      1.00000
    273       2.5505      1.00000
    274       2.5650      1.00000
    275       2.6676      1.00000
    276       2.6887      1.00000
    277       2.6978      1.00000
    278       2.8855      1.00000
    279       2.9642      1.00000
    280       2.9742      1.00000
    281       2.9810      1.00000
    282       3.0050      1.00000
    283       3.0177      1.00000
    284       3.0355      1.00000
    285       3.0455      1.00000
    286       3.0744      1.00000
    287       3.0875      1.00000
    288       3.1178      1.00000
    289       3.1336      1.00000
    290       3.1356      1.00000
    291       3.1633      1.00000
    292       3.1844      1.00000
    293       3.1947      1.00000
    294       3.2028      1.00000
    295       3.2195      1.00000
    296       3.2373      1.00000
    297       3.2409      1.00000
    298       3.2726      1.00000
    299       3.2782      1.00000
    300       3.2837      1.00000
    301       3.3026      1.00000
    302       3.3085      1.00000
    303       3.3104      1.00000
    304       3.3251      1.00000
    305       3.3295      1.00000
    306       3.3351      1.00000
    307       3.3400      1.00000
    308       3.3635      1.00000
    309       3.3658      1.00000
    310       3.3794      1.00000
    311       3.3825      1.00000
    312       3.3897      1.00000
    313       3.4456      1.00000
    314       3.4503      1.00000
    315       3.4611      1.00000
    316       3.4622      1.00000
    317       3.4732      1.00000
    318       3.5222      1.00000
    319       3.5238      1.00000
    320       3.5340      1.00000
    321       3.5541      1.00000
    322       3.5811      1.00000
    323       3.6036      1.00000
    324       3.6141      1.00000
    325       3.6246      1.00000
    326       3.6310      1.00000
    327       3.6717      1.00000
    328       3.7150      1.00000
    329       3.7236      1.00000
    330       3.7372      1.00000
    331       3.7501      1.00000
    332       3.7916      1.00000
    333       3.7938      1.00000
    334       3.8039      1.00000
    335       3.8419      1.00000
    336       3.8467      1.00000
    337       3.8509      1.00000
    338       3.8723      1.00000
    339       3.8764      1.00000
    340       3.8804      1.00000
    341       3.8843      1.00000
    342       3.9055      1.00000
    343       3.9074      1.00000
    344       3.9077      1.00000
    345       3.9112      1.00000
    346       3.9148      1.00000
    347       3.9369      1.00000
    348       3.9458      1.00000
    349       3.9484      1.00000
    350       3.9828      1.00000
    351       4.0005      1.00000
    352       4.0059      1.00000
    353       4.0163      1.00000
    354       4.0962      1.00000
    355       4.1053      1.00000
    356       4.1101      1.00000
    357       4.3194      1.00000
    358       4.3623      1.00000
    359       4.3942      1.00000
    360       4.4048      1.00000
    361       4.4062      1.00000
    362       4.4207      1.00000
    363       4.4416      1.00000
    364       4.4507      1.00000
    365       4.4637      1.00000
    366       4.4673      1.00000
    367       4.4697      1.00000
    368       4.4839      1.00000
    369       4.6442      1.00000
    370       4.6455      1.00000
    371       4.6529      1.00000
    372       4.7087      1.00000
    373       4.7269      1.00000
    374       4.7290      1.00000
    375       4.7296      1.00000
    376       4.7424      1.00000
    377       4.7626      1.00000
    378       4.7762      1.00000
    379       4.7799      1.00000
    380       4.7896      1.00000
    381       7.7069      1.00000
    382       8.4644      0.00000
    383       8.4671      0.00000
    384       8.4820      0.00000
    385       8.4941      0.00000
    386       8.5512      0.00000
    387       8.5649      0.00000
    388       8.5652      0.00000
    389       8.5709      0.00000
    390       8.5716      0.00000
    391       8.5882      0.00000
    392       8.6215      0.00000
    393       8.6298      0.00000
    394       8.6391      0.00000
    395       8.6426      0.00000
    396       8.6428      0.00000
    397       8.6486      0.00000
    398       8.6524      0.00000
    399       8.6533      0.00000
    400       8.6545      0.00000
    401       8.6557      0.00000
    402       8.6591      0.00000
    403       8.6742      0.00000
    404       8.6781      0.00000
    405       8.6804      0.00000
    406       8.6833      0.00000
    407       8.6965      0.00000
    408       8.7028      0.00000
    409       8.7126      0.00000
    410       8.7147      0.00000
    411       8.7380      0.00000
    412       8.7447      0.00000
    413       8.7565      0.00000
    414       8.7628      0.00000
    415       8.7690      0.00000
    416       8.7701      0.00000
    417       8.7712      0.00000
    418       8.7744      0.00000
    419       8.7761      0.00000
    420       8.7771      0.00000
    421       8.7804      0.00000
    422       8.7835      0.00000
    423       8.7845      0.00000
    424       8.7862      0.00000
    425       8.7884      0.00000
    426       8.7894      0.00000
    427       8.7915      0.00000
    428       8.7920      0.00000
    429       8.7953      0.00000
    430       8.8021      0.00000
    431       8.8088      0.00000
    432       8.8134      0.00000
    433       8.8200      0.00000
    434       8.8214      0.00000
    435       8.8247      0.00000
    436       8.8310      0.00000
    437       8.8391      0.00000
    438       8.8444      0.00000
    439       8.8550      0.00000
    440       8.8564      0.00000
    441       8.8655      0.00000
    442       8.8663      0.00000
    443       8.8732      0.00000
    444       8.8790      0.00000
    445       8.8802      0.00000
    446       8.8860      0.00000
    447       8.8865      0.00000
    448       8.8874      0.00000
    449       8.8959      0.00000
    450       8.9019      0.00000
    451       8.9037      0.00000
    452       8.9287      0.00000
    453       8.9365      0.00000
    454       8.9503      0.00000
    455       8.9516      0.00000
    456       8.9618      0.00000
    457       8.9634      0.00000
    458       8.9660      0.00000
    459       8.9718      0.00000
    460       8.9741      0.00000
    461       8.9774      0.00000
    462       8.9791      0.00000
    463       8.9820      0.00000
    464       8.9843      0.00000
 Fermi energy:         7.9383177975

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5292      1.00000
      2     -30.3869      1.00000
      3     -30.3862      1.00000
      4     -30.3788      1.00000
      5     -30.3753      1.00000
      6     -30.3719      1.00000
      7     -30.3418      1.00000
      8     -30.3176      1.00000
      9     -30.3129      1.00000
     10     -30.3108      1.00000
     11     -30.3102      1.00000
     12     -30.3010      1.00000
     13     -30.2984      1.00000
     14     -30.2856      1.00000
     15     -30.2815      1.00000
     16     -30.2779      1.00000
     17     -30.2708      1.00000
     18     -30.2633      1.00000
     19     -30.2624      1.00000
     20     -30.2579      1.00000
     21     -30.2518      1.00000
     22     -30.2256      1.00000
     23     -30.2190      1.00000
     24     -30.2116      1.00000
     25     -30.2066      1.00000
     26     -30.1918      1.00000
     27     -30.1885      1.00000
     28     -30.1852      1.00000
     29     -30.1787      1.00000
     30     -30.1647      1.00000
     31     -28.3545      1.00000
     32     -27.9263      1.00000
     33     -16.1038      1.00000
     34     -16.0433      1.00000
     35     -16.0383      1.00000
     36     -15.7734      1.00000
     37     -15.6934      1.00000
     38     -15.6858      1.00000
     39     -15.6772      1.00000
     40     -15.4097      1.00000
     41     -15.3119      1.00000
     42     -15.2953      1.00000
     43     -15.2810      1.00000
     44     -15.2750      1.00000
     45     -15.2532      1.00000
     46     -15.2502      1.00000
     47     -15.2376      1.00000
     48     -15.2124      1.00000
     49     -15.1817      1.00000
     50     -15.1776      1.00000
     51     -15.1628      1.00000
     52     -15.1619      1.00000
     53     -15.1582      1.00000
     54     -15.1476      1.00000
     55     -15.1414      1.00000
     56     -15.1400      1.00000
     57     -15.1391      1.00000
     58     -15.1347      1.00000
     59     -15.1168      1.00000
     60     -15.1055      1.00000
     61     -15.1000      1.00000
     62     -15.0950      1.00000
     63     -15.0750      1.00000
     64     -15.0153      1.00000
     65     -15.0084      1.00000
     66     -14.9245      1.00000
     67     -14.8962      1.00000
     68     -14.8713      1.00000
     69     -14.5854      1.00000
     70     -14.4441      1.00000
     71     -14.4406      1.00000
     72     -14.4315      1.00000
     73     -14.3771      1.00000
     74     -14.3458      1.00000
     75     -14.3441      1.00000
     76     -14.3179      1.00000
     77     -14.2691      1.00000
     78     -14.2637      1.00000
     79     -14.2568      1.00000
     80     -14.2293      1.00000
     81     -13.8390      1.00000
     82     -13.2826      1.00000
     83     -13.1847      1.00000
     84     -13.1721      1.00000
     85     -13.1566      1.00000
     86     -13.1556      1.00000
     87     -13.1186      1.00000
     88     -13.1150      1.00000
     89     -12.9948      1.00000
     90     -12.7780      1.00000
     91     -12.7746      1.00000
     92     -12.7623      1.00000
     93     -12.7380      1.00000
     94     -12.7353      1.00000
     95     -12.3367      1.00000
     96     -12.0675      1.00000
     97     -12.0630      1.00000
     98     -12.0403      1.00000
     99     -12.0395      1.00000
    100     -12.0363      1.00000
    101     -12.0345      1.00000
    102     -12.0016      1.00000
    103     -11.9806      1.00000
    104     -11.9666      1.00000
    105     -11.9502      1.00000
    106     -11.8949      1.00000
    107     -11.8774      1.00000
    108     -11.7094      1.00000
    109     -11.7003      1.00000
    110     -11.6967      1.00000
    111     -11.6889      1.00000
    112     -11.6773      1.00000
    113     -11.6715      1.00000
    114     -11.6614      1.00000
    115     -11.6604      1.00000
    116     -11.6603      1.00000
    117     -11.6475      1.00000
    118     -11.6379      1.00000
    119     -11.6228      1.00000
    120     -11.6225      1.00000
    121     -11.6147      1.00000
    122     -11.6124      1.00000
    123     -11.6065      1.00000
    124     -11.6043      1.00000
    125     -11.6001      1.00000
    126     -11.5939      1.00000
    127     -11.5929      1.00000
    128     -11.5911      1.00000
    129     -11.5907      1.00000
    130     -11.5885      1.00000
    131     -11.5811      1.00000
    132     -11.5660      1.00000
    133     -11.5618      1.00000
    134     -11.3986      1.00000
    135     -11.3836      1.00000
    136     -11.3478      1.00000
    137     -11.3240      1.00000
    138     -11.0423      1.00000
    139     -11.0001      1.00000
    140     -10.9327      1.00000
    141     -10.9288      1.00000
    142     -10.6865      1.00000
    143     -10.3806      1.00000
    144     -10.0780      1.00000
    145     -10.0729      1.00000
    146     -10.0518      1.00000
    147     -10.0289      1.00000
    148     -10.0158      1.00000
    149      -9.9828      1.00000
    150      -9.9628      1.00000
    151      -9.9364      1.00000
    152      -9.9359      1.00000
    153      -9.9099      1.00000
    154      -9.8472      1.00000
    155      -9.6499      1.00000
    156      -9.6076      1.00000
    157      -9.5707      1.00000
    158      -9.5660      1.00000
    159      -9.5584      1.00000
    160      -9.5180      1.00000
    161      -9.5092      1.00000
    162      -9.4986      1.00000
    163      -9.4964      1.00000
    164      -9.4437      1.00000
    165      -9.4335      1.00000
    166      -9.4277      1.00000
    167      -9.4182      1.00000
    168      -9.3707      1.00000
    169      -9.3685      1.00000
    170      -9.3532      1.00000
    171      -9.2940      1.00000
    172      -9.2892      1.00000
    173      -9.2743      1.00000
    174      -9.2520      1.00000
    175      -9.2415      1.00000
    176      -9.2288      1.00000
    177      -9.2125      1.00000
    178      -9.1617      1.00000
    179      -9.0228      1.00000
    180      -9.0176      1.00000
    181      -9.0129      1.00000
    182      -8.8739      1.00000
    183      -8.8692      1.00000
    184      -8.7853      1.00000
    185      -8.6092      1.00000
    186      -8.4317      1.00000
    187      -8.4110      1.00000
    188      -8.4082      1.00000
    189      -7.7814      1.00000
    190      -7.6761      1.00000
    191      -7.6687      1.00000
    192       0.2620      1.00000
    193       0.2630      1.00000
    194       0.2680      1.00000
    195       0.2694      1.00000
    196       0.2757      1.00000
    197       0.2866      1.00000
    198       1.1703      1.00000
    199       1.1898      1.00000
    200       1.1924      1.00000
    201       1.2029      1.00000
    202       1.2202      1.00000
    203       1.2501      1.00000
    204       1.2528      1.00000
    205       1.2563      1.00000
    206       1.2615      1.00000
    207       1.2620      1.00000
    208       1.2895      1.00000
    209       1.3235      1.00000
    210       1.3263      1.00000
    211       1.3318      1.00000
    212       1.3435      1.00000
    213       1.3457      1.00000
    214       1.3521      1.00000
    215       1.3590      1.00000
    216       1.3744      1.00000
    217       1.3753      1.00000
    218       1.3872      1.00000
    219       1.4040      1.00000
    220       1.4252      1.00000
    221       1.4599      1.00000
    222       1.4633      1.00000
    223       1.4679      1.00000
    224       1.5882      1.00000
    225       1.5934      1.00000
    226       1.6023      1.00000
    227       1.6305      1.00000
    228       1.6324      1.00000
    229       1.6385      1.00000
    230       1.6408      1.00000
    231       1.6458      1.00000
    232       1.6748      1.00000
    233       1.6781      1.00000
    234       1.6830      1.00000
    235       1.6856      1.00000
    236       1.6950      1.00000
    237       1.6961      1.00000
    238       1.7200      1.00000
    239       1.7224      1.00000
    240       1.7270      1.00000
    241       1.7287      1.00000
    242       1.7431      1.00000
    243       1.7459      1.00000
    244       1.7933      1.00000
    245       1.8150      1.00000
    246       1.8214      1.00000
    247       1.8617      1.00000
    248       1.8724      1.00000
    249       1.8988      1.00000
    250       1.9133      1.00000
    251       1.9814      1.00000
    252       1.9868      1.00000
    253       2.0118      1.00000
    254       2.0154      1.00000
    255       2.0298      1.00000
    256       2.0400      1.00000
    257       2.0971      1.00000
    258       2.1063      1.00000
    259       2.1311      1.00000
    260       2.1508      1.00000
    261       2.1882      1.00000
    262       2.1905      1.00000
    263       2.2429      1.00000
    264       2.2515      1.00000
    265       2.2545      1.00000
    266       2.4905      1.00000
    267       2.4993      1.00000
    268       2.5073      1.00000
    269       2.5120      1.00000
    270       2.5165      1.00000
    271       2.5202      1.00000
    272       2.5419      1.00000
    273       2.5505      1.00000
    274       2.5650      1.00000
    275       2.6676      1.00000
    276       2.6885      1.00000
    277       2.6981      1.00000
    278       2.8855      1.00000
    279       2.9642      1.00000
    280       2.9742      1.00000
    281       2.9810      1.00000
    282       3.0050      1.00000
    283       3.0177      1.00000
    284       3.0355      1.00000
    285       3.0455      1.00000
    286       3.0744      1.00000
    287       3.0875      1.00000
    288       3.1173      1.00000
    289       3.1343      1.00000
    290       3.1355      1.00000
    291       3.1632      1.00000
    292       3.1843      1.00000
    293       3.1949      1.00000
    294       3.2028      1.00000
    295       3.2194      1.00000
    296       3.2384      1.00000
    297       3.2397      1.00000
    298       3.2725      1.00000
    299       3.2782      1.00000
    300       3.2837      1.00000
    301       3.3028      1.00000
    302       3.3085      1.00000
    303       3.3105      1.00000
    304       3.3253      1.00000
    305       3.3293      1.00000
    306       3.3349      1.00000
    307       3.3402      1.00000
    308       3.3635      1.00000
    309       3.3657      1.00000
    310       3.3796      1.00000
    311       3.3826      1.00000
    312       3.3897      1.00000
    313       3.4457      1.00000
    314       3.4503      1.00000
    315       3.4611      1.00000
    316       3.4623      1.00000
    317       3.4731      1.00000
    318       3.5222      1.00000
    319       3.5239      1.00000
    320       3.5340      1.00000
    321       3.5541      1.00000
    322       3.5811      1.00000
    323       3.6045      1.00000
    324       3.6141      1.00000
    325       3.6238      1.00000
    326       3.6310      1.00000
    327       3.6716      1.00000
    328       3.7150      1.00000
    329       3.7246      1.00000
    330       3.7363      1.00000
    331       3.7501      1.00000
    332       3.7917      1.00000
    333       3.7937      1.00000
    334       3.8039      1.00000
    335       3.8417      1.00000
    336       3.8479      1.00000
    337       3.8498      1.00000
    338       3.8723      1.00000
    339       3.8765      1.00000
    340       3.8803      1.00000
    341       3.8842      1.00000
    342       3.9054      1.00000
    343       3.9075      1.00000
    344       3.9080      1.00000
    345       3.9113      1.00000
    346       3.9145      1.00000
    347       3.9369      1.00000
    348       3.9458      1.00000
    349       3.9484      1.00000
    350       3.9828      1.00000
    351       4.0005      1.00000
    352       4.0060      1.00000
    353       4.0164      1.00000
    354       4.0962      1.00000
    355       4.1051      1.00000
    356       4.1103      1.00000
    357       4.3193      1.00000
    358       4.3624      1.00000
    359       4.3941      1.00000
    360       4.4048      1.00000
    361       4.4063      1.00000
    362       4.4206      1.00000
    363       4.4416      1.00000
    364       4.4506      1.00000
    365       4.4638      1.00000
    366       4.4676      1.00000
    367       4.4696      1.00000
    368       4.4839      1.00000
    369       4.6442      1.00000
    370       4.6458      1.00000
    371       4.6527      1.00000
    372       4.7087      1.00000
    373       4.7274      1.00000
    374       4.7287      1.00000
    375       4.7295      1.00000
    376       4.7424      1.00000
    377       4.7626      1.00000
    378       4.7756      1.00000
    379       4.7805      1.00000
    380       4.7895      1.00000
    381       7.7081      1.00000
    382       8.4644      0.00000
    383       8.4671      0.00000
    384       8.4820      0.00000
    385       8.4940      0.00000
    386       8.5512      0.00000
    387       8.5650      0.00000
    388       8.5654      0.00000
    389       8.5707      0.00000
    390       8.5714      0.00000
    391       8.5881      0.00000
    392       8.6216      0.00000
    393       8.6298      0.00000
    394       8.6390      0.00000
    395       8.6427      0.00000
    396       8.6428      0.00000
    397       8.6489      0.00000
    398       8.6527      0.00000
    399       8.6531      0.00000
    400       8.6548      0.00000
    401       8.6550      0.00000
    402       8.6591      0.00000
    403       8.6751      0.00000
    404       8.6771      0.00000
    405       8.6803      0.00000
    406       8.6834      0.00000
    407       8.6962      0.00000
    408       8.7030      0.00000
    409       8.7120      0.00000
    410       8.7153      0.00000
    411       8.7380      0.00000
    412       8.7448      0.00000
    413       8.7564      0.00000
    414       8.7629      0.00000
    415       8.7690      0.00000
    416       8.7701      0.00000
    417       8.7714      0.00000
    418       8.7740      0.00000
    419       8.7760      0.00000
    420       8.7770      0.00000
    421       8.7805      0.00000
    422       8.7834      0.00000
    423       8.7846      0.00000
    424       8.7862      0.00000
    425       8.7885      0.00000
    426       8.7894      0.00000
    427       8.7916      0.00000
    428       8.7920      0.00000
    429       8.7953      0.00000
    430       8.8020      0.00000
    431       8.8088      0.00000
    432       8.8134      0.00000
    433       8.8197      0.00000
    434       8.8217      0.00000
    435       8.8248      0.00000
    436       8.8311      0.00000
    437       8.8392      0.00000
    438       8.8443      0.00000
    439       8.8550      0.00000
    440       8.8564      0.00000
    441       8.8654      0.00000
    442       8.8663      0.00000
    443       8.8732      0.00000
    444       8.8791      0.00000
    445       8.8803      0.00000
    446       8.8861      0.00000
    447       8.8863      0.00000
    448       8.8873      0.00000
    449       8.8958      0.00000
    450       8.9020      0.00000
    451       8.9037      0.00000
    452       8.9286      0.00000
    453       8.9366      0.00000
    454       8.9502      0.00000
    455       8.9516      0.00000
    456       8.9617      0.00000
    457       8.9634      0.00000
    458       8.9660      0.00000
    459       8.9718      0.00000
    460       8.9744      0.00000
    461       8.9772      0.00000
    462       8.9789      0.00000
    463       8.9820      0.00000
    464       8.9849      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
 21.749 -16.323  -0.009  -0.010   0.011   0.006   0.006  -0.008
-16.323   8.070   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.583   0.004  -0.002  -5.312  -0.003   0.002
 -0.010   0.005   0.004  10.583  -0.001  -0.003  -5.313   0.002
  0.011  -0.005  -0.002  -0.001  10.584   0.002   0.002  -5.315
  0.006  -0.003  -5.312  -0.003   0.002  14.044   0.002  -0.002
  0.006  -0.004  -0.003  -5.313   0.002   0.002  14.045  -0.002
 -0.008   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000  -0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002   0.000  -0.002   0.002  -0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -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
 21.744 -16.319  -0.009  -0.010   0.011   0.006   0.006  -0.008
-16.319   8.067   0.004   0.005  -0.006  -0.003  -0.004   0.004
 -0.009   0.004  10.580   0.003  -0.001  -5.310  -0.002   0.002
 -0.010   0.005   0.003  10.580  -0.001  -0.002  -5.310   0.002
  0.011  -0.006  -0.001  -0.001  10.579   0.002   0.002  -5.312
  0.006  -0.003  -5.310  -0.002   0.002  14.043   0.002  -0.002
  0.006  -0.004  -0.002  -5.310   0.002   0.002  14.043  -0.002
 -0.008   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.001   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.007  -0.008   0.011   0.002   0.003  -0.003  -0.009   0.025  -0.002  -0.008   0.006  -0.001   0.005  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.000   0.000   0.005  -0.003   0.002  -0.001  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060  -0.000  -0.000  -0.082   0.000  -0.001  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.011  -0.000  -0.000   2.061   0.000   0.000  -0.083  -0.007  -0.001  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.000   0.000   0.018   0.001  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.003  -0.000  -0.082   0.000   0.001   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.004  -0.001   0.001   0.000  -0.000
  0.000  -0.009   0.005  -0.001  -0.007  -0.003   0.000   0.003   0.769  -0.005   0.003   0.032  -0.002   0.151  -0.001   0.001
  0.000   0.025  -0.003  -0.003  -0.001   0.002   0.002   0.000  -0.005   0.763  -0.006  -0.007   0.006  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.003  -0.006   0.265  -0.001  -0.002   0.001  -0.001   0.047
  0.000  -0.008  -0.001   0.006  -0.008   0.000  -0.003   0.004   0.032  -0.007  -0.001   0.769  -0.003   0.007  -0.001  -0.000
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.151  -0.001   0.001   0.007  -0.000   0.031  -0.000   0.000
  0.001   0.005   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.001   0.001  -0.000   0.031  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.001   0.047  -0.000  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.007  -0.001  -0.000   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.069   0.262   0.016  -0.008  -0.165  -0.014   0.004   0.044  -0.055   0.024  -0.005  -0.039   0.008  -0.011   0.004
  0.001  -0.009  -0.002  -0.003   0.024   0.002   0.004  -0.029  -0.091   0.102  -0.002  -0.084  -0.003  -0.019   0.021  -0.000
 -0.003  -0.010   0.186  -0.009   0.003  -0.123  -0.003   0.000   0.028  -0.003  -0.012  -0.004  -0.006   0.005   0.001  -0.002
 -0.001   0.065  -0.011  -0.318   0.003   0.015   0.204  -0.002   0.004   0.040  -0.025  -0.048   0.030   0.001   0.007  -0.004
 -0.000   0.041   0.003  -0.009   0.183   0.000   0.003  -0.124  -0.007  -0.004   0.032  -0.015   0.004  -0.001  -0.001   0.006
  0.006  -0.039   0.014   0.015  -0.008  -0.004  -0.005   0.002  -0.002  -0.031   0.006   0.011  -0.034  -0.001  -0.007   0.001
 -0.001  -0.043   0.006  -0.002  -0.233  -0.003  -0.000   0.158   0.012   0.001   0.007   0.010   0.023   0.002   0.000   0.001
 -0.005   0.078  -0.330  -0.021   0.010   0.188   0.015  -0.005  -0.050   0.062  -0.027   0.004   0.045  -0.009   0.012  -0.005
 -0.001   0.009   0.004   0.006  -0.033  -0.003  -0.005   0.032   0.101  -0.113   0.002   0.093   0.002   0.021  -0.023   0.000
  0.003   0.013  -0.236   0.009  -0.003   0.140   0.003  -0.000  -0.032   0.004   0.014   0.005   0.007  -0.006  -0.000   0.002
  0.002  -0.074   0.015   0.402  -0.004  -0.016  -0.233   0.002  -0.003  -0.047   0.029   0.056  -0.035  -0.001  -0.008   0.005
  0.001  -0.047  -0.002   0.011  -0.233  -0.000  -0.004   0.141   0.010   0.004  -0.036   0.017  -0.005   0.001   0.001  -0.006
 -0.006   0.042  -0.016  -0.017   0.009   0.005   0.005  -0.003   0.001   0.034  -0.007  -0.012   0.039   0.001   0.007  -0.001
  0.000   0.050  -0.008   0.001   0.297   0.003   0.000  -0.180  -0.014  -0.001  -0.009  -0.013  -0.025  -0.003  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -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   0.001  -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   0.948   0.786   9.613
    2        2.032   5.847   0.948   0.786   9.612
    3        2.032   5.846   0.945   0.784   9.608
    4        2.031   5.846   0.942   0.780   9.599
    5        2.030   5.845   0.934   0.776   9.585
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.737   1.178   9.801
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.929   0.774   9.577
   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   0.947   0.786   9.612
   15        2.032   5.847   0.948   0.786   9.613
   16        2.031   5.845   0.938   0.779   9.592
   17        2.073   5.814   0.737   1.178   9.801
   18        2.031   5.845   0.939   0.779   9.594
   19        2.032   5.847   0.951   0.785   9.615
   20        2.042   5.840   1.024   0.813   9.719
   21        2.042   5.840   1.024   0.813   9.719
   22        2.032   5.847   0.952   0.785   9.617
   23        2.032   5.847   0.949   0.783   9.611
   24        2.031   5.844   0.939   0.780   9.595
   25        2.032   5.847   0.949   0.784   9.612
   26        2.032   5.847   0.946   0.785   9.610
   27        2.030   5.844   0.929   0.774   9.577
   28        2.030   5.844   0.930   0.774   9.577
   29        2.032   5.847   0.948   0.783   9.611
   30        2.031   5.844   0.939   0.780   9.593
   31        2.032   5.847   0.949   0.784   9.612
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.577   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.087
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.081
   41        1.576   3.505   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.501   0.000   0.000   5.078
   46        1.577   3.513   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.086
   48        1.576   3.504   0.000   0.000   5.080
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   3.507   0.000   0.000   5.083
   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.507   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.071
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.507   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.579   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   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   3.508   0.000   0.000   5.086
   91        1.577   3.503   0.000   0.000   5.080
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.885  25.840 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.010   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.884   0.892
   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  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.011  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.892
   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  -0.000
   21       -0.000  -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000  -0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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   0.000   0.000   0.000   0.000
   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   0.000   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      0.0746: real time      0.0746
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.1992: real time     54.2302
    FORNL :  cpu time      0.6456: real time      0.6464
    STRESS:  cpu time      1.9617: real time      1.9631
    FORCOR:  cpu time      0.2715: real time      0.2719
    FORHAR:  cpu time      0.0245: 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  -18354.81695-18355.96447-18363.84604    14.75164     1.22202     3.61496
  Hartree  3586.17698  3585.50903  3585.11952    -2.19765     0.52016     1.54937
  E(xc)   -2770.20357 -2770.20620 -2770.22260     0.14055     0.00278     0.00775
  Local   -1464.92607 -1463.14239 -1454.22982   -10.58563    -1.69075    -5.10985
  n-local   724.69601   724.89891   724.86617    -1.66729    -0.12474    -0.17660
  augment  -572.51871  -572.51569  -572.90598    -1.58847    -0.00740    -0.01207
  Kinetic 15511.39429 15511.39871 15510.41002     1.57678     0.03976     0.12763
  Fock     -982.54020  -982.53970  -981.60533     1.76061    -0.05522    -0.08916
  -------------------------------------------------------------------------------------
  Total      37.43386    37.61030    37.75804     2.19055    -0.09340    -0.08796
  in kB      48.53007    48.75881    48.95034     2.83987    -0.12109    -0.11403
  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
 -----------------------------------------------------------------------------------------------
   -.888E+00 -.190E+02 -.173E+02   0.453E+00 0.193E+02 0.177E+02   0.334E+00 -.280E+00 -.308E+00   0.134E-02 -.155E-02 -.106E-02
   0.189E+02 0.114E+01 -.172E+02   -.193E+02 -.686E+00 0.176E+02   0.256E+00 -.358E+00 -.312E+00   0.120E-02 0.571E-03 -.476E-03
   0.192E+02 -.192E+02 -.163E+01   -.195E+02 0.195E+02 0.191E+01   0.230E+00 -.259E+00 -.214E+00   0.148E-02 -.851E-03 -.142E-02
   -.437E+01 -.490E+01 -.262E+01   0.439E+01 0.491E+01 0.284E+01   -.648E-02 -.102E-01 -.167E+00   -.487E-03 -.732E-04 -.156E-03
   -.382E+02 -.390E+02 -.415E+02   0.381E+02 0.388E+02 0.420E+02   0.140E+00 0.149E+00 -.351E+00   0.178E-03 0.124E-02 0.142E-02
   0.394E+02 0.393E+02 -.409E+02   -.392E+02 -.391E+02 0.414E+02   -.161E+00 -.177E+00 -.366E+00   -.161E-03 0.141E-02 0.316E-03
   0.472E+01 0.506E+01 -.306E+01   -.473E+01 -.502E+01 0.326E+01   0.648E-02 -.319E-01 -.160E+00   0.754E-03 -.139E-03 -.218E-03
   -.428E+02 -.429E+02 -.398E+02   0.425E+02 0.427E+02 0.389E+02   0.252E+00 0.172E+00 0.717E+00   -.128E-02 -.218E-02 0.941E-03
   0.115E+03 -.115E+03 -.115E+03   -.115E+03 0.115E+03 0.116E+03   -.204E+00 0.211E+00 0.309E+00   0.113E-02 -.389E-03 -.412E-03
   0.429E+02 0.428E+02 -.400E+02   -.427E+02 -.425E+02 0.390E+02   -.164E+00 -.270E+00 0.721E+00   0.127E-02 0.177E-02 -.132E-02
   0.376E+02 -.457E+02 0.390E+02   -.369E+02 0.453E+02 -.389E+02   -.546E+00 0.243E+00 -.763E-01   -.113E-03 -.155E-02 -.139E-03
   0.460E+02 -.374E+02 0.393E+02   -.457E+02 0.367E+02 -.392E+02   -.244E+00 0.546E+00 -.817E-01   0.113E-02 0.305E-03 -.484E-03
   0.567E+01 -.534E+01 0.737E+01   -.569E+01 0.535E+01 -.715E+01   0.105E-01 -.145E-01 -.170E+00   0.128E-02 -.138E-02 -.709E-03
   -.195E+02 0.171E+00 -.174E+02   0.199E+02 -.586E+00 0.178E+02   -.250E+00 0.311E+00 -.305E+00   -.119E-02 0.113E-02 0.268E-03
   0.392E+00 0.195E+02 -.172E+02   0.323E-01 -.198E+02 0.176E+02   -.321E+00 0.249E+00 -.304E+00   -.189E-02 0.159E-03 0.908E-03
   -.431E+02 -.417E+02 -.395E+02   0.429E+02 0.414E+02 0.386E+02   0.171E+00 0.201E+00 0.709E+00   -.701E-03 0.172E-02 -.599E-03
   -.115E+03 0.115E+03 -.115E+03   0.116E+03 -.116E+03 0.115E+03   0.216E+00 -.198E+00 0.308E+00   -.114E-02 0.642E-03 -.148E-03
   0.420E+02 0.433E+02 -.393E+02   -.417E+02 -.431E+02 0.384E+02   -.227E+00 -.176E+00 0.701E+00   0.765E-03 -.136E-02 -.135E-02
   -.119E+02 -.122E+02 -.304E+00   0.119E+02 0.121E+02 -.221E+00   0.497E-01 0.344E-01 0.406E+00   -.777E-04 -.367E-03 -.864E-03
   -.118E+03 -.118E+03 0.113E+03   0.117E+03 0.117E+03 -.112E+03   0.109E+01 0.108E+01 -.839E+00   -.105E-02 -.266E-03 0.128E-02
   0.118E+03 0.118E+03 0.113E+03   -.117E+03 -.117E+03 -.111E+03   -.108E+01 -.106E+01 -.827E+00   0.109E-03 0.897E-03 0.138E-02
   0.119E+02 0.118E+02 -.313E+00   -.118E+02 -.117E+02 -.207E+00   -.510E-01 -.522E-01 0.402E+00   -.897E-03 0.309E-03 -.434E-03
   -.268E+01 -.124E+02 0.142E+02   0.309E+01 0.124E+02 -.140E+02   -.307E+00 0.346E-01 -.132E+00   -.109E-02 -.121E-02 0.116E-02
   0.414E+02 -.412E+02 0.472E+02   -.407E+02 0.405E+02 -.463E+02   -.574E+00 0.563E+00 -.731E+00   -.236E-03 -.664E-03 -.707E-03
   0.127E+02 0.296E+01 0.141E+02   -.126E+02 -.337E+01 -.139E+02   -.700E-01 0.311E+00 -.132E+00   0.597E-03 0.102E-02 -.389E-03
   -.190E+02 0.196E+02 -.206E+01   0.193E+02 -.198E+02 0.231E+01   -.233E+00 0.207E+00 -.193E+00   0.324E-03 -.103E-02 -.124E-02
   -.457E+02 0.382E+02 0.392E+02   0.454E+02 -.375E+02 -.391E+02   0.237E+00 -.576E+00 -.818E-01   -.109E-02 0.677E-03 0.800E-03
   -.375E+02 0.457E+02 0.384E+02   0.368E+02 -.453E+02 -.384E+02   0.538E+00 -.246E+00 -.579E-01   -.114E-03 -.110E-02 0.445E-03
   -.132E+02 -.213E+01 0.139E+02   0.131E+02 0.255E+01 -.137E+02   0.786E-01 -.332E+00 -.133E+00   -.536E-04 0.698E-03 -.146E-03
   -.414E+02 0.418E+02 0.468E+02   0.406E+02 -.411E+02 -.458E+02   0.573E+00 -.611E+00 -.722E+00   -.207E-02 0.122E-02 0.177E-02
   0.271E+01 0.128E+02 0.141E+02   -.311E+01 -.127E+02 -.140E+02   0.307E+00 -.784E-01 -.139E+00   -.941E-03 -.188E-03 0.111E-03
   -.544E+01 0.597E+01 0.688E+01   0.547E+01 -.595E+01 -.669E+01   -.182E-01 -.130E-01 -.148E+00   -.379E-03 0.966E-03 0.186E-02
   -.221E+00 -.596E+00 0.365E+01   0.253E+00 0.668E+00 -.383E+01   -.337E-01 -.814E-01 0.155E+00   0.951E-03 -.421E-04 -.603E-03
   -.397E+02 0.401E+02 0.897E+01   0.405E+02 -.409E+02 -.925E+01   -.652E+00 0.663E+00 0.232E+00   -.140E-02 -.154E-03 0.378E-05
   -.279E+02 -.106E+02 0.268E+02   0.279E+02 0.114E+02 -.269E+02   0.500E-01 -.757E+00 0.963E-01   -.179E-02 -.213E-03 -.134E-03
   0.269E+02 0.277E+02 0.148E+02   -.268E+02 -.276E+02 -.160E+02   -.644E-01 -.223E-01 0.106E+01   0.370E-03 -.115E-02 -.937E-05
   -.165E-01 -.729E+00 0.595E+01   0.321E-01 0.815E+00 -.652E+01   -.164E-01 -.938E-01 0.498E+00   -.894E-04 -.390E-03 -.462E-03
   -.267E+02 -.273E+02 0.140E+02   0.266E+02 0.272E+02 -.151E+02   0.849E-01 0.613E-01 0.979E+00   -.148E-02 -.148E-02 0.587E-03
   0.282E+02 0.113E+02 0.275E+02   -.282E+02 -.123E+02 -.276E+02   -.332E-02 0.805E+00 0.144E+00   0.715E-03 0.111E-02 -.113E-03
   0.141E+01 0.760E+01 0.808E+01   -.184E+01 -.757E+01 -.822E+01   0.372E+00 -.293E-01 0.116E+00   0.119E-02 0.109E-02 -.682E-03
   -.771E+01 -.161E+01 0.784E+01   0.769E+01 0.206E+01 -.793E+01   0.198E-01 -.407E+00 0.875E-01   -.115E-02 -.124E-02 -.123E-02
   -.906E-01 0.138E+00 -.233E+01   0.951E-01 -.147E+00 0.259E+01   -.893E-02 -.184E-01 -.226E+00   0.288E-02 0.454E-02 0.788E-03
   -.825E+01 0.806E+01 -.723E+01   0.821E+01 -.799E+01 0.796E+01   0.353E-01 -.673E-01 -.633E+00   -.148E-02 0.218E-02 0.798E-03
   -.410E+02 -.519E+01 -.393E+02   0.419E+02 0.517E+01 0.399E+02   -.747E+00 0.174E-01 -.543E+00   -.128E-02 0.171E-02 -.594E-03
   0.133E+00 -.386E+00 0.316E+01   -.126E+00 0.405E+00 -.330E+01   -.699E-02 -.293E-01 0.118E+00   -.534E-03 -.273E-02 -.347E-03
   0.396E+02 -.398E+02 0.930E+01   -.404E+02 0.406E+02 -.960E+01   0.667E+00 -.645E+00 0.242E+00   0.456E-03 -.202E-02 -.186E-02
   0.108E+02 0.282E+02 0.272E+02   -.116E+02 -.281E+02 -.273E+02   0.733E+00 -.390E-01 0.121E+00   0.754E-03 -.696E-03 0.427E-03
   0.758E+01 0.166E+01 0.771E+01   -.758E+01 -.217E+01 -.781E+01   0.861E-02 0.436E+00 0.951E-01   0.112E-02 0.114E-02 -.381E-03
   -.149E+01 -.739E+01 0.786E+01   0.192E+01 0.736E+01 -.797E+01   -.384E+00 0.183E-01 0.104E+00   0.408E-03 0.201E-02 0.442E-03
   0.223E+00 -.728E+00 -.546E+01   -.226E+00 0.798E+00 0.676E+01   -.155E-02 -.780E-01 -.114E+01   -.151E-02 -.816E-03 0.187E-02
   0.733E+01 0.706E+01 0.112E+01   -.731E+01 -.698E+01 -.142E+01   -.999E-02 -.721E-01 0.262E+00   0.211E-02 0.275E-03 0.121E-02
   0.316E+00 -.149E+00 0.677E+00   -.331E+00 0.145E+00 -.755E+00   0.813E-02 -.220E-01 0.674E-01   0.158E-02 0.335E-02 -.748E-04
   -.687E+01 -.770E+01 0.814E+00   0.679E+01 0.767E+01 -.107E+01   0.827E-01 0.161E-01 0.223E+00   -.164E-02 -.254E-04 0.713E-03
   0.405E+02 0.556E+01 -.391E+02   -.414E+02 -.552E+01 0.397E+02   0.718E+00 -.554E-01 -.481E+00   0.980E-03 0.285E-02 -.176E-02
   -.640E+01 0.725E+01 -.695E+01   0.694E+01 -.714E+01 0.677E+01   -.475E+00 -.106E+00 0.157E+00   0.590E-03 0.853E-03 -.192E-03
   -.783E+01 0.663E+01 -.723E+01   0.779E+01 -.719E+01 0.708E+01   0.381E-01 0.474E+00 0.131E+00   -.898E-03 -.108E-02 -.102E-02
   -.102E+02 -.282E+02 0.267E+02   0.110E+02 0.281E+02 -.268E+02   -.712E+00 0.200E-01 0.911E-01   -.104E-03 -.648E-03 0.492E-03
   0.199E+00 -.338E+00 -.232E+01   -.208E+00 0.382E+00 0.259E+01   0.300E-03 -.529E-01 -.245E+00   0.124E-03 -.262E-02 0.469E-03
   0.834E+01 -.820E+01 -.719E+01   -.835E+01 0.819E+01 0.792E+01   0.981E-02 0.333E-02 -.635E+00   -.664E-03 -.986E-03 0.151E-02
   0.530E+01 0.410E+02 -.391E+02   -.525E+01 -.418E+02 0.396E+02   -.526E-01 0.737E+00 -.490E+00   -.127E-02 0.492E-03 0.316E-03
   0.736E+01 -.690E+01 -.670E+01   -.732E+01 0.747E+01 0.651E+01   -.364E-01 -.514E+00 0.173E+00   0.119E-02 -.142E-02 -.606E-03
   0.643E+01 -.809E+01 -.709E+01   -.694E+01 0.810E+01 0.694E+01   0.443E+00 -.227E-01 0.140E+00   0.301E-03 0.212E-03 -.803E-04
   -.577E+01 -.409E+02 -.395E+02   0.580E+01 0.417E+02 0.401E+02   -.163E-01 -.716E+00 -.527E+00   -.977E-03 0.735E-03 -.127E-02
   0.151E+02 -.154E+02 -.168E+02   -.145E+02 0.148E+02 0.163E+02   -.606E+00 0.577E+00 0.498E+00   0.111E-02 0.592E-03 -.434E-03
   0.320E-01 -.490E+00 -.176E+02   -.509E-01 0.549E+00 0.176E+02   0.121E-01 -.700E-01 -.166E-01   0.147E-02 0.161E-02 -.853E-03
   0.253E+01 -.183E+02 0.189E+01   -.247E+01 0.185E+02 -.191E+01   -.558E-01 -.216E+00 0.144E-01   0.106E-02 -.352E-03 0.456E-03
   -.185E+02 -.190E+02 -.137E+02   0.186E+02 0.191E+02 0.133E+02   -.837E-01 -.755E-01 0.357E+00   -.975E-03 0.865E-03 -.291E-04
   0.697E+00 0.415E+00 -.883E+02   -.747E+00 -.440E+00 0.896E+02   0.392E-01 0.113E-01 -.106E+01   -.110E-02 -.528E-03 0.124E-02
   0.186E+02 0.181E+02 -.146E+02   -.187E+02 -.182E+02 0.143E+02   0.110E+00 0.353E-01 0.292E+00   0.493E-03 0.129E-02 0.108E-02
   0.183E+00 -.557E+00 -.236E+01   -.180E+00 0.612E+00 0.231E+01   -.816E-02 -.701E-01 0.490E-01   -.101E-02 0.690E-03 -.673E-03
   -.195E+02 -.794E+02 0.202E+02   0.207E+02 0.794E+02 -.213E+02   -.103E+01 -.341E-01 0.953E+00   0.130E-02 -.149E-02 0.926E-03
   0.796E+02 0.202E+02 0.196E+02   -.797E+02 -.215E+02 -.206E+02   0.364E-01 0.108E+01 0.906E+00   0.743E-03 -.156E-02 -.421E-03
   -.212E+01 0.172E+02 0.183E+01   0.199E+01 -.173E+02 -.185E+01   0.114E+00 0.500E-01 0.137E-01   0.146E-02 -.100E-02 -.108E-02
   0.128E+02 -.125E+02 0.169E+02   -.123E+02 0.119E+02 -.169E+02   -.443E+00 0.491E+00 -.191E-03   0.121E-03 -.664E-03 0.207E-03
   0.719E-01 -.338E+00 0.174E+02   -.858E-01 0.379E+00 -.177E+02   0.998E-02 -.560E-01 0.246E+00   0.147E-02 0.179E-02 -.716E-03
   0.825E+00 0.817E-01 -.258E+01   -.852E+00 -.412E+00 0.286E+01   0.184E-01 0.269E+00 -.249E+00   0.124E-02 0.242E-02 -.142E-02
   -.152E+02 0.159E+02 -.161E+02   0.145E+02 -.152E+02 0.155E+02   0.619E+00 -.582E+00 0.545E+00   -.280E-02 0.152E-02 -.108E-02
   0.229E+00 -.718E-02 -.175E+02   -.235E+00 -.188E-01 0.175E+02   0.509E-02 0.962E-02 -.890E-02   -.184E-02 -.329E-02 0.105E-02
   -.793E+02 -.194E+02 0.196E+02   0.794E+02 0.206E+02 -.207E+02   -.414E-01 -.104E+01 0.921E+00   -.948E-03 0.753E-03 -.165E-03
   0.198E+02 0.797E+02 0.198E+02   -.210E+02 -.798E+02 -.209E+02   0.105E+01 0.246E-01 0.940E+00   -.821E-04 -.946E-03 0.160E-02
   0.177E+02 -.235E+01 0.161E+01   -.179E+02 0.222E+01 -.161E+01   0.160E+00 0.114E+00 -.127E-01   0.120E-02 -.396E-02 0.732E-03
   -.149E+01 -.175E+01 -.102E+01   -.886E-01 0.161E+00 0.277E+01   0.139E+01 0.138E+01 -.153E+01   -.145E-02 -.297E-03 -.639E-03
   -.173E+00 -.329E-01 0.728E+02   0.183E+00 0.418E-01 -.719E+02   -.173E-01 -.108E-01 -.783E+00   0.211E-02 -.137E-02 0.595E-03
   0.129E+01 0.191E+01 -.129E+01   0.345E+00 -.353E+00 0.309E+01   -.142E+01 -.136E+01 -.156E+01   -.103E-03 -.176E-03 -.253E-03
   0.754E-01 -.457E+00 -.429E+01   -.618E-01 0.483E+00 0.499E+01   -.122E-01 -.445E-01 -.608E+00   -.274E-03 0.122E-02 -.113E-02
   -.223E+01 -.188E+02 -.180E+01   0.236E+01 0.190E+02 0.179E+01   -.116E+00 -.207E+00 0.853E-02   0.274E-03 -.157E-03 0.246E-03
   0.181E+02 0.208E+01 -.195E+01   -.183E+02 -.216E+01 0.196E+01   0.139E+00 0.593E-01 -.116E-01   0.201E-02 0.755E-03 0.339E-03
   -.118E+01 -.606E+00 -.259E+01   0.124E+01 0.968E+00 0.286E+01   -.582E-01 -.339E+00 -.239E+00   0.256E-03 0.396E-02 0.203E-02
   -.179E+02 0.221E+01 0.215E+01   0.180E+02 -.212E+01 -.222E+01   -.144E+00 -.895E-01 0.601E-01   -.634E-03 -.417E-03 -.150E-02
   -.133E+02 0.129E+02 0.169E+02   0.128E+02 -.123E+02 -.169E+02   0.417E+00 -.465E+00 0.919E-02   -.909E-03 -.236E-02 -.386E-03
   -.267E+00 -.305E+00 0.178E+02   0.315E+00 0.326E+00 -.181E+02   -.483E-01 -.286E-01 0.285E+00   0.282E-03 -.392E-02 0.139E-03
   -.184E+02 -.242E+01 -.211E+01   0.186E+02 0.258E+01 0.213E+01   -.155E+00 -.152E+00 -.184E-01   -.121E-02 0.137E-02 -.161E-03
   0.243E+01 0.182E+02 -.189E+01   -.256E+01 -.183E+02 0.189E+01   0.984E-01 0.109E+00 -.526E-02   -.255E-03 -.529E-03 0.177E-02
   -.917E+00 -.151E+01 -.251E+01   0.130E+01 0.159E+01 0.278E+01   -.328E+00 -.862E-01 -.245E+00   0.145E-02 -.886E-03 0.891E-03
   0.305E+00 0.620E+00 -.221E+01   -.645E+00 -.623E+00 0.244E+01   0.300E+00 -.140E-01 -.207E+00   -.177E-03 -.127E-02 -.158E-03
 -----------------------------------------------------------------------------------------------
   -.587E-01 0.115E+01 0.493E+01   -.305E-12 0.887E-13 -.188E-12   0.404E-01 -.175E+01 -.275E+01   0.308E-03 -.110E-02 0.812E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36539      0.03154     -0.01280         0.001898     -0.005073     -0.001953
      8.06062      2.72517     -0.01317         0.001584     -0.004933     -0.001158
      8.06017      0.03082      2.67842        -0.002335     -0.001303     -0.000681
      0.00626      0.03270      0.00179         0.002310     -0.006013     -0.003591
      2.68621      2.71315     -0.01923         0.002253      0.003272      0.001087
      5.37856      5.40565     -0.01793        -0.006729      0.004442     -0.000384
      8.05680      8.08308      0.00239        -0.000312      0.004271     -0.001274
      2.68403      0.03875      2.66507         0.005503     -0.000733      0.003634
      5.43135      2.66358      2.59195        -0.004357     -0.002414      0.002503
      8.05494      5.40690      2.66585        -0.005464      0.001912     -0.003070
      5.37400      0.04683      5.35506        -0.003418     -0.000193      0.001437
      8.04971      2.71951      5.35534        -0.007518     -0.000584      0.002197
      8.05100      0.04196      8.04592        -0.003377     -0.005338     -0.001109
      0.00389      5.39225     -0.01259         0.004466     -0.001871      0.001955
      2.69808      8.08815     -0.01216         0.002221      0.000383     -0.002666
      0.01095      2.71029      2.66501        -0.000985     -0.002750     -0.004249
      2.63406      5.46076      2.59254         0.005517     -0.000803     -0.001040
      5.38022      8.08370      2.66603         0.000215      0.004490     -0.000428
     -0.01186      0.01455      5.35392         0.001351      0.001064      0.000233
      2.58804      2.61601      5.43235         0.008846     -0.002615      0.001598
      5.47899      5.50930      5.43405        -0.008130      0.005053      0.006394
      8.07718      8.10603      5.35444        -0.010047      0.005187      0.004440
      2.69102      0.01499      8.05950         0.002244     -0.005080     -0.000350
      5.37969      2.71421      8.02141        -0.000108     -0.001138     -0.008492
      8.07717      5.40196      8.05991        -0.004724     -0.000876     -0.002050
      0.00356      8.08726      2.67907         0.004984      0.002465     -0.004649
      0.01651      5.40138      5.35476        -0.000009     -0.003926      0.006207
      2.69032      8.07737      5.35592         0.008578      0.006344      0.006082
     -0.01166      2.71781      8.05833         0.000231     -0.000731      0.003663
      2.68500      5.40675      8.02148         0.004639      0.003304     -0.000240
      5.37329      8.10532      8.06034        -0.005716      0.004305     -0.002790
      0.01275      8.07756      8.04594         0.002382      0.006906      0.007685
      9.39854      4.05232      4.02120         0.000439      0.001556     -0.000657
      1.30188      6.79415      4.04830        -0.002367     -0.000673     -0.000103
      1.32956      4.03115      6.72958        -0.004926      0.002596      0.001668
      6.75772      6.79050      4.03449         0.001862      0.001926      0.001455
      9.39798      9.41878      4.02144         0.001898      0.001234      0.001906
      1.31198      1.33604      4.03354        -0.008261     -0.002117     -0.001636
      6.73800      4.09519      6.73352        -0.002247      0.000274     -0.001322
      9.42252      6.73883      6.69941         0.000098     -0.001648     -0.006423
      1.34992      9.39864      6.70148        -0.000970      0.001569     -0.004198
      9.39756      4.05835      9.38247         0.002844     -0.006836      0.003826
      1.35839      6.73030      9.35165        -0.002941      0.001889      0.001529
      1.28465      4.02169      1.27598        -0.000285     -0.002698     -0.002602
      4.03238      9.42565      4.02109         0.001110      0.001116     -0.001502
      6.76508      1.33226      4.04650         0.003227      0.001201     -0.007014
      4.05907      6.76517      6.73449         0.000938      0.003270     -0.001817
      6.71143      9.45828      6.69847         0.003889     -0.001462      0.000234
      9.37216      1.37886      6.69814         0.003454     -0.001443      0.002656
      4.03104      4.05415      9.26684        -0.001899      0.002313      0.000801
      6.71987      6.74547      9.39259         0.006137     -0.002257      0.006321
      9.39689      9.42372      9.38401        -0.000074     -0.007069      0.003123
      1.34519      1.36726      9.39169        -0.000819      0.002859      0.001619
      6.78228      4.09873      1.27637        -0.000887     -0.004783      0.004029
      9.38051      6.73301      1.33932        -0.001709     -0.001240     -0.001391
      1.35141      9.44571      1.33907         0.000293     -0.001181     -0.000451
      4.00541      1.35552      6.73177        -0.001656      0.001397      0.000251
      4.03188      9.42148      9.38381        -0.003085      0.001387     -0.000327
      6.70690      1.38408      9.35008        -0.005109      0.001331      0.003847
      4.07227      6.81132      1.27693         0.001668      0.005821      0.001068
      6.71146      9.40408      1.33868         0.002174      0.000287     -0.000198
      9.41468      1.37450      1.33796         0.002203     -0.001622      0.001563
      3.99101      1.31349      1.27567         0.002330      0.001130      0.000339
      6.75575      1.33248      1.28317        -0.000960      0.000506      0.004478
      9.39891      4.05251      1.34368         0.001866      0.002805     -0.002339
      9.39975      1.37370      4.01929         0.002857     -0.000649      0.000650
      1.34690      1.37472      1.34778        -0.002159      0.003679      0.002913
      4.03321      4.06262      1.28694        -0.001496     -0.000995     -0.001766
      6.71542      6.73948      1.34905         0.002228     -0.002389      0.003169
      9.39724      9.41884      1.33661        -0.001289     -0.002288     -0.003054
      3.98096      1.49216      4.05649         0.000287      0.003386      0.000895
      6.60206      4.11832      4.05710        -0.000813      0.001740     -0.005149
      9.39819      6.73110      4.02038         0.006000     -0.002777      0.004198
      6.69249      1.40747      6.68976        -0.000863      0.001085     -0.002728
      9.39969      4.05814      6.70060         0.003537     -0.002135     -0.002554
      9.39466      1.37317      9.38366         0.001937     -0.005359     -0.001318
      1.30605      6.78838      1.28562         0.000053     -0.004030     -0.001722
      4.03271      9.42766      1.34407         0.000387     -0.001981     -0.001996
      1.46334      4.00788      4.05329        -0.004403     -0.000660     -0.001463
      4.08675      6.63177      4.05733         0.000858      0.004543      0.003334
      6.71014      9.42989      4.01958         0.003511      0.002742     -0.002089
      1.31755      1.34203      6.72188        -0.004061      0.000898     -0.002015
      4.03356      4.06132      6.40982        -0.000376      0.006986     -0.000276
      6.74853      6.78418      6.72421         0.000907     -0.001452      0.000012
      9.39790      9.42412      6.70404         0.003231     -0.003584     -0.002712
      4.03477      1.37518      9.36857         0.002254      0.003938      0.000435
      6.71157      4.05642      9.36995        -0.002331     -0.001124     -0.001931
      9.40266      6.74265      9.38550        -0.000095     -0.012656      0.001658
      1.35316      9.42625      4.02041         0.001369     -0.001376      0.003439
      1.37021      6.71847      6.69071        -0.001851     -0.003415     -0.004708
      4.03174      9.42502      6.70053        -0.001878      0.002470     -0.001740
      1.35115      4.05766      9.36769         0.000776      0.003299      0.001640
      4.03128      6.73556      9.37056        -0.004065      0.000317     -0.002362
      6.71601      9.42723      9.38482         0.001451      0.000877     -0.002521
      1.34686      9.41646      9.38536        -0.000188      0.002451      0.002089
 -----------------------------------------------------------------------------------
    total drift:                                0.012509     -0.739214      0.047997


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.26003827 eV

  energy  without entropy=    -1021.26003827  energy(sigma->0) =    -1021.26003827

 d Force = 0.8893400E-05[ 0.353E-05, 0.143E-04]  d Energy = 0.1002146E-04-0.113E-05
 d Force = 0.5451788E-01[ 0.544E-01, 0.547E-01]  d Ewald  = 0.5451788E-01 0.252E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9727: real time      3.9748


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0273: real time      0.0580
    FEWALD:  cpu time      0.0042: real time      0.0042

 real space projection operators:
  total allocation   :      64495.31 KBytes
  max/ min on nodes  :       4800.88       3671.69

    ORTHCH:  cpu time      0.2115: real time      0.2115
     LOOP+:  cpu time    218.8868: real time    219.1290


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2662: real time      0.2662
    SETDIJ:  cpu time      3.7001: real time      3.7018
     EDDAV:  cpu time     25.8127: real time     25.8319
       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     29.8587: real time     29.8796

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2403831E-02  (-0.1506248E-01)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2527631 magnetization       0.0001957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.46165743
  -Hartree energ DENC   =    -10756.58876426
  -exchange      EXHF   =      2069.64015262
  -V(xc)+E(xc)   XCENC  =      1528.30610476
  PAW double counting   =     61011.48233317   -60403.59918578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14957556
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25763449 eV

  energy without entropy =    -1021.25763449  energy(sigma->0) =    -1021.25763449
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2965
    SETDIJ:  cpu time      3.6972: real time      3.6995
     EDDAV:  cpu time     27.4501: real time     27.4696
       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     31.5049: real time     31.5451

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.2334910E-02  (-0.1026606E-02)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2529508 magnetization       0.0002265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.46165743
  -Hartree energ DENC   =    -10756.59196087
  -exchange      EXHF   =      2069.63973101
  -V(xc)+E(xc)   XCENC  =      1528.30573943
  PAW double counting   =     61011.40897390   -60403.52547631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14827712
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25996940 eV

  energy without entropy =    -1021.25996940  energy(sigma->0) =    -1021.25996940
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2952
    SETDIJ:  cpu time      3.7144: real time      3.7157
     EDDAV:  cpu time     27.6964: real time     27.7158
       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     31.7689: real time     31.8056

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.1682849E-03  (-0.9753173E-04)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2529252 magnetization       0.0002114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.46165743
  -Hartree energ DENC   =    -10756.58590293
  -exchange      EXHF   =      2069.63951635
  -V(xc)+E(xc)   XCENC  =      1528.30568842
  PAW double counting   =     61011.35238984   -60403.46834089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15478905
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26013768 eV

  energy without entropy =    -1021.26013768  energy(sigma->0) =    -1021.26013768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2962
    SETDIJ:  cpu time      3.7009: real time      3.7029
     EDDAV:  cpu time     28.1609: real time     28.1802
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2217: real time     32.2587

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.7084834E-05  (-0.1738678E-04)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2529514 magnetization       0.0001856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.46165743
  -Hartree energ DENC   =    -10756.57786555
  -exchange      EXHF   =      2069.63855455
  -V(xc)+E(xc)   XCENC  =      1528.30546837
  PAW double counting   =     61011.31544230   -60403.43116923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16186161
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26013060 eV

  energy without entropy =    -1021.26013060  energy(sigma->0) =    -1021.26013060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2950
    SETDIJ:  cpu time      3.6988: real time      3.7003
     EDDAV:  cpu time     27.8372: real time     27.8564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.8937: real time     31.9299

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.1550030E-05  (-0.8038546E-05)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2529762 magnetization       0.0001862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.46165743
  -Hartree energ DENC   =    -10756.57502053
  -exchange      EXHF   =      2069.63903286
  -V(xc)+E(xc)   XCENC  =      1528.30547194
  PAW double counting   =     61011.29887305   -60403.41440081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16538924
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26013215 eV

  energy without entropy =    -1021.26013215  energy(sigma->0) =    -1021.26013215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2943: real time      0.2949
    SETDIJ:  cpu time      3.6998: real time      3.7010
     EDDAV:  cpu time     27.9918: real time     28.0105
       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     32.0654: real time     32.0860

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) :-0.1223896E-05  (-0.2606528E-05)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2529805 magnetization       0.0001815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.46165743
  -Hartree energ DENC   =    -10756.57406242
  -exchange      EXHF   =      2069.63913410
  -V(xc)+E(xc)   XCENC  =      1528.30547614
  PAW double counting   =     61011.28589110   -60403.40121326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16665960
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26013337 eV

  energy without entropy =    -1021.26013337  energy(sigma->0) =    -1021.26013337
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2769: real time      0.2935
    SETDIJ:  cpu time      3.7797: real time      3.7814
     EDDAV:  cpu time     26.5316: real time     26.5478
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.5894: real time     30.6239

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.5000379E-06  (-0.8748196E-06)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2529805 magnetization       0.0001815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.46165743
  -Hartree energ DENC   =    -10756.57304581
  -exchange      EXHF   =      2069.63905860
  -V(xc)+E(xc)   XCENC  =      1528.30544914
  PAW double counting   =     61011.28610613   -60403.40132326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16767924
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26013387 eV

  energy without entropy =    -1021.26013387  energy(sigma->0) =    -1021.26013387
  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 -73.5956       2 -73.5948       3 -73.6172       4 -73.6577       5 -73.6570
       6 -73.6477       7 -73.6621       8 -73.6486       9 -69.8335      10 -73.6463
      11 -73.7377      12 -73.7360      13 -73.6848      14 -73.5963      15 -73.5961
      16 -73.6474      17 -69.8340      18 -73.6450      19 -73.6596      20 -73.5239
      21 -73.5267      22 -73.6555      23 -73.6768      24 -73.7033      25 -73.6738
      26 -73.6129      27 -73.7335      28 -73.7363      29 -73.6778      30 -73.7075
      31 -73.6765      32 -73.6794      33 -61.2855      34 -61.1735      35 -61.3244
      36 -61.3047      37 -61.3788      38 -61.3052      39 -61.3249      40 -61.2490
      41 -61.2563      42 -61.3698      43 -61.2155      44 -61.1382      45 -61.2857
      46 -61.1735      47 -61.3294      48 -61.2545      49 -61.2553      50 -61.2992
      51 -61.2691      52 -61.2190      53 -61.2672      54 -61.1371      55 -61.2226
      56 -61.2219      57 -61.3249      58 -61.3784      59 -61.2175      60 -61.1386
      61 -61.2261      62 -61.2216      63 -61.1411      64 -61.2832      65 -61.1757
      66 -61.2107      67 -61.2400      68 -61.0200      69 -61.2344      70 -61.2817
      71 -61.1523      72 -61.1504      73 -61.2091      74 -61.3328      75 -61.2509
      76 -61.2982      77 -61.2859      78 -61.1808      79 -61.1437      80 -61.1520
      81 -61.2158      82 -61.4801      83 -61.2527      84 -61.4854      85 -61.3185
      86 -61.2106      87 -61.2094      88 -61.3001      89 -61.2130      90 -61.3259
      91 -61.2554      92 -61.2145      93 -61.2105      94 -61.2980      95 -61.2976



 E-fermi :   7.9387     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9387069376

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5293      1.00000
      2     -30.3870      1.00000
      3     -30.3863      1.00000
      4     -30.3785      1.00000
      5     -30.3753      1.00000
      6     -30.3720      1.00000
      7     -30.3421      1.00000
      8     -30.3173      1.00000
      9     -30.3132      1.00000
     10     -30.3116      1.00000
     11     -30.3098      1.00000
     12     -30.3013      1.00000
     13     -30.2990      1.00000
     14     -30.2854      1.00000
     15     -30.2815      1.00000
     16     -30.2773      1.00000
     17     -30.2712      1.00000
     18     -30.2635      1.00000
     19     -30.2614      1.00000
     20     -30.2581      1.00000
     21     -30.2518      1.00000
     22     -30.2260      1.00000
     23     -30.2190      1.00000
     24     -30.2111      1.00000
     25     -30.2067      1.00000
     26     -30.1918      1.00000
     27     -30.1888      1.00000
     28     -30.1852      1.00000
     29     -30.1778      1.00000
     30     -30.1649      1.00000
     31     -28.3548      1.00000
     32     -27.9265      1.00000
     33     -16.1036      1.00000
     34     -16.0432      1.00000
     35     -16.0385      1.00000
     36     -15.7732      1.00000
     37     -15.6934      1.00000
     38     -15.6856      1.00000
     39     -15.6777      1.00000
     40     -15.4092      1.00000
     41     -15.3117      1.00000
     42     -15.2960      1.00000
     43     -15.2801      1.00000
     44     -15.2739      1.00000
     45     -15.2543      1.00000
     46     -15.2497      1.00000
     47     -15.2385      1.00000
     48     -15.2124      1.00000
     49     -15.1809      1.00000
     50     -15.1777      1.00000
     51     -15.1630      1.00000
     52     -15.1618      1.00000
     53     -15.1578      1.00000
     54     -15.1471      1.00000
     55     -15.1416      1.00000
     56     -15.1403      1.00000
     57     -15.1390      1.00000
     58     -15.1350      1.00000
     59     -15.1163      1.00000
     60     -15.1052      1.00000
     61     -15.0996      1.00000
     62     -15.0950      1.00000
     63     -15.0751      1.00000
     64     -15.0159      1.00000
     65     -15.0075      1.00000
     66     -14.9253      1.00000
     67     -14.8959      1.00000
     68     -14.8714      1.00000
     69     -14.5860      1.00000
     70     -14.4437      1.00000
     71     -14.4405      1.00000
     72     -14.4312      1.00000
     73     -14.3773      1.00000
     74     -14.3461      1.00000
     75     -14.3439      1.00000
     76     -14.3176      1.00000
     77     -14.2696      1.00000
     78     -14.2636      1.00000
     79     -14.2564      1.00000
     80     -14.2296      1.00000
     81     -13.8390      1.00000
     82     -13.2826      1.00000
     83     -13.1849      1.00000
     84     -13.1721      1.00000
     85     -13.1569      1.00000
     86     -13.1556      1.00000
     87     -13.1188      1.00000
     88     -13.1151      1.00000
     89     -12.9952      1.00000
     90     -12.7777      1.00000
     91     -12.7752      1.00000
     92     -12.7617      1.00000
     93     -12.7372      1.00000
     94     -12.7356      1.00000
     95     -12.3367      1.00000
     96     -12.0672      1.00000
     97     -12.0636      1.00000
     98     -12.0404      1.00000
     99     -12.0387      1.00000
    100     -12.0369      1.00000
    101     -12.0343      1.00000
    102     -12.0017      1.00000
    103     -11.9808      1.00000
    104     -11.9669      1.00000
    105     -11.9503      1.00000
    106     -11.8951      1.00000
    107     -11.8766      1.00000
    108     -11.7093      1.00000
    109     -11.7004      1.00000
    110     -11.6966      1.00000
    111     -11.6889      1.00000
    112     -11.6774      1.00000
    113     -11.6716      1.00000
    114     -11.6609      1.00000
    115     -11.6608      1.00000
    116     -11.6603      1.00000
    117     -11.6472      1.00000
    118     -11.6375      1.00000
    119     -11.6233      1.00000
    120     -11.6226      1.00000
    121     -11.6147      1.00000
    122     -11.6133      1.00000
    123     -11.6066      1.00000
    124     -11.6041      1.00000
    125     -11.6001      1.00000
    126     -11.5937      1.00000
    127     -11.5932      1.00000
    128     -11.5910      1.00000
    129     -11.5901      1.00000
    130     -11.5885      1.00000
    131     -11.5810      1.00000
    132     -11.5658      1.00000
    133     -11.5621      1.00000
    134     -11.3989      1.00000
    135     -11.3834      1.00000
    136     -11.3473      1.00000
    137     -11.3245      1.00000
    138     -11.0425      1.00000
    139     -11.0005      1.00000
    140     -10.9325      1.00000
    141     -10.9293      1.00000
    142     -10.6869      1.00000
    143     -10.3801      1.00000
    144     -10.0778      1.00000
    145     -10.0727      1.00000
    146     -10.0519      1.00000
    147     -10.0290      1.00000
    148     -10.0155      1.00000
    149      -9.9827      1.00000
    150      -9.9621      1.00000
    151      -9.9375      1.00000
    152      -9.9350      1.00000
    153      -9.9111      1.00000
    154      -9.8472      1.00000
    155      -9.6510      1.00000
    156      -9.6077      1.00000
    157      -9.5707      1.00000
    158      -9.5659      1.00000
    159      -9.5586      1.00000
    160      -9.5182      1.00000
    161      -9.5091      1.00000
    162      -9.4990      1.00000
    163      -9.4966      1.00000
    164      -9.4438      1.00000
    165      -9.4333      1.00000
    166      -9.4281      1.00000
    167      -9.4188      1.00000
    168      -9.3706      1.00000
    169      -9.3684      1.00000
    170      -9.3531      1.00000
    171      -9.2926      1.00000
    172      -9.2903      1.00000
    173      -9.2739      1.00000
    174      -9.2511      1.00000
    175      -9.2415      1.00000
    176      -9.2301      1.00000
    177      -9.2122      1.00000
    178      -9.1617      1.00000
    179      -9.0225      1.00000
    180      -9.0199      1.00000
    181      -9.0113      1.00000
    182      -8.8710      1.00000
    183      -8.8704      1.00000
    184      -8.7871      1.00000
    185      -8.6084      1.00000
    186      -8.4318      1.00000
    187      -8.4107      1.00000
    188      -8.4084      1.00000
    189      -7.7813      1.00000
    190      -7.6761      1.00000
    191      -7.6687      1.00000
    192       0.2619      1.00000
    193       0.2632      1.00000
    194       0.2680      1.00000
    195       0.2693      1.00000
    196       0.2757      1.00000
    197       0.2866      1.00000
    198       1.1706      1.00000
    199       1.1895      1.00000
    200       1.1931      1.00000
    201       1.2027      1.00000
    202       1.2205      1.00000
    203       1.2505      1.00000
    204       1.2528      1.00000
    205       1.2564      1.00000
    206       1.2612      1.00000
    207       1.2624      1.00000
    208       1.2894      1.00000
    209       1.3237      1.00000
    210       1.3266      1.00000
    211       1.3319      1.00000
    212       1.3436      1.00000
    213       1.3458      1.00000
    214       1.3520      1.00000
    215       1.3590      1.00000
    216       1.3744      1.00000
    217       1.3753      1.00000
    218       1.3868      1.00000
    219       1.4038      1.00000
    220       1.4250      1.00000
    221       1.4597      1.00000
    222       1.4626      1.00000
    223       1.4676      1.00000
    224       1.5885      1.00000
    225       1.5935      1.00000
    226       1.6026      1.00000
    227       1.6309      1.00000
    228       1.6327      1.00000
    229       1.6386      1.00000
    230       1.6405      1.00000
    231       1.6459      1.00000
    232       1.6748      1.00000
    233       1.6784      1.00000
    234       1.6829      1.00000
    235       1.6854      1.00000
    236       1.6949      1.00000
    237       1.6961      1.00000
    238       1.7198      1.00000
    239       1.7223      1.00000
    240       1.7268      1.00000
    241       1.7288      1.00000
    242       1.7430      1.00000
    243       1.7463      1.00000
    244       1.7933      1.00000
    245       1.8150      1.00000
    246       1.8214      1.00000
    247       1.8616      1.00000
    248       1.8725      1.00000
    249       1.8988      1.00000
    250       1.9136      1.00000
    251       1.9814      1.00000
    252       1.9868      1.00000
    253       2.0114      1.00000
    254       2.0151      1.00000
    255       2.0299      1.00000
    256       2.0402      1.00000
    257       2.0973      1.00000
    258       2.1063      1.00000
    259       2.1312      1.00000
    260       2.1504      1.00000
    261       2.1881      1.00000
    262       2.1906      1.00000
    263       2.2430      1.00000
    264       2.2512      1.00000
    265       2.2545      1.00000
    266       2.4907      1.00000
    267       2.4995      1.00000
    268       2.5073      1.00000
    269       2.5121      1.00000
    270       2.5163      1.00000
    271       2.5204      1.00000
    272       2.5418      1.00000
    273       2.5505      1.00000
    274       2.5653      1.00000
    275       2.6674      1.00000
    276       2.6886      1.00000
    277       2.6980      1.00000
    278       2.8858      1.00000
    279       2.9641      1.00000
    280       2.9745      1.00000
    281       2.9811      1.00000
    282       3.0051      1.00000
    283       3.0179      1.00000
    284       3.0359      1.00000
    285       3.0458      1.00000
    286       3.0742      1.00000
    287       3.0869      1.00000
    288       3.1174      1.00000
    289       3.1336      1.00000
    290       3.1359      1.00000
    291       3.1637      1.00000
    292       3.1844      1.00000
    293       3.1946      1.00000
    294       3.2026      1.00000
    295       3.2190      1.00000
    296       3.2375      1.00000
    297       3.2409      1.00000
    298       3.2728      1.00000
    299       3.2784      1.00000
    300       3.2837      1.00000
    301       3.3029      1.00000
    302       3.3086      1.00000
    303       3.3102      1.00000
    304       3.3253      1.00000
    305       3.3297      1.00000
    306       3.3351      1.00000
    307       3.3401      1.00000
    308       3.3635      1.00000
    309       3.3658      1.00000
    310       3.3790      1.00000
    311       3.3824      1.00000
    312       3.3899      1.00000
    313       3.4457      1.00000
    314       3.4502      1.00000
    315       3.4609      1.00000
    316       3.4623      1.00000
    317       3.4730      1.00000
    318       3.5225      1.00000
    319       3.5240      1.00000
    320       3.5340      1.00000
    321       3.5538      1.00000
    322       3.5809      1.00000
    323       3.6039      1.00000
    324       3.6140      1.00000
    325       3.6245      1.00000
    326       3.6311      1.00000
    327       3.6713      1.00000
    328       3.7142      1.00000
    329       3.7230      1.00000
    330       3.7372      1.00000
    331       3.7502      1.00000
    332       3.7916      1.00000
    333       3.7943      1.00000
    334       3.8040      1.00000
    335       3.8420      1.00000
    336       3.8467      1.00000
    337       3.8509      1.00000
    338       3.8723      1.00000
    339       3.8763      1.00000
    340       3.8809      1.00000
    341       3.8842      1.00000
    342       3.9059      1.00000
    343       3.9075      1.00000
    344       3.9079      1.00000
    345       3.9111      1.00000
    346       3.9148      1.00000
    347       3.9367      1.00000
    348       3.9458      1.00000
    349       3.9483      1.00000
    350       3.9834      1.00000
    351       4.0006      1.00000
    352       4.0060      1.00000
    353       4.0160      1.00000
    354       4.0962      1.00000
    355       4.1053      1.00000
    356       4.1098      1.00000
    357       4.3193      1.00000
    358       4.3621      1.00000
    359       4.3938      1.00000
    360       4.4052      1.00000
    361       4.4062      1.00000
    362       4.4211      1.00000
    363       4.4419      1.00000
    364       4.4508      1.00000
    365       4.4637      1.00000
    366       4.4674      1.00000
    367       4.4697      1.00000
    368       4.4842      1.00000
    369       4.6439      1.00000
    370       4.6453      1.00000
    371       4.6524      1.00000
    372       4.7090      1.00000
    373       4.7269      1.00000
    374       4.7290      1.00000
    375       4.7299      1.00000
    376       4.7423      1.00000
    377       4.7631      1.00000
    378       4.7760      1.00000
    379       4.7808      1.00000
    380       4.7897      1.00000
    381       7.7077      1.00000
    382       8.4644      0.00000
    383       8.4670      0.00000
    384       8.4820      0.00000
    385       8.4940      0.00000
    386       8.5514      0.00000
    387       8.5647      0.00000
    388       8.5651      0.00000
    389       8.5707      0.00000
    390       8.5713      0.00000
    391       8.5876      0.00000
    392       8.6214      0.00000
    393       8.6299      0.00000
    394       8.6392      0.00000
    395       8.6427      0.00000
    396       8.6430      0.00000
    397       8.6488      0.00000
    398       8.6524      0.00000
    399       8.6533      0.00000
    400       8.6544      0.00000
    401       8.6558      0.00000
    402       8.6589      0.00000
    403       8.6744      0.00000
    404       8.6780      0.00000
    405       8.6805      0.00000
    406       8.6831      0.00000
    407       8.6962      0.00000
    408       8.7027      0.00000
    409       8.7122      0.00000
    410       8.7147      0.00000
    411       8.7379      0.00000
    412       8.7449      0.00000
    413       8.7559      0.00000
    414       8.7628      0.00000
    415       8.7692      0.00000
    416       8.7702      0.00000
    417       8.7713      0.00000
    418       8.7743      0.00000
    419       8.7763      0.00000
    420       8.7770      0.00000
    421       8.7806      0.00000
    422       8.7835      0.00000
    423       8.7846      0.00000
    424       8.7862      0.00000
    425       8.7884      0.00000
    426       8.7893      0.00000
    427       8.7916      0.00000
    428       8.7920      0.00000
    429       8.7952      0.00000
    430       8.8021      0.00000
    431       8.8083      0.00000
    432       8.8130      0.00000
    433       8.8201      0.00000
    434       8.8214      0.00000
    435       8.8245      0.00000
    436       8.8308      0.00000
    437       8.8388      0.00000
    438       8.8441      0.00000
    439       8.8549      0.00000
    440       8.8564      0.00000
    441       8.8655      0.00000
    442       8.8663      0.00000
    443       8.8732      0.00000
    444       8.8793      0.00000
    445       8.8804      0.00000
    446       8.8862      0.00000
    447       8.8865      0.00000
    448       8.8873      0.00000
    449       8.8959      0.00000
    450       8.9022      0.00000
    451       8.9038      0.00000
    452       8.9287      0.00000
    453       8.9363      0.00000
    454       8.9505      0.00000
    455       8.9516      0.00000
    456       8.9613      0.00000
    457       8.9633      0.00000
    458       8.9656      0.00000
    459       8.9717      0.00000
    460       8.9743      0.00000
    461       8.9776      0.00000
    462       8.9792      0.00000
    463       8.9816      0.00000
    464       8.9845      0.00000
 Fermi energy:         7.9387069376

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5293      1.00000
      2     -30.3870      1.00000
      3     -30.3863      1.00000
      4     -30.3785      1.00000
      5     -30.3753      1.00000
      6     -30.3720      1.00000
      7     -30.3421      1.00000
      8     -30.3172      1.00000
      9     -30.3132      1.00000
     10     -30.3116      1.00000
     11     -30.3098      1.00000
     12     -30.3013      1.00000
     13     -30.2990      1.00000
     14     -30.2854      1.00000
     15     -30.2815      1.00000
     16     -30.2773      1.00000
     17     -30.2708      1.00000
     18     -30.2631      1.00000
     19     -30.2622      1.00000
     20     -30.2581      1.00000
     21     -30.2519      1.00000
     22     -30.2260      1.00000
     23     -30.2191      1.00000
     24     -30.2111      1.00000
     25     -30.2067      1.00000
     26     -30.1914      1.00000
     27     -30.1888      1.00000
     28     -30.1853      1.00000
     29     -30.1782      1.00000
     30     -30.1648      1.00000
     31     -28.3549      1.00000
     32     -27.9265      1.00000
     33     -16.1036      1.00000
     34     -16.0432      1.00000
     35     -16.0385      1.00000
     36     -15.7732      1.00000
     37     -15.6934      1.00000
     38     -15.6857      1.00000
     39     -15.6777      1.00000
     40     -15.4092      1.00000
     41     -15.3117      1.00000
     42     -15.2960      1.00000
     43     -15.2801      1.00000
     44     -15.2740      1.00000
     45     -15.2541      1.00000
     46     -15.2499      1.00000
     47     -15.2385      1.00000
     48     -15.2124      1.00000
     49     -15.1809      1.00000
     50     -15.1776      1.00000
     51     -15.1631      1.00000
     52     -15.1618      1.00000
     53     -15.1578      1.00000
     54     -15.1471      1.00000
     55     -15.1417      1.00000
     56     -15.1403      1.00000
     57     -15.1391      1.00000
     58     -15.1350      1.00000
     59     -15.1163      1.00000
     60     -15.1052      1.00000
     61     -15.0994      1.00000
     62     -15.0950      1.00000
     63     -15.0751      1.00000
     64     -15.0159      1.00000
     65     -15.0074      1.00000
     66     -14.9248      1.00000
     67     -14.8964      1.00000
     68     -14.8714      1.00000
     69     -14.5860      1.00000
     70     -14.4437      1.00000
     71     -14.4405      1.00000
     72     -14.4312      1.00000
     73     -14.3773      1.00000
     74     -14.3461      1.00000
     75     -14.3439      1.00000
     76     -14.3176      1.00000
     77     -14.2689      1.00000
     78     -14.2636      1.00000
     79     -14.2571      1.00000
     80     -14.2294      1.00000
     81     -13.8392      1.00000
     82     -13.2826      1.00000
     83     -13.1849      1.00000
     84     -13.1721      1.00000
     85     -13.1567      1.00000
     86     -13.1558      1.00000
     87     -13.1188      1.00000
     88     -13.1151      1.00000
     89     -12.9952      1.00000
     90     -12.7777      1.00000
     91     -12.7748      1.00000
     92     -12.7621      1.00000
     93     -12.7372      1.00000
     94     -12.7356      1.00000
     95     -12.3367      1.00000
     96     -12.0673      1.00000
     97     -12.0636      1.00000
     98     -12.0405      1.00000
     99     -12.0392      1.00000
    100     -12.0360      1.00000
    101     -12.0345      1.00000
    102     -12.0016      1.00000
    103     -11.9809      1.00000
    104     -11.9669      1.00000
    105     -11.9502      1.00000
    106     -11.8951      1.00000
    107     -11.8766      1.00000
    108     -11.7093      1.00000
    109     -11.7004      1.00000
    110     -11.6966      1.00000
    111     -11.6888      1.00000
    112     -11.6773      1.00000
    113     -11.6716      1.00000
    114     -11.6614      1.00000
    115     -11.6605      1.00000
    116     -11.6603      1.00000
    117     -11.6472      1.00000
    118     -11.6375      1.00000
    119     -11.6233      1.00000
    120     -11.6226      1.00000
    121     -11.6146      1.00000
    122     -11.6133      1.00000
    123     -11.6064      1.00000
    124     -11.6041      1.00000
    125     -11.6000      1.00000
    126     -11.5936      1.00000
    127     -11.5931      1.00000
    128     -11.5910      1.00000
    129     -11.5906      1.00000
    130     -11.5883      1.00000
    131     -11.5810      1.00000
    132     -11.5659      1.00000
    133     -11.5620      1.00000
    134     -11.3988      1.00000
    135     -11.3836      1.00000
    136     -11.3478      1.00000
    137     -11.3241      1.00000
    138     -11.0423      1.00000
    139     -10.9996      1.00000
    140     -10.9335      1.00000
    141     -10.9288      1.00000
    142     -10.6865      1.00000
    143     -10.3807      1.00000
    144     -10.0779      1.00000
    145     -10.0726      1.00000
    146     -10.0518      1.00000
    147     -10.0289      1.00000
    148     -10.0159      1.00000
    149      -9.9829      1.00000
    150      -9.9628      1.00000
    151      -9.9367      1.00000
    152      -9.9357      1.00000
    153      -9.9101      1.00000
    154      -9.8475      1.00000
    155      -9.6500      1.00000
    156      -9.6078      1.00000
    157      -9.5709      1.00000
    158      -9.5659      1.00000
    159      -9.5582      1.00000
    160      -9.5180      1.00000
    161      -9.5093      1.00000
    162      -9.4988      1.00000
    163      -9.4965      1.00000
    164      -9.4442      1.00000
    165      -9.4339      1.00000
    166      -9.4281      1.00000
    167      -9.4183      1.00000
    168      -9.3706      1.00000
    169      -9.3683      1.00000
    170      -9.3531      1.00000
    171      -9.2942      1.00000
    172      -9.2890      1.00000
    173      -9.2741      1.00000
    174      -9.2521      1.00000
    175      -9.2415      1.00000
    176      -9.2290      1.00000
    177      -9.2126      1.00000
    178      -9.1617      1.00000
    179      -9.0229      1.00000
    180      -9.0178      1.00000
    181      -9.0130      1.00000
    182      -8.8736      1.00000
    183      -8.8693      1.00000
    184      -8.7853      1.00000
    185      -8.6092      1.00000
    186      -8.4317      1.00000
    187      -8.4112      1.00000
    188      -8.4077      1.00000
    189      -7.7814      1.00000
    190      -7.6761      1.00000
    191      -7.6686      1.00000
    192       0.2619      1.00000
    193       0.2631      1.00000
    194       0.2680      1.00000
    195       0.2693      1.00000
    196       0.2757      1.00000
    197       0.2866      1.00000
    198       1.1706      1.00000
    199       1.1899      1.00000
    200       1.1927      1.00000
    201       1.2028      1.00000
    202       1.2204      1.00000
    203       1.2506      1.00000
    204       1.2528      1.00000
    205       1.2564      1.00000
    206       1.2611      1.00000
    207       1.2624      1.00000
    208       1.2894      1.00000
    209       1.3236      1.00000
    210       1.3266      1.00000
    211       1.3319      1.00000
    212       1.3436      1.00000
    213       1.3457      1.00000
    214       1.3520      1.00000
    215       1.3590      1.00000
    216       1.3744      1.00000
    217       1.3753      1.00000
    218       1.3868      1.00000
    219       1.4037      1.00000
    220       1.4250      1.00000
    221       1.4597      1.00000
    222       1.4631      1.00000
    223       1.4671      1.00000
    224       1.5884      1.00000
    225       1.5935      1.00000
    226       1.6027      1.00000
    227       1.6307      1.00000
    228       1.6328      1.00000
    229       1.6384      1.00000
    230       1.6407      1.00000
    231       1.6459      1.00000
    232       1.6748      1.00000
    233       1.6783      1.00000
    234       1.6830      1.00000
    235       1.6855      1.00000
    236       1.6950      1.00000
    237       1.6961      1.00000
    238       1.7197      1.00000
    239       1.7224      1.00000
    240       1.7268      1.00000
    241       1.7287      1.00000
    242       1.7430      1.00000
    243       1.7463      1.00000
    244       1.7933      1.00000
    245       1.8150      1.00000
    246       1.8214      1.00000
    247       1.8616      1.00000
    248       1.8725      1.00000
    249       1.8988      1.00000
    250       1.9136      1.00000
    251       1.9814      1.00000
    252       1.9868      1.00000
    253       2.0114      1.00000
    254       2.0152      1.00000
    255       2.0298      1.00000
    256       2.0402      1.00000
    257       2.0972      1.00000
    258       2.1062      1.00000
    259       2.1312      1.00000
    260       2.1506      1.00000
    261       2.1882      1.00000
    262       2.1907      1.00000
    263       2.2427      1.00000
    264       2.2513      1.00000
    265       2.2545      1.00000
    266       2.4907      1.00000
    267       2.4995      1.00000
    268       2.5074      1.00000
    269       2.5120      1.00000
    270       2.5163      1.00000
    271       2.5205      1.00000
    272       2.5418      1.00000
    273       2.5505      1.00000
    274       2.5653      1.00000
    275       2.6674      1.00000
    276       2.6883      1.00000
    277       2.6983      1.00000
    278       2.8858      1.00000
    279       2.9641      1.00000
    280       2.9745      1.00000
    281       2.9812      1.00000
    282       3.0051      1.00000
    283       3.0179      1.00000
    284       3.0358      1.00000
    285       3.0458      1.00000
    286       3.0742      1.00000
    287       3.0869      1.00000
    288       3.1170      1.00000
    289       3.1341      1.00000
    290       3.1358      1.00000
    291       3.1636      1.00000
    292       3.1842      1.00000
    293       3.1947      1.00000
    294       3.2027      1.00000
    295       3.2189      1.00000
    296       3.2384      1.00000
    297       3.2400      1.00000
    298       3.2727      1.00000
    299       3.2784      1.00000
    300       3.2837      1.00000
    301       3.3030      1.00000
    302       3.3086      1.00000
    303       3.3104      1.00000
    304       3.3256      1.00000
    305       3.3294      1.00000
    306       3.3349      1.00000
    307       3.3403      1.00000
    308       3.3635      1.00000
    309       3.3657      1.00000
    310       3.3792      1.00000
    311       3.3823      1.00000
    312       3.3899      1.00000
    313       3.4457      1.00000
    314       3.4502      1.00000
    315       3.4609      1.00000
    316       3.4623      1.00000
    317       3.4730      1.00000
    318       3.5225      1.00000
    319       3.5241      1.00000
    320       3.5340      1.00000
    321       3.5538      1.00000
    322       3.5810      1.00000
    323       3.6045      1.00000
    324       3.6140      1.00000
    325       3.6239      1.00000
    326       3.6311      1.00000
    327       3.6712      1.00000
    328       3.7142      1.00000
    329       3.7241      1.00000
    330       3.7363      1.00000
    331       3.7502      1.00000
    332       3.7916      1.00000
    333       3.7943      1.00000
    334       3.8039      1.00000
    335       3.8417      1.00000
    336       3.8481      1.00000
    337       3.8498      1.00000
    338       3.8723      1.00000
    339       3.8764      1.00000
    340       3.8807      1.00000
    341       3.8842      1.00000
    342       3.9057      1.00000
    343       3.9075      1.00000
    344       3.9083      1.00000
    345       3.9112      1.00000
    346       3.9146      1.00000
    347       3.9367      1.00000
    348       3.9459      1.00000
    349       3.9483      1.00000
    350       3.9835      1.00000
    351       4.0006      1.00000
    352       4.0060      1.00000
    353       4.0160      1.00000
    354       4.0962      1.00000
    355       4.1050      1.00000
    356       4.1101      1.00000
    357       4.3193      1.00000
    358       4.3621      1.00000
    359       4.3938      1.00000
    360       4.4051      1.00000
    361       4.4064      1.00000
    362       4.4210      1.00000
    363       4.4418      1.00000
    364       4.4506      1.00000
    365       4.4637      1.00000
    366       4.4677      1.00000
    367       4.4697      1.00000
    368       4.4842      1.00000
    369       4.6440      1.00000
    370       4.6453      1.00000
    371       4.6523      1.00000
    372       4.7090      1.00000
    373       4.7275      1.00000
    374       4.7287      1.00000
    375       4.7297      1.00000
    376       4.7423      1.00000
    377       4.7629      1.00000
    378       4.7764      1.00000
    379       4.7804      1.00000
    380       4.7898      1.00000
    381       7.7074      1.00000
    382       8.4644      0.00000
    383       8.4670      0.00000
    384       8.4820      0.00000
    385       8.4940      0.00000
    386       8.5514      0.00000
    387       8.5648      0.00000
    388       8.5653      0.00000
    389       8.5705      0.00000
    390       8.5713      0.00000
    391       8.5875      0.00000
    392       8.6214      0.00000
    393       8.6299      0.00000
    394       8.6393      0.00000
    395       8.6426      0.00000
    396       8.6431      0.00000
    397       8.6488      0.00000
    398       8.6528      0.00000
    399       8.6531      0.00000
    400       8.6546      0.00000
    401       8.6550      0.00000
    402       8.6590      0.00000
    403       8.6750      0.00000
    404       8.6773      0.00000
    405       8.6805      0.00000
    406       8.6832      0.00000
    407       8.6960      0.00000
    408       8.7030      0.00000
    409       8.7119      0.00000
    410       8.7150      0.00000
    411       8.7379      0.00000
    412       8.7449      0.00000
    413       8.7561      0.00000
    414       8.7628      0.00000
    415       8.7691      0.00000
    416       8.7704      0.00000
    417       8.7714      0.00000
    418       8.7741      0.00000
    419       8.7762      0.00000
    420       8.7769      0.00000
    421       8.7807      0.00000
    422       8.7834      0.00000
    423       8.7847      0.00000
    424       8.7862      0.00000
    425       8.7883      0.00000
    426       8.7893      0.00000
    427       8.7917      0.00000
    428       8.7920      0.00000
    429       8.7952      0.00000
    430       8.8021      0.00000
    431       8.8083      0.00000
    432       8.8130      0.00000
    433       8.8197      0.00000
    434       8.8218      0.00000
    435       8.8245      0.00000
    436       8.8310      0.00000
    437       8.8390      0.00000
    438       8.8441      0.00000
    439       8.8550      0.00000
    440       8.8563      0.00000
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    450       8.9022      0.00000
    451       8.9038      0.00000
    452       8.9287      0.00000
    453       8.9364      0.00000
    454       8.9505      0.00000
    455       8.9515      0.00000
    456       8.9613      0.00000
    457       8.9633      0.00000
    458       8.9657      0.00000
    459       8.9717      0.00000
    460       8.9748      0.00000
    461       8.9774      0.00000
    462       8.9791      0.00000
    463       8.9815      0.00000
    464       8.9853      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
 21.749 -16.323  -0.009  -0.010   0.011   0.006   0.007  -0.008
-16.323   8.070   0.004   0.005  -0.006  -0.003  -0.004   0.004
 -0.009   0.004  10.583   0.004  -0.002  -5.312  -0.003   0.002
 -0.010   0.005   0.004  10.583  -0.001  -0.003  -5.313   0.002
  0.011  -0.006  -0.002  -0.001  10.584   0.002   0.002  -5.315
  0.006  -0.003  -5.312  -0.003   0.002  14.044   0.002  -0.002
  0.007  -0.004  -0.003  -5.313   0.002   0.002  14.045  -0.002
 -0.008   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002   0.000  -0.002   0.002  -0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -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
 21.745 -16.319  -0.009  -0.010   0.011   0.006   0.007  -0.008
-16.319   8.067   0.004   0.005  -0.006  -0.003  -0.004   0.004
 -0.009   0.004  10.580   0.003  -0.001  -5.310  -0.002   0.002
 -0.010   0.005   0.003  10.580  -0.001  -0.002  -5.311   0.002
  0.011  -0.006  -0.001  -0.001  10.579   0.002   0.002  -5.312
  0.006  -0.003  -5.310  -0.002   0.002  14.043   0.002  -0.002
  0.007  -0.004  -0.002  -5.311   0.002   0.002  14.043  -0.002
 -0.008   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.001   0.006   0.005  -0.000  -0.003  -0.003   0.000
 -0.000   0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.007  -0.008   0.010   0.002   0.003  -0.003  -0.009   0.025  -0.002  -0.008   0.006  -0.001   0.005  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.000   0.000   0.005  -0.003   0.002  -0.001  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060  -0.000  -0.000  -0.082   0.000  -0.001  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000  -0.000   2.061   0.000   0.000  -0.083  -0.007  -0.001  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.001   0.000  -0.000
 -0.000   0.003  -0.000  -0.082   0.000   0.000   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.004  -0.001   0.001   0.000  -0.000
  0.000  -0.009   0.005  -0.001  -0.007  -0.003   0.000   0.003   0.769  -0.005   0.003   0.032  -0.002   0.151  -0.001   0.001
  0.000   0.025  -0.003  -0.003  -0.001   0.002   0.002   0.000  -0.005   0.763  -0.006  -0.007   0.006  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.003  -0.006   0.265  -0.001  -0.002   0.000  -0.001   0.047
  0.000  -0.008  -0.001   0.006  -0.008   0.000  -0.003   0.004   0.032  -0.007  -0.001   0.770  -0.003   0.007  -0.001  -0.000
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.001   0.151  -0.001   0.000   0.007  -0.000   0.031  -0.000   0.000
  0.001   0.005   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.001   0.001  -0.000   0.031  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.001   0.047  -0.000  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.007  -0.001  -0.000   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.068   0.262   0.016  -0.007  -0.165  -0.014   0.004   0.044  -0.055   0.023  -0.005  -0.038   0.008  -0.011   0.004
  0.001  -0.010  -0.002  -0.003   0.024   0.002   0.004  -0.029  -0.092   0.103  -0.002  -0.081  -0.003  -0.019   0.021  -0.000
 -0.003  -0.009   0.186  -0.009   0.003  -0.123  -0.003   0.000   0.028  -0.003  -0.012  -0.005  -0.006   0.005   0.000  -0.002
 -0.001   0.065  -0.010  -0.318   0.003   0.015   0.204  -0.002   0.004   0.039  -0.025  -0.049   0.030   0.001   0.007  -0.004
 -0.000   0.041   0.003  -0.009   0.183   0.000   0.003  -0.124  -0.007  -0.004   0.033  -0.015   0.004  -0.001  -0.001   0.006
  0.006  -0.039   0.014   0.015  -0.008  -0.004  -0.005   0.002  -0.002  -0.031   0.006   0.011  -0.034  -0.001  -0.007   0.001
 -0.001  -0.043   0.006  -0.002  -0.233  -0.003  -0.000   0.158   0.011   0.002   0.007   0.011   0.024   0.002   0.000   0.001
 -0.005   0.077  -0.330  -0.021   0.010   0.188   0.015  -0.005  -0.051   0.062  -0.027   0.005   0.045  -0.009   0.012  -0.005
 -0.001   0.010   0.004   0.006  -0.033  -0.003  -0.005   0.032   0.102  -0.114   0.002   0.091   0.002   0.021  -0.023   0.000
  0.003   0.012  -0.237   0.009  -0.003   0.140   0.003  -0.000  -0.033   0.005   0.013   0.005   0.007  -0.006  -0.000   0.002
  0.002  -0.074   0.015   0.402  -0.005  -0.016  -0.233   0.002  -0.004  -0.046   0.029   0.057  -0.035  -0.001  -0.008   0.005
  0.001  -0.047  -0.002   0.011  -0.233  -0.000  -0.004   0.141   0.010   0.005  -0.036   0.017  -0.005   0.001   0.001  -0.006
 -0.006   0.042  -0.017  -0.017   0.009   0.005   0.005  -0.003   0.001   0.034  -0.007  -0.012   0.039   0.001   0.007  -0.001
  0.000   0.050  -0.008   0.001   0.297   0.003   0.000  -0.180  -0.013  -0.002  -0.009  -0.014  -0.026  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -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   0.001  -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   0.948   0.786   9.613
    2        2.032   5.847   0.948   0.786   9.612
    3        2.032   5.847   0.945   0.784   9.608
    4        2.031   5.846   0.942   0.780   9.599
    5        2.030   5.845   0.934   0.776   9.585
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.737   1.178   9.801
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.929   0.774   9.577
   12        2.030   5.844   0.930   0.774   9.577
   13        2.031   5.846   0.940   0.779   9.596
   14        2.032   5.847   0.947   0.786   9.612
   15        2.032   5.847   0.948   0.786   9.613
   16        2.031   5.845   0.938   0.779   9.593
   17        2.073   5.814   0.737   1.177   9.801
   18        2.031   5.845   0.939   0.779   9.594
   19        2.032   5.847   0.951   0.785   9.615
   20        2.042   5.840   1.024   0.813   9.719
   21        2.042   5.840   1.024   0.813   9.718
   22        2.032   5.847   0.952   0.785   9.617
   23        2.032   5.847   0.949   0.783   9.611
   24        2.031   5.844   0.939   0.781   9.595
   25        2.032   5.847   0.949   0.784   9.612
   26        2.032   5.847   0.946   0.785   9.610
   27        2.030   5.844   0.930   0.774   9.577
   28        2.030   5.844   0.930   0.774   9.577
   29        2.032   5.847   0.948   0.783   9.610
   30        2.031   5.844   0.939   0.780   9.593
   31        2.032   5.847   0.949   0.784   9.612
   32        2.031   5.846   0.941   0.780   9.597
   33        1.576   3.502   0.000   0.000   5.078
   34        1.577   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.086
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.080
   41        1.576   3.505   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.513   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.087
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   3.507   0.000   0.000   5.083
   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.506   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.072
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.507   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.579   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   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   3.508   0.000   0.000   5.086
   91        1.577   3.503   0.000   0.000   5.080
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.885  25.840 628.122



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.010   0.011
    3       -0.000  -0.000   0.001   0.010   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.883   0.892
   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  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.011  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.892
   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  -0.000
   21       -0.000  -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000   0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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   0.000   0.000   0.000   0.000
   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   0.000   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      0.0745: real time      0.0745
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     57.4348: real time     57.4672
    FORNL :  cpu time      0.6436: real time      0.6436
    STRESS:  cpu time      1.9449: real time      1.9466
    FORCOR:  cpu time      0.2719: real time      0.2719
    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  -18354.23427-18356.51263-18364.11551    15.63016     1.23716     2.90052
  Hartree  3586.54180  3585.12118  3584.90729    -1.80427     0.47704     1.22576
  E(xc)   -2770.20176 -2770.20497 -2770.22116     0.14237     0.00305     0.00629
  Local   -1465.87353 -1462.21694 -1453.75650   -11.84774    -1.66158    -4.07382
  n-local   724.68448   724.89665   724.85090    -1.68176    -0.12681    -0.16069
  augment  -572.52450  -572.52009  -572.91105    -1.59340    -0.00808    -0.00922
  Kinetic 15511.38711 15511.40118 15510.40482     1.60470     0.04333     0.10370
  Fock     -982.53249  -982.53108  -981.59548     1.75192    -0.05616    -0.08165
  -------------------------------------------------------------------------------------
  Total      37.41894    37.60540    37.73542     2.20198    -0.09204    -0.08910
  in kB      48.51073    48.75246    48.92101     2.85469    -0.11932    -0.11550
  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
 -----------------------------------------------------------------------------------------------
   -.103E+01 -.191E+02 -.172E+02   0.592E+00 0.194E+02 0.176E+02   0.335E+00 -.278E+00 -.312E+00   -.127E-03 -.151E-02 -.178E-02
   0.190E+02 0.106E+01 -.172E+02   -.193E+02 -.590E+00 0.177E+02   0.251E+00 -.362E+00 -.311E+00   -.645E-03 -.444E-03 -.150E-02
   0.189E+02 -.191E+02 -.149E+01   -.192E+02 0.195E+02 0.178E+01   0.235E+00 -.260E+00 -.219E+00   -.191E-03 -.129E-02 -.883E-03
   -.428E+01 -.498E+01 -.271E+01   0.429E+01 0.499E+01 0.293E+01   -.804E-02 -.934E-02 -.164E+00   0.725E-04 -.442E-03 -.292E-03
   -.383E+02 -.389E+02 -.415E+02   0.381E+02 0.387E+02 0.419E+02   0.146E+00 0.146E+00 -.348E+00   0.116E-02 -.111E-02 -.605E-03
   0.391E+02 0.394E+02 -.410E+02   -.389E+02 -.391E+02 0.415E+02   -.160E+00 -.177E+00 -.366E+00   0.170E-03 0.189E-02 -.567E-03
   0.475E+01 0.530E+01 -.309E+01   -.475E+01 -.527E+01 0.331E+01   0.187E-02 -.372E-01 -.162E+00   -.106E-02 0.818E-04 -.142E-02
   -.425E+02 -.428E+02 -.398E+02   0.421E+02 0.426E+02 0.388E+02   0.249E+00 0.169E+00 0.718E+00   -.174E-03 -.250E-02 -.419E-03
   0.115E+03 -.115E+03 -.115E+03   -.115E+03 0.115E+03 0.116E+03   -.205E+00 0.212E+00 0.309E+00   0.508E-03 -.758E-03 -.200E-03
   0.426E+02 0.427E+02 -.400E+02   -.424E+02 -.424E+02 0.390E+02   -.159E+00 -.266E+00 0.722E+00   -.423E-03 0.163E-02 -.591E-03
   0.374E+02 -.457E+02 0.389E+02   -.367E+02 0.454E+02 -.388E+02   -.545E+00 0.245E+00 -.768E-01   0.286E-03 -.159E-02 0.129E-02
   0.456E+02 -.375E+02 0.393E+02   -.453E+02 0.368E+02 -.392E+02   -.240E+00 0.545E+00 -.817E-01   -.552E-03 -.137E-02 0.108E-02
   0.550E+01 -.541E+01 0.739E+01   -.551E+01 0.543E+01 -.717E+01   0.116E-01 -.178E-01 -.172E+00   -.853E-03 -.513E-03 -.301E-03
   -.193E+02 0.156E+00 -.175E+02   0.196E+02 -.572E+00 0.179E+02   -.253E+00 0.307E+00 -.306E+00   -.612E-03 0.254E-02 -.111E-02
   0.557E+00 0.195E+02 -.174E+02   -.137E+00 -.198E+02 0.178E+02   -.323E+00 0.253E+00 -.302E+00   -.750E-04 0.685E-03 0.503E-03
   -.429E+02 -.419E+02 -.396E+02   0.427E+02 0.417E+02 0.387E+02   0.168E+00 0.208E+00 0.709E+00   0.219E-03 0.244E-04 -.167E-03
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.115E+03   0.216E+00 -.198E+00 0.308E+00   0.397E-03 0.207E-02 -.375E-03
   0.419E+02 0.435E+02 -.392E+02   -.416E+02 -.433E+02 0.383E+02   -.224E+00 -.177E+00 0.699E+00   -.621E-03 -.588E-03 -.718E-03
   -.118E+02 -.122E+02 -.274E+00   0.118E+02 0.121E+02 -.256E+00   0.509E-01 0.319E-01 0.407E+00   0.552E-05 -.863E-03 0.804E-03
   -.118E+03 -.118E+03 0.113E+03   0.116E+03 0.117E+03 -.111E+03   0.108E+01 0.108E+01 -.836E+00   -.105E-03 -.837E-03 0.185E-02
   0.118E+03 0.118E+03 0.113E+03   -.116E+03 -.117E+03 -.112E+03   -.107E+01 -.106E+01 -.828E+00   0.807E-03 0.739E-03 0.610E-03
   0.116E+02 0.119E+02 -.132E+00   -.116E+02 -.118E+02 -.388E+00   -.511E-01 -.489E-01 0.398E+00   -.152E-02 0.780E-03 0.671E-03
   -.250E+01 -.127E+02 0.140E+02   0.290E+01 0.126E+02 -.139E+02   -.308E+00 0.406E-01 -.130E+00   0.100E-02 -.176E-03 0.748E-03
   0.415E+02 -.412E+02 0.471E+02   -.407E+02 0.405E+02 -.462E+02   -.579E+00 0.562E+00 -.732E+00   -.440E-03 -.171E-02 0.239E-03
   0.126E+02 0.307E+01 0.141E+02   -.125E+02 -.347E+01 -.139E+02   -.721E-01 0.303E+00 -.134E+00   -.949E-03 0.177E-02 0.483E-03
   -.189E+02 0.198E+02 -.210E+01   0.192E+02 -.201E+02 0.236E+01   -.233E+00 0.206E+00 -.193E+00   0.675E-03 0.386E-03 -.118E-02
   -.456E+02 0.382E+02 0.393E+02   0.453E+02 -.374E+02 -.392E+02   0.239E+00 -.574E+00 -.824E-01   0.590E-03 0.134E-02 0.336E-03
   -.372E+02 0.458E+02 0.386E+02   0.365E+02 -.455E+02 -.386E+02   0.540E+00 -.247E+00 -.597E-01   0.743E-03 -.447E-03 -.380E-03
   -.132E+02 -.218E+01 0.140E+02   0.131E+02 0.261E+01 -.138E+02   0.803E-01 -.336E+00 -.136E+00   0.216E-03 -.111E-02 -.392E-03
   -.410E+02 0.419E+02 0.468E+02   0.403E+02 -.412E+02 -.459E+02   0.569E+00 -.608E+00 -.722E+00   -.411E-04 0.110E-02 0.115E-02
   0.256E+01 0.129E+02 0.140E+02   -.296E+01 -.128E+02 -.138E+02   0.306E+00 -.779E-01 -.139E+00   0.867E-03 0.369E-03 0.791E-03
   -.532E+01 0.624E+01 0.693E+01   0.534E+01 -.623E+01 -.674E+01   -.186E-01 -.184E-01 -.148E+00   -.363E-03 0.401E-03 0.837E-03
   -.251E+00 -.585E+00 0.368E+01   0.289E+00 0.656E+00 -.386E+01   -.376E-01 -.839E-01 0.158E+00   -.294E-03 -.764E-03 -.966E-04
   -.397E+02 0.401E+02 0.895E+01   0.404E+02 -.409E+02 -.922E+01   -.648E+00 0.665E+00 0.222E+00   0.100E-02 0.632E-03 0.148E-03
   -.279E+02 -.105E+02 0.268E+02   0.278E+02 0.113E+02 -.269E+02   0.541E-01 -.747E+00 0.938E-01   0.128E-02 -.990E-03 0.928E-04
   0.268E+02 0.277E+02 0.148E+02   -.267E+02 -.277E+02 -.161E+02   -.745E-01 -.900E-02 0.107E+01   -.139E-02 -.655E-03 0.359E-03
   -.452E-01 -.608E+00 0.599E+01   0.651E-01 0.687E+00 -.657E+01   -.221E-01 -.883E-01 0.494E+00   -.961E-03 -.206E-03 -.416E-03
   -.266E+02 -.273E+02 0.139E+02   0.266E+02 0.272E+02 -.150E+02   0.899E-01 0.590E-01 0.975E+00   0.153E-02 -.818E-03 0.708E-03
   0.282E+02 0.112E+02 0.275E+02   -.282E+02 -.121E+02 -.277E+02   -.846E-02 0.793E+00 0.152E+00   -.142E-03 0.278E-03 0.184E-03
   0.136E+01 0.757E+01 0.802E+01   -.179E+01 -.754E+01 -.816E+01   0.370E+00 -.309E-01 0.122E+00   0.599E-04 0.212E-02 0.165E-02
   -.755E+01 -.152E+01 0.782E+01   0.751E+01 0.197E+01 -.792E+01   0.313E-01 -.407E+00 0.944E-01   0.344E-03 -.766E-03 0.375E-03
   -.930E-01 -.631E-01 -.232E+01   0.100E+00 0.782E-01 0.258E+01   -.499E-02 -.394E-01 -.232E+00   0.646E-03 0.355E-02 -.462E-03
   -.816E+01 0.806E+01 -.724E+01   0.812E+01 -.799E+01 0.797E+01   0.381E-01 -.499E-01 -.633E+00   0.279E-03 0.171E-02 0.590E-04
   -.409E+02 -.528E+01 -.394E+02   0.418E+02 0.526E+01 0.401E+02   -.744E+00 0.206E-01 -.556E+00   0.201E-03 0.144E-02 -.100E-03
   0.174E+00 -.327E+00 0.321E+01   -.172E+00 0.344E+00 -.336E+01   -.792E-03 -.263E-01 0.118E+00   0.119E-03 -.166E-02 0.349E-03
   0.396E+02 -.398E+02 0.929E+01   -.403E+02 0.406E+02 -.959E+01   0.661E+00 -.644E+00 0.252E+00   -.110E-02 -.241E-02 0.105E-02
   0.108E+02 0.282E+02 0.271E+02   -.116E+02 -.281E+02 -.273E+02   0.739E+00 -.334E-01 0.118E+00   0.740E-03 -.426E-03 0.110E-02
   0.757E+01 0.157E+01 0.773E+01   -.757E+01 -.207E+01 -.784E+01   0.416E-02 0.435E+00 0.943E-01   -.124E-02 0.129E-02 0.207E-03
   -.143E+01 -.749E+01 0.785E+01   0.186E+01 0.747E+01 -.796E+01   -.387E+00 0.876E-02 0.108E+00   -.118E-02 0.827E-03 0.353E-03
   0.219E+00 -.603E+00 -.549E+01   -.223E+00 0.664E+00 0.680E+01   -.333E-02 -.698E-01 -.114E+01   -.108E-03 -.962E-03 0.244E-03
   0.731E+01 0.699E+01 0.114E+01   -.728E+01 -.692E+01 -.144E+01   -.150E-01 -.714E-01 0.263E+00   -.712E-03 0.135E-02 -.863E-03
   0.322E+00 -.251E+00 0.748E+00   -.339E+00 0.262E+00 -.832E+00   0.114E-01 -.363E-01 0.731E-01   0.535E-03 0.334E-02 -.735E-03
   -.684E+01 -.767E+01 0.800E+00   0.675E+01 0.764E+01 -.106E+01   0.810E-01 0.161E-01 0.222E+00   0.133E-03 -.108E-02 0.165E-04
   0.405E+02 0.543E+01 -.390E+02   -.414E+02 -.539E+01 0.395E+02   0.717E+00 -.505E-01 -.484E+00   -.614E-04 0.249E-02 -.236E-02
   -.647E+01 0.726E+01 -.701E+01   0.701E+01 -.716E+01 0.684E+01   -.472E+00 -.947E-01 0.153E+00   0.369E-03 0.152E-02 -.613E-03
   -.788E+01 0.668E+01 -.728E+01   0.785E+01 -.724E+01 0.713E+01   0.330E-01 0.472E+00 0.127E+00   0.347E-03 0.384E-04 -.978E-03
   -.102E+02 -.282E+02 0.267E+02   0.110E+02 0.282E+02 -.268E+02   -.704E+00 0.230E-01 0.814E-01   0.821E-03 -.153E-02 0.476E-03
   0.138E+00 -.281E+00 -.238E+01   -.144E+00 0.327E+00 0.266E+01   0.214E-02 -.604E-01 -.253E+00   0.101E-02 -.165E-02 -.164E-04
   0.831E+01 -.821E+01 -.719E+01   -.833E+01 0.820E+01 0.792E+01   0.138E-01 -.518E-02 -.632E+00   -.346E-04 -.145E-02 -.556E-03
   0.531E+01 0.409E+02 -.391E+02   -.526E+01 -.418E+02 0.397E+02   -.580E-01 0.735E+00 -.500E+00   -.925E-03 -.146E-04 -.175E-03
   0.726E+01 -.678E+01 -.661E+01   -.721E+01 0.735E+01 0.642E+01   -.396E-01 -.518E+00 0.174E+00   -.338E-03 -.777E-03 -.503E-03
   0.644E+01 -.802E+01 -.703E+01   -.695E+01 0.803E+01 0.687E+01   0.440E+00 -.201E-01 0.142E+00   -.366E-03 -.483E-03 -.820E-03
   -.569E+01 -.409E+02 -.393E+02   0.572E+01 0.418E+02 0.399E+02   -.185E-01 -.722E+00 -.519E+00   -.986E-03 -.869E-03 -.122E-02
   0.151E+02 -.155E+02 -.168E+02   -.144E+02 0.149E+02 0.162E+02   -.605E+00 0.571E+00 0.493E+00   0.476E-03 -.596E-03 -.160E-02
   0.574E-01 -.573E+00 -.176E+02   -.783E-01 0.638E+00 0.176E+02   0.157E-01 -.760E-01 -.225E-01   0.250E-04 0.197E-03 -.631E-03
   0.254E+01 -.184E+02 0.181E+01   -.248E+01 0.186E+02 -.182E+01   -.577E-01 -.223E+00 0.141E-01   -.550E-03 -.627E-03 0.464E-03
   -.185E+02 -.189E+02 -.136E+02   0.186E+02 0.190E+02 0.132E+02   -.784E-01 -.788E-01 0.359E+00   0.577E-03 -.123E-02 -.793E-03
   0.678E+00 0.417E+00 -.883E+02   -.727E+00 -.450E+00 0.895E+02   0.362E-01 0.207E-01 -.106E+01   -.109E-03 0.250E-03 0.872E-03
   0.186E+02 0.181E+02 -.146E+02   -.187E+02 -.181E+02 0.143E+02   0.110E+00 0.343E-01 0.290E+00   -.107E-02 0.179E-02 -.520E-03
   0.228E+00 -.585E+00 -.246E+01   -.233E+00 0.647E+00 0.241E+01   -.300E-02 -.756E-01 0.422E-01   -.411E-03 0.112E-02 -.448E-03
   -.195E+02 -.793E+02 0.201E+02   0.207E+02 0.793E+02 -.212E+02   -.103E+01 -.328E-01 0.959E+00   0.116E-02 -.231E-02 0.117E-02
   0.796E+02 0.202E+02 0.195E+02   -.796E+02 -.214E+02 -.205E+02   0.304E-01 0.108E+01 0.908E+00   -.376E-03 -.885E-03 0.141E-02
   -.214E+01 0.172E+02 0.193E+01   0.201E+01 -.173E+02 -.194E+01   0.112E+00 0.560E-01 0.927E-02   -.672E-03 0.727E-03 -.114E-02
   0.127E+02 -.124E+02 0.169E+02   -.121E+02 0.118E+02 -.168E+02   -.453E+00 0.487E+00 -.544E-02   -.558E-03 -.153E-02 0.621E-03
   0.608E-01 -.360E+00 0.174E+02   -.674E-01 0.408E+00 -.177E+02   -.233E-04 -.613E-01 0.250E+00   -.671E-03 0.507E-03 0.627E-03
   0.836E+00 0.775E-01 -.254E+01   -.861E+00 -.396E+00 0.282E+01   0.168E-01 0.256E+00 -.249E+00   -.159E-03 0.127E-02 -.104E-02
   -.151E+02 0.158E+02 -.161E+02   0.144E+02 -.151E+02 0.155E+02   0.624E+00 -.581E+00 0.540E+00   -.531E-03 0.214E-02 -.862E-03
   0.361E+00 0.117E+00 -.175E+02   -.375E+00 -.150E+00 0.175E+02   0.115E-01 0.122E-01 -.663E-02   -.107E-02 -.149E-02 0.755E-03
   -.792E+02 -.195E+02 0.196E+02   0.793E+02 0.206E+02 -.207E+02   -.292E-01 -.104E+01 0.926E+00   0.132E-02 0.139E-03 0.481E-03
   0.199E+02 0.797E+02 0.199E+02   -.211E+02 -.798E+02 -.210E+02   0.106E+01 0.267E-01 0.948E+00   0.239E-03 -.694E-03 0.525E-03
   0.176E+02 -.222E+01 0.153E+01   -.178E+02 0.207E+01 -.152E+01   0.155E+00 0.123E+00 -.142E-01   -.959E-03 -.204E-02 0.120E-02
   -.148E+01 -.188E+01 -.998E+00   -.108E+00 0.296E+00 0.275E+01   0.139E+01 0.138E+01 -.153E+01   0.796E-03 -.835E-03 0.444E-03
   -.164E+00 0.100E+00 0.728E+02   0.172E+00 -.966E-01 -.719E+02   -.118E-01 -.859E-02 -.785E+00   0.151E-02 -.202E-02 0.819E-03
   0.122E+01 0.198E+01 -.134E+01   0.417E+00 -.429E+00 0.313E+01   -.143E+01 -.136E+01 -.156E+01   -.131E-02 0.981E-03 0.587E-03
   0.503E-01 -.466E+00 -.430E+01   -.294E-01 0.494E+00 0.500E+01   -.224E-01 -.437E-01 -.605E+00   -.129E-02 0.152E-02 0.273E-03
   -.225E+01 -.189E+02 -.180E+01   0.238E+01 0.191E+02 0.179E+01   -.118E+00 -.208E+00 0.853E-02   0.307E-04 -.134E-02 -.478E-03
   0.180E+02 0.207E+01 -.212E+01   -.182E+02 -.216E+01 0.214E+01   0.138E+00 0.650E-01 -.200E-01   0.737E-03 0.523E-03 0.457E-04
   -.119E+01 -.698E+00 -.262E+01   0.125E+01 0.107E+01 0.290E+01   -.581E-01 -.342E+00 -.241E+00   -.208E-03 0.489E-02 0.553E-03
   -.178E+02 0.224E+01 0.228E+01   0.180E+02 -.216E+01 -.235E+01   -.134E+00 -.906E-01 0.596E-01   0.666E-03 -.540E-04 -.135E-02
   -.132E+02 0.129E+02 0.170E+02   0.127E+02 -.123E+02 -.170E+02   0.425E+00 -.463E+00 0.213E-01   0.792E-03 -.203E-04 0.125E-02
   -.374E+00 -.250E+00 0.178E+02   0.425E+00 0.269E+00 -.181E+02   -.454E-01 -.306E-01 0.285E+00   0.135E-02 -.194E-02 0.578E-03
   -.183E+02 -.245E+01 -.196E+01   0.185E+02 0.262E+01 0.197E+01   -.159E+00 -.159E+00 -.594E-02   0.158E-03 0.211E-03 -.637E-03
   0.233E+01 0.182E+02 -.198E+01   -.244E+01 -.183E+02 0.198E+01   0.993E-01 0.120E+00 -.450E-02   0.986E-03 0.423E-03 0.113E-02
   -.936E+00 -.142E+01 -.260E+01   0.132E+01 0.150E+01 0.288E+01   -.330E+00 -.803E-01 -.254E+00   -.181E-03 -.783E-03 -.404E-04
   0.293E+00 0.685E+00 -.219E+01   -.624E+00 -.687E+00 0.242E+01   0.291E+00 -.180E-01 -.202E+00   0.607E-03 -.877E-03 -.268E-03
 -----------------------------------------------------------------------------------------------
   -.515E-01 0.117E+01 0.496E+01   -.533E-12 0.448E-12 -.580E-12   0.322E-01 -.176E+01 -.279E+01   -.127E-03 -.942E-03 -.460E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36538      0.03151     -0.01282         0.003621      0.004476      0.001262
      8.06060      2.72476     -0.01305         0.001048     -0.000094      0.005001
      8.05997      0.03075      2.67867         0.006647      0.004879     -0.003218
      0.00642      0.03196      0.00159        -0.001029      0.004718      0.004681
      2.68612      2.71316     -0.01946         0.001784      0.004237      0.002408
      5.37835      5.40587     -0.01804         0.002276     -0.004562      0.003486
      8.05683      8.08307      0.00239         0.002565     -0.007970      0.003294
      2.68436      0.03891      2.66499        -0.005516      0.002580      0.003071
      5.43093      2.66360      2.59223         0.004120      0.003145     -0.003402
      8.05455      5.40693      2.66588         0.005668     -0.001862     -0.000230
      5.37400      0.04713      5.35517         0.000104      0.004707     -0.003519
      8.04928      2.71953      5.35557         0.008066      0.005781     -0.005846
      8.05075      0.04157      8.04605         0.005807     -0.000049     -0.001707
      0.00432      5.39193     -0.01245        -0.005733     -0.006432      0.002647
      2.69838      8.08804     -0.01249        -0.003471     -0.000868      0.005054
      0.01093      2.70983      2.66480        -0.005813      0.004995      0.002034
      2.63443      5.46072      2.59242        -0.002369     -0.001980      0.003666
      5.38019      8.08428      2.66622         0.006180     -0.002898     -0.005652
     -0.01184      0.01458      5.35408        -0.000081      0.003133     -0.002734
      2.58845      2.61603      5.43219        -0.011378      0.003584      0.002331
      5.47849      5.50984      5.43406         0.004299      0.001028     -0.000921
      8.07689      8.10635      5.35469         0.007415     -0.007317     -0.000680
      2.69116      0.01485      8.05937        -0.005706      0.007868      0.001054
      5.37976      2.71437      8.02103        -0.001442      0.002457      0.002915
      8.07686      5.40170      8.06006         0.005216     -0.003029     -0.004121
      0.00379      8.08739      2.67893         0.000621     -0.007727      0.005942
      0.01671      5.40120      5.35496        -0.006644     -0.000953     -0.001174
      2.69079      8.07803      5.35613        -0.010801     -0.002027     -0.003209
     -0.01176      2.71755      8.05871         0.000603      0.001922     -0.003543
      2.68542      5.40700      8.02113        -0.008699     -0.004199      0.000288
      5.37306      8.10563      8.06016         0.002694     -0.001148      0.000900
      0.01296      8.07749      8.04632        -0.005000     -0.005492     -0.003503
      9.39850      4.05252      4.02126        -0.000557     -0.003013     -0.000514
      1.30197      6.79417      4.04820         0.002246      0.001695     -0.001639
      1.32935      4.03144      6.72981        -0.001172      0.001224      0.002096
      6.75789      6.79114      4.03448        -0.004101      0.006789      0.002926
      9.39821      9.41890      4.02163        -0.001131      0.000867     -0.003027
      1.31159      1.33610      4.03333        -0.002751     -0.004221     -0.000463
      6.73770      4.09516      6.73339        -0.005657      0.000767     -0.000319
      9.42228      6.73830      6.69914         0.000297      0.000615     -0.000752
      1.34998      9.39893      6.70161         0.000340     -0.002129     -0.000492
      9.39719      4.05687      9.38271         0.007103     -0.006874      0.000385
      1.35845      6.72989      9.35172        -0.001867      0.011039      0.001438
      1.28478      4.02116      1.27597         0.001965      0.001280     -0.005226
      4.03253      9.42637      4.02105         0.004086      0.002592     -0.001422
      6.76528      1.33295      4.04641        -0.002427     -0.001132     -0.002702
      4.05898      6.76574      6.73417         0.003356      0.006352     -0.001680
      6.71157      9.45783      6.69850        -0.002512      0.002400     -0.002565
      9.37233      1.37821      6.69826        -0.001415     -0.002659      0.004266
      4.03111      4.05467      9.26655        -0.002396      0.001535     -0.000689
      6.71993      6.74537      9.39277         0.002071      0.001725      0.004626
      9.39659      9.42217      9.38427         0.001918     -0.006931      0.002804
      1.34525      1.36730      9.39167        -0.001927     -0.001081      0.002427
      6.78211      4.09790      1.27708        -0.004069      0.002270     -0.005455
      9.38042      6.73265      1.33923         0.002564      0.005205     -0.002718
      1.35158      9.44554      1.33926         0.002019     -0.001214     -0.002313
      4.00531      1.35591      6.73166         0.001732      0.001141     -0.001164
      4.03159      9.42205      9.38368         0.002312     -0.004878     -0.002616
      6.70682      1.38437      9.35001        -0.004418     -0.003861      0.005496
      4.07272      6.81172      1.27689        -0.002747      0.004978     -0.002265
      6.71155      9.40423      1.33870         0.002053     -0.003049     -0.001560
      9.41484      1.37420      1.33804         0.000658     -0.005160     -0.000289
      3.99132      1.31357      1.27594        -0.000278      0.000475     -0.000436
      6.75554      1.33231      1.28367        -0.001737      0.000822      0.001293
      9.39883      4.05249      1.34373         0.002651      0.001026     -0.004041
      9.39975      1.37371      4.01926         0.000362     -0.002174      0.004421
      1.34677      1.37472      1.34782         0.001795     -0.001698     -0.000075
      4.03322      4.06275      1.28637        -0.002317      0.001729     -0.001064
      6.71556      6.73907      1.34909        -0.002097      0.002469      0.003379
      9.39736      9.41838      1.33658        -0.002762     -0.000526     -0.002840
      3.98063      1.49264      4.05633         0.003030     -0.001102      0.004110
      6.60197      4.11890      4.05689        -0.005866      0.003675     -0.000554
      9.39832      6.73113      4.02081         0.003713      0.001650     -0.000065
      6.69256      1.40766      6.68964        -0.005079     -0.006712     -0.001285
      9.39978      4.05771      6.70062        -0.002390     -0.002929      0.000113
      9.39462      1.37209      9.38403         0.000685     -0.009890     -0.002067
      1.30650      6.78788      1.28566         0.002091      0.002359     -0.004759
      4.03305      9.42806      1.34362        -0.000148     -0.004110      0.000667
      1.46307      4.00784      4.05308         0.002582     -0.002724      0.001654
      4.08674      6.63242      4.05709         0.004149      0.004652      0.007124
      6.71024      9.43087      4.01937        -0.000192      0.002870      0.001461
      1.31747      1.34224      6.72184         0.000082      0.001046     -0.002413
      4.03310      4.06224      6.40958         0.002168      0.003659     -0.001268
      6.74871      6.78409      6.72424        -0.006260      0.000133      0.002305
      9.39825      9.42351      6.70427        -0.001984     -0.000682     -0.001458
      4.03484      1.37549      9.36853         0.002463      0.003566     -0.000591
      6.71112      4.05628      9.36990         0.000021      0.000061      0.000484
      9.40271      6.74080      9.38534         0.000099     -0.007298      0.003240
      1.35326      9.42625      4.02087         0.006727     -0.000705     -0.001519
      1.37023      6.71885      6.69040         0.002263     -0.001941      0.001459
      4.03159      9.42598      6.70038         0.004873     -0.000705     -0.000267
      1.35131      4.05772      9.36779        -0.000429      0.001638      0.001007
      4.03104      6.73576      9.37002         0.001674      0.005478      0.000383
      6.71586      9.42737      9.38465        -0.000649      0.000231     -0.003478
      1.34675      9.41668      9.38555         0.000136     -0.001515      0.001912
 -----------------------------------------------------------------------------------
    total drift:                                0.010180     -0.741648      0.038359


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.26013387 eV

  energy  without entropy=    -1021.26013387  energy(sigma->0) =    -1021.26013387

 d Force = 0.9477738E-04[-0.234E-04, 0.213E-03]  d Energy = 0.9560378E-04-0.826E-06
 d Force = 0.2349809E+00[ 0.232E+00, 0.238E+00]  d Ewald  = 0.2349803E+00 0.619E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9682: real time      3.9702


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000096  1 .order   -0.000095   -0.000213    0.000023
  (g-gl).g = 0.136E-03      g.g   = 0.151E-03  gl.gl    = 0.184E-03
 g(Force)  = 0.151E-03   g(Stress)= 0.000E+00 ortho     = 0.103E-04
 gamma     =   0.73879
 trial     =   1.34445
 opt step  =   1.21154  (harmonic =   1.21154) maximal distance =0.00088429
 next E    = -1021.260134   (d E  =  -0.00010)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0682
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64496.44 KBytes
  max/ min on nodes  :       4801.06       3671.38

    ORTHCH:  cpu time      0.2111: real time      0.2119
     LOOP+:  cpu time    288.3074: real time    288.6289


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2671: real time      0.2672
    SETDIJ:  cpu time      3.7164: real time      3.7185
     EDDAV:  cpu time     25.8640: real time     25.8806
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.9269: real time     29.9461

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2282436E-04  (-0.1490119E-03)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2529962 magnetization       0.0002011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.43865931
  -Hartree energ DENC   =    -10756.59416041
  -exchange      EXHF   =      2069.63920155
  -V(xc)+E(xc)   XCENC  =      1528.30550585
  PAW double counting   =     61011.28533408   -60403.40045725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16983306
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26011054 eV

  energy without entropy =    -1021.26011054  energy(sigma->0) =    -1021.26011054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.6982: real time      3.7002
     EDDAV:  cpu time     27.2198: real time     27.2392
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0760: real time      0.0760
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2915: real time     31.3130

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.2341282E-04  (-0.1066352E-04)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2529807 magnetization       0.0001962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.43865931
  -Hartree energ DENC   =    -10756.59313672
  -exchange      EXHF   =      2069.63923378
  -V(xc)+E(xc)   XCENC  =      1528.30551893
  PAW double counting   =     61011.29569520   -60403.41078085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17096299
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26013396 eV

  energy without entropy =    -1021.26013396  energy(sigma->0) =    -1021.26013396
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2948
    SETDIJ:  cpu time      3.6980: real time      3.7000
     EDDAV:  cpu time     26.4697: real time     26.4893
       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     30.5262: real time     30.5635

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.1732658E-05  (-0.8850873E-06)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2529911 magnetization       0.0001996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.43865931
  -Hartree energ DENC   =    -10756.59383829
  -exchange      EXHF   =      2069.63930761
  -V(xc)+E(xc)   XCENC  =      1528.30552727
  PAW double counting   =     61011.30147012   -60403.41654364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17035745
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26013569 eV

  energy without entropy =    -1021.26013569  energy(sigma->0) =    -1021.26013569
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2947
    SETDIJ:  cpu time      3.7265: real time      3.7279
     EDDAV:  cpu time     25.2142: real time     25.2326
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.2226: real time     29.2564

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1901572E-07  (-0.1247897E-06)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2529911 magnetization       0.0001996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.43865931
  -Hartree energ DENC   =    -10756.59473549
  -exchange      EXHF   =      2069.63940418
  -V(xc)+E(xc)   XCENC  =      1528.30555303
  PAW double counting   =     61011.30431786   -60403.41936161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16961237
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26013571 eV

  energy without entropy =    -1021.26013571  energy(sigma->0) =    -1021.26013571
  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 -73.5955       2 -73.5949       3 -73.6172       4 -73.6576       5 -73.6570
       6 -73.6477       7 -73.6622       8 -73.6485       9 -69.8335      10 -73.6466
      11 -73.7374      12 -73.7360      13 -73.6846      14 -73.5965      15 -73.5958
      16 -73.6476      17 -69.8339      18 -73.6448      19 -73.6598      20 -73.5238
      21 -73.5266      22 -73.6556      23 -73.6767      24 -73.7033      25 -73.6739
      26 -73.6130      27 -73.7339      28 -73.7363      29 -73.6779      30 -73.7074
      31 -73.6761      32 -73.6793      33 -61.2864      34 -61.1742      35 -61.3248
      36 -61.3048      37 -61.3791      38 -61.3054      39 -61.3247      40 -61.2498
      41 -61.2563      42 -61.3701      43 -61.2153      44 -61.1384      45 -61.2851
      46 -61.1732      47 -61.3286      48 -61.2538      49 -61.2556      50 -61.2992
      51 -61.2690      52 -61.2186      53 -61.2672      54 -61.1375      55 -61.2231
      56 -61.2216      57 -61.3245      58 -61.3779      59 -61.2175      60 -61.1383
      61 -61.2261      62 -61.2218      63 -61.1410      64 -61.2834      65 -61.1763
      66 -61.2111      67 -61.2402      68 -61.0199      69 -61.2346      70 -61.2817
      71 -61.1517      72 -61.1505      73 -61.2101      74 -61.3322      75 -61.2514
      76 -61.2982      77 -61.2860      78 -61.1805      79 -61.1441      80 -61.1518
      81 -61.2153      82 -61.4803      83 -61.2523      84 -61.4853      85 -61.3186
      86 -61.2107      87 -61.2095      88 -61.3004      89 -61.2132      90 -61.3262
      91 -61.2545      92 -61.2146      93 -61.2100      94 -61.2976      95 -61.2970



 E-fermi :   7.9386     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9386319114

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5293      1.00000
      2     -30.3870      1.00000
      3     -30.3863      1.00000
      4     -30.3785      1.00000
      5     -30.3753      1.00000
      6     -30.3720      1.00000
      7     -30.3421      1.00000
      8     -30.3173      1.00000
      9     -30.3131      1.00000
     10     -30.3116      1.00000
     11     -30.3099      1.00000
     12     -30.3013      1.00000
     13     -30.2990      1.00000
     14     -30.2854      1.00000
     15     -30.2815      1.00000
     16     -30.2773      1.00000
     17     -30.2713      1.00000
     18     -30.2635      1.00000
     19     -30.2615      1.00000
     20     -30.2581      1.00000
     21     -30.2518      1.00000
     22     -30.2260      1.00000
     23     -30.2191      1.00000
     24     -30.2112      1.00000
     25     -30.2067      1.00000
     26     -30.1918      1.00000
     27     -30.1887      1.00000
     28     -30.1852      1.00000
     29     -30.1779      1.00000
     30     -30.1649      1.00000
     31     -28.3547      1.00000
     32     -27.9265      1.00000
     33     -16.1036      1.00000
     34     -16.0432      1.00000
     35     -16.0385      1.00000
     36     -15.7733      1.00000
     37     -15.6934      1.00000
     38     -15.6857      1.00000
     39     -15.6776      1.00000
     40     -15.4092      1.00000
     41     -15.3117      1.00000
     42     -15.2960      1.00000
     43     -15.2802      1.00000
     44     -15.2740      1.00000
     45     -15.2542      1.00000
     46     -15.2497      1.00000
     47     -15.2384      1.00000
     48     -15.2124      1.00000
     49     -15.1810      1.00000
     50     -15.1777      1.00000
     51     -15.1630      1.00000
     52     -15.1618      1.00000
     53     -15.1578      1.00000
     54     -15.1471      1.00000
     55     -15.1416      1.00000
     56     -15.1403      1.00000
     57     -15.1391      1.00000
     58     -15.1350      1.00000
     59     -15.1164      1.00000
     60     -15.1053      1.00000
     61     -15.0996      1.00000
     62     -15.0950      1.00000
     63     -15.0751      1.00000
     64     -15.0158      1.00000
     65     -15.0076      1.00000
     66     -14.9252      1.00000
     67     -14.8959      1.00000
     68     -14.8714      1.00000
     69     -14.5859      1.00000
     70     -14.4437      1.00000
     71     -14.4406      1.00000
     72     -14.4312      1.00000
     73     -14.3773      1.00000
     74     -14.3461      1.00000
     75     -14.3440      1.00000
     76     -14.3176      1.00000
     77     -14.2696      1.00000
     78     -14.2636      1.00000
     79     -14.2564      1.00000
     80     -14.2295      1.00000
     81     -13.8390      1.00000
     82     -13.2826      1.00000
     83     -13.1849      1.00000
     84     -13.1721      1.00000
     85     -13.1569      1.00000
     86     -13.1556      1.00000
     87     -13.1188      1.00000
     88     -13.1151      1.00000
     89     -12.9951      1.00000
     90     -12.7778      1.00000
     91     -12.7752      1.00000
     92     -12.7617      1.00000
     93     -12.7373      1.00000
     94     -12.7356      1.00000
     95     -12.3367      1.00000
     96     -12.0673      1.00000
     97     -12.0636      1.00000
     98     -12.0403      1.00000
     99     -12.0388      1.00000
    100     -12.0369      1.00000
    101     -12.0344      1.00000
    102     -12.0017      1.00000
    103     -11.9808      1.00000
    104     -11.9668      1.00000
    105     -11.9503      1.00000
    106     -11.8951      1.00000
    107     -11.8767      1.00000
    108     -11.7093      1.00000
    109     -11.7004      1.00000
    110     -11.6966      1.00000
    111     -11.6889      1.00000
    112     -11.6774      1.00000
    113     -11.6716      1.00000
    114     -11.6609      1.00000
    115     -11.6608      1.00000
    116     -11.6603      1.00000
    117     -11.6472      1.00000
    118     -11.6376      1.00000
    119     -11.6232      1.00000
    120     -11.6226      1.00000
    121     -11.6147      1.00000
    122     -11.6132      1.00000
    123     -11.6066      1.00000
    124     -11.6041      1.00000
    125     -11.6001      1.00000
    126     -11.5937      1.00000
    127     -11.5932      1.00000
    128     -11.5910      1.00000
    129     -11.5902      1.00000
    130     -11.5885      1.00000
    131     -11.5811      1.00000
    132     -11.5658      1.00000
    133     -11.5621      1.00000
    134     -11.3989      1.00000
    135     -11.3834      1.00000
    136     -11.3474      1.00000
    137     -11.3245      1.00000
    138     -11.0424      1.00000
    139     -11.0005      1.00000
    140     -10.9325      1.00000
    141     -10.9293      1.00000
    142     -10.6869      1.00000
    143     -10.3800      1.00000
    144     -10.0778      1.00000
    145     -10.0727      1.00000
    146     -10.0519      1.00000
    147     -10.0289      1.00000
    148     -10.0155      1.00000
    149      -9.9827      1.00000
    150      -9.9621      1.00000
    151      -9.9375      1.00000
    152      -9.9350      1.00000
    153      -9.9112      1.00000
    154      -9.8471      1.00000
    155      -9.6509      1.00000
    156      -9.6077      1.00000
    157      -9.5707      1.00000
    158      -9.5659      1.00000
    159      -9.5586      1.00000
    160      -9.5182      1.00000
    161      -9.5091      1.00000
    162      -9.4990      1.00000
    163      -9.4966      1.00000
    164      -9.4437      1.00000
    165      -9.4333      1.00000
    166      -9.4281      1.00000
    167      -9.4188      1.00000
    168      -9.3706      1.00000
    169      -9.3685      1.00000
    170      -9.3531      1.00000
    171      -9.2926      1.00000
    172      -9.2903      1.00000
    173      -9.2739      1.00000
    174      -9.2511      1.00000
    175      -9.2415      1.00000
    176      -9.2301      1.00000
    177      -9.2122      1.00000
    178      -9.1617      1.00000
    179      -9.0224      1.00000
    180      -9.0200      1.00000
    181      -9.0113      1.00000
    182      -8.8710      1.00000
    183      -8.8704      1.00000
    184      -8.7871      1.00000
    185      -8.6084      1.00000
    186      -8.4318      1.00000
    187      -8.4107      1.00000
    188      -8.4084      1.00000
    189      -7.7813      1.00000
    190      -7.6761      1.00000
    191      -7.6687      1.00000
    192       0.2619      1.00000
    193       0.2632      1.00000
    194       0.2680      1.00000
    195       0.2693      1.00000
    196       0.2757      1.00000
    197       0.2866      1.00000
    198       1.1706      1.00000
    199       1.1894      1.00000
    200       1.1930      1.00000
    201       1.2027      1.00000
    202       1.2205      1.00000
    203       1.2505      1.00000
    204       1.2528      1.00000
    205       1.2564      1.00000
    206       1.2613      1.00000
    207       1.2623      1.00000
    208       1.2894      1.00000
    209       1.3236      1.00000
    210       1.3265      1.00000
    211       1.3319      1.00000
    212       1.3436      1.00000
    213       1.3458      1.00000
    214       1.3520      1.00000
    215       1.3590      1.00000
    216       1.3744      1.00000
    217       1.3753      1.00000
    218       1.3868      1.00000
    219       1.4038      1.00000
    220       1.4250      1.00000
    221       1.4597      1.00000
    222       1.4626      1.00000
    223       1.4677      1.00000
    224       1.5884      1.00000
    225       1.5935      1.00000
    226       1.6026      1.00000
    227       1.6309      1.00000
    228       1.6327      1.00000
    229       1.6386      1.00000
    230       1.6405      1.00000
    231       1.6459      1.00000
    232       1.6748      1.00000
    233       1.6783      1.00000
    234       1.6829      1.00000
    235       1.6855      1.00000
    236       1.6949      1.00000
    237       1.6961      1.00000
    238       1.7198      1.00000
    239       1.7223      1.00000
    240       1.7269      1.00000
    241       1.7287      1.00000
    242       1.7430      1.00000
    243       1.7462      1.00000
    244       1.7933      1.00000
    245       1.8150      1.00000
    246       1.8214      1.00000
    247       1.8616      1.00000
    248       1.8724      1.00000
    249       1.8988      1.00000
    250       1.9136      1.00000
    251       1.9814      1.00000
    252       1.9868      1.00000
    253       2.0114      1.00000
    254       2.0152      1.00000
    255       2.0299      1.00000
    256       2.0401      1.00000
    257       2.0973      1.00000
    258       2.1063      1.00000
    259       2.1312      1.00000
    260       2.1504      1.00000
    261       2.1882      1.00000
    262       2.1906      1.00000
    263       2.2430      1.00000
    264       2.2513      1.00000
    265       2.2545      1.00000
    266       2.4907      1.00000
    267       2.4995      1.00000
    268       2.5073      1.00000
    269       2.5121      1.00000
    270       2.5163      1.00000
    271       2.5204      1.00000
    272       2.5418      1.00000
    273       2.5505      1.00000
    274       2.5653      1.00000
    275       2.6674      1.00000
    276       2.6886      1.00000
    277       2.6980      1.00000
    278       2.8857      1.00000
    279       2.9641      1.00000
    280       2.9745      1.00000
    281       2.9811      1.00000
    282       3.0051      1.00000
    283       3.0179      1.00000
    284       3.0358      1.00000
    285       3.0458      1.00000
    286       3.0742      1.00000
    287       3.0870      1.00000
    288       3.1175      1.00000
    289       3.1336      1.00000
    290       3.1359      1.00000
    291       3.1637      1.00000
    292       3.1844      1.00000
    293       3.1946      1.00000
    294       3.2026      1.00000
    295       3.2190      1.00000
    296       3.2375      1.00000
    297       3.2409      1.00000
    298       3.2727      1.00000
    299       3.2784      1.00000
    300       3.2837      1.00000
    301       3.3028      1.00000
    302       3.3086      1.00000
    303       3.3102      1.00000
    304       3.3252      1.00000
    305       3.3297      1.00000
    306       3.3351      1.00000
    307       3.3401      1.00000
    308       3.3635      1.00000
    309       3.3658      1.00000
    310       3.3790      1.00000
    311       3.3824      1.00000
    312       3.3899      1.00000
    313       3.4457      1.00000
    314       3.4502      1.00000
    315       3.4609      1.00000
    316       3.4623      1.00000
    317       3.4730      1.00000
    318       3.5224      1.00000
    319       3.5240      1.00000
    320       3.5340      1.00000
    321       3.5538      1.00000
    322       3.5810      1.00000
    323       3.6039      1.00000
    324       3.6140      1.00000
    325       3.6245      1.00000
    326       3.6311      1.00000
    327       3.6714      1.00000
    328       3.7143      1.00000
    329       3.7231      1.00000
    330       3.7372      1.00000
    331       3.7502      1.00000
    332       3.7916      1.00000
    333       3.7942      1.00000
    334       3.8040      1.00000
    335       3.8420      1.00000
    336       3.8467      1.00000
    337       3.8509      1.00000
    338       3.8723      1.00000
    339       3.8763      1.00000
    340       3.8808      1.00000
    341       3.8842      1.00000
    342       3.9059      1.00000
    343       3.9075      1.00000
    344       3.9079      1.00000
    345       3.9111      1.00000
    346       3.9148      1.00000
    347       3.9367      1.00000
    348       3.9458      1.00000
    349       3.9483      1.00000
    350       3.9833      1.00000
    351       4.0006      1.00000
    352       4.0060      1.00000
    353       4.0160      1.00000
    354       4.0962      1.00000
    355       4.1053      1.00000
    356       4.1098      1.00000
    357       4.3193      1.00000
    358       4.3621      1.00000
    359       4.3938      1.00000
    360       4.4051      1.00000
    361       4.4062      1.00000
    362       4.4210      1.00000
    363       4.4418      1.00000
    364       4.4508      1.00000
    365       4.4637      1.00000
    366       4.4674      1.00000
    367       4.4697      1.00000
    368       4.4841      1.00000
    369       4.6439      1.00000
    370       4.6453      1.00000
    371       4.6525      1.00000
    372       4.7089      1.00000
    373       4.7269      1.00000
    374       4.7290      1.00000
    375       4.7298      1.00000
    376       4.7423      1.00000
    377       4.7630      1.00000
    378       4.7760      1.00000
    379       4.7807      1.00000
    380       4.7897      1.00000
    381       7.7077      1.00000
    382       8.4644      0.00000
    383       8.4670      0.00000
    384       8.4820      0.00000
    385       8.4940      0.00000
    386       8.5513      0.00000
    387       8.5647      0.00000
    388       8.5651      0.00000
    389       8.5707      0.00000
    390       8.5713      0.00000
    391       8.5876      0.00000
    392       8.6214      0.00000
    393       8.6299      0.00000
    394       8.6392      0.00000
    395       8.6427      0.00000
    396       8.6430      0.00000
    397       8.6488      0.00000
    398       8.6524      0.00000
    399       8.6533      0.00000
    400       8.6544      0.00000
    401       8.6557      0.00000
    402       8.6590      0.00000
    403       8.6744      0.00000
    404       8.6780      0.00000
    405       8.6805      0.00000
    406       8.6831      0.00000
    407       8.6962      0.00000
    408       8.7027      0.00000
    409       8.7122      0.00000
    410       8.7147      0.00000
    411       8.7379      0.00000
    412       8.7449      0.00000
    413       8.7560      0.00000
    414       8.7628      0.00000
    415       8.7692      0.00000
    416       8.7702      0.00000
    417       8.7713      0.00000
    418       8.7743      0.00000
    419       8.7763      0.00000
    420       8.7770      0.00000
    421       8.7806      0.00000
    422       8.7835      0.00000
    423       8.7846      0.00000
    424       8.7862      0.00000
    425       8.7884      0.00000
    426       8.7893      0.00000
    427       8.7916      0.00000
    428       8.7920      0.00000
    429       8.7952      0.00000
    430       8.8021      0.00000
    431       8.8083      0.00000
    432       8.8130      0.00000
    433       8.8201      0.00000
    434       8.8214      0.00000
    435       8.8245      0.00000
    436       8.8308      0.00000
    437       8.8388      0.00000
    438       8.8441      0.00000
    439       8.8549      0.00000
    440       8.8564      0.00000
    441       8.8655      0.00000
    442       8.8663      0.00000
    443       8.8732      0.00000
    444       8.8792      0.00000
    445       8.8804      0.00000
    446       8.8862      0.00000
    447       8.8865      0.00000
    448       8.8873      0.00000
    449       8.8959      0.00000
    450       8.9022      0.00000
    451       8.9038      0.00000
    452       8.9287      0.00000
    453       8.9363      0.00000
    454       8.9505      0.00000
    455       8.9516      0.00000
    456       8.9614      0.00000
    457       8.9633      0.00000
    458       8.9656      0.00000
    459       8.9717      0.00000
    460       8.9743      0.00000
    461       8.9776      0.00000
    462       8.9792      0.00000
    463       8.9816      0.00000
    464       8.9844      0.00000
 Fermi energy:         7.9386319114

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5293      1.00000
      2     -30.3870      1.00000
      3     -30.3863      1.00000
      4     -30.3785      1.00000
      5     -30.3753      1.00000
      6     -30.3720      1.00000
      7     -30.3420      1.00000
      8     -30.3172      1.00000
      9     -30.3132      1.00000
     10     -30.3115      1.00000
     11     -30.3099      1.00000
     12     -30.3013      1.00000
     13     -30.2990      1.00000
     14     -30.2854      1.00000
     15     -30.2815      1.00000
     16     -30.2773      1.00000
     17     -30.2708      1.00000
     18     -30.2631      1.00000
     19     -30.2622      1.00000
     20     -30.2581      1.00000
     21     -30.2519      1.00000
     22     -30.2260      1.00000
     23     -30.2191      1.00000
     24     -30.2112      1.00000
     25     -30.2067      1.00000
     26     -30.1914      1.00000
     27     -30.1887      1.00000
     28     -30.1853      1.00000
     29     -30.1782      1.00000
     30     -30.1648      1.00000
     31     -28.3548      1.00000
     32     -27.9264      1.00000
     33     -16.1036      1.00000
     34     -16.0432      1.00000
     35     -16.0385      1.00000
     36     -15.7733      1.00000
     37     -15.6934      1.00000
     38     -15.6857      1.00000
     39     -15.6776      1.00000
     40     -15.4093      1.00000
     41     -15.3117      1.00000
     42     -15.2959      1.00000
     43     -15.2802      1.00000
     44     -15.2741      1.00000
     45     -15.2540      1.00000
     46     -15.2499      1.00000
     47     -15.2384      1.00000
     48     -15.2124      1.00000
     49     -15.1810      1.00000
     50     -15.1776      1.00000
     51     -15.1631      1.00000
     52     -15.1618      1.00000
     53     -15.1579      1.00000
     54     -15.1471      1.00000
     55     -15.1417      1.00000
     56     -15.1402      1.00000
     57     -15.1392      1.00000
     58     -15.1350      1.00000
     59     -15.1164      1.00000
     60     -15.1053      1.00000
     61     -15.0995      1.00000
     62     -15.0950      1.00000
     63     -15.0751      1.00000
     64     -15.0158      1.00000
     65     -15.0075      1.00000
     66     -14.9247      1.00000
     67     -14.8964      1.00000
     68     -14.8714      1.00000
     69     -14.5859      1.00000
     70     -14.4437      1.00000
     71     -14.4405      1.00000
     72     -14.4312      1.00000
     73     -14.3773      1.00000
     74     -14.3461      1.00000
     75     -14.3439      1.00000
     76     -14.3177      1.00000
     77     -14.2689      1.00000
     78     -14.2636      1.00000
     79     -14.2571      1.00000
     80     -14.2294      1.00000
     81     -13.8391      1.00000
     82     -13.2826      1.00000
     83     -13.1849      1.00000
     84     -13.1721      1.00000
     85     -13.1567      1.00000
     86     -13.1558      1.00000
     87     -13.1188      1.00000
     88     -13.1151      1.00000
     89     -12.9951      1.00000
     90     -12.7778      1.00000
     91     -12.7748      1.00000
     92     -12.7622      1.00000
     93     -12.7373      1.00000
     94     -12.7356      1.00000
     95     -12.3367      1.00000
     96     -12.0673      1.00000
     97     -12.0636      1.00000
     98     -12.0405      1.00000
     99     -12.0392      1.00000
    100     -12.0361      1.00000
    101     -12.0346      1.00000
    102     -12.0017      1.00000
    103     -11.9809      1.00000
    104     -11.9669      1.00000
    105     -11.9502      1.00000
    106     -11.8951      1.00000
    107     -11.8767      1.00000
    108     -11.7093      1.00000
    109     -11.7004      1.00000
    110     -11.6966      1.00000
    111     -11.6888      1.00000
    112     -11.6773      1.00000
    113     -11.6716      1.00000
    114     -11.6614      1.00000
    115     -11.6605      1.00000
    116     -11.6603      1.00000
    117     -11.6472      1.00000
    118     -11.6376      1.00000
    119     -11.6232      1.00000
    120     -11.6226      1.00000
    121     -11.6146      1.00000
    122     -11.6132      1.00000
    123     -11.6065      1.00000
    124     -11.6041      1.00000
    125     -11.6000      1.00000
    126     -11.5936      1.00000
    127     -11.5931      1.00000
    128     -11.5910      1.00000
    129     -11.5906      1.00000
    130     -11.5884      1.00000
    131     -11.5811      1.00000
    132     -11.5659      1.00000
    133     -11.5620      1.00000
    134     -11.3988      1.00000
    135     -11.3835      1.00000
    136     -11.3478      1.00000
    137     -11.3241      1.00000
    138     -11.0423      1.00000
    139     -10.9997      1.00000
    140     -10.9334      1.00000
    141     -10.9288      1.00000
    142     -10.6865      1.00000
    143     -10.3807      1.00000
    144     -10.0779      1.00000
    145     -10.0727      1.00000
    146     -10.0518      1.00000
    147     -10.0289      1.00000
    148     -10.0159      1.00000
    149      -9.9829      1.00000
    150      -9.9628      1.00000
    151      -9.9367      1.00000
    152      -9.9358      1.00000
    153      -9.9101      1.00000
    154      -9.8475      1.00000
    155      -9.6500      1.00000
    156      -9.6077      1.00000
    157      -9.5709      1.00000
    158      -9.5659      1.00000
    159      -9.5582      1.00000
    160      -9.5180      1.00000
    161      -9.5093      1.00000
    162      -9.4988      1.00000
    163      -9.4965      1.00000
    164      -9.4442      1.00000
    165      -9.4339      1.00000
    166      -9.4281      1.00000
    167      -9.4183      1.00000
    168      -9.3706      1.00000
    169      -9.3683      1.00000
    170      -9.3531      1.00000
    171      -9.2942      1.00000
    172      -9.2890      1.00000
    173      -9.2741      1.00000
    174      -9.2521      1.00000
    175      -9.2415      1.00000
    176      -9.2290      1.00000
    177      -9.2126      1.00000
    178      -9.1617      1.00000
    179      -9.0229      1.00000
    180      -9.0178      1.00000
    181      -9.0130      1.00000
    182      -8.8736      1.00000
    183      -8.8693      1.00000
    184      -8.7852      1.00000
    185      -8.6092      1.00000
    186      -8.4317      1.00000
    187      -8.4111      1.00000
    188      -8.4078      1.00000
    189      -7.7814      1.00000
    190      -7.6761      1.00000
    191      -7.6686      1.00000
    192       0.2619      1.00000
    193       0.2631      1.00000
    194       0.2680      1.00000
    195       0.2693      1.00000
    196       0.2757      1.00000
    197       0.2866      1.00000
    198       1.1706      1.00000
    199       1.1899      1.00000
    200       1.1926      1.00000
    201       1.2028      1.00000
    202       1.2204      1.00000
    203       1.2505      1.00000
    204       1.2528      1.00000
    205       1.2564      1.00000
    206       1.2612      1.00000
    207       1.2623      1.00000
    208       1.2894      1.00000
    209       1.3236      1.00000
    210       1.3265      1.00000
    211       1.3319      1.00000
    212       1.3436      1.00000
    213       1.3457      1.00000
    214       1.3520      1.00000
    215       1.3590      1.00000
    216       1.3744      1.00000
    217       1.3753      1.00000
    218       1.3868      1.00000
    219       1.4038      1.00000
    220       1.4250      1.00000
    221       1.4597      1.00000
    222       1.4631      1.00000
    223       1.4672      1.00000
    224       1.5884      1.00000
    225       1.5934      1.00000
    226       1.6026      1.00000
    227       1.6306      1.00000
    228       1.6328      1.00000
    229       1.6384      1.00000
    230       1.6407      1.00000
    231       1.6459      1.00000
    232       1.6748      1.00000
    233       1.6783      1.00000
    234       1.6830      1.00000
    235       1.6855      1.00000
    236       1.6950      1.00000
    237       1.6961      1.00000
    238       1.7198      1.00000
    239       1.7224      1.00000
    240       1.7268      1.00000
    241       1.7287      1.00000
    242       1.7430      1.00000
    243       1.7462      1.00000
    244       1.7933      1.00000
    245       1.8150      1.00000
    246       1.8214      1.00000
    247       1.8616      1.00000
    248       1.8724      1.00000
    249       1.8988      1.00000
    250       1.9136      1.00000
    251       1.9814      1.00000
    252       1.9868      1.00000
    253       2.0114      1.00000
    254       2.0152      1.00000
    255       2.0298      1.00000
    256       2.0401      1.00000
    257       2.0972      1.00000
    258       2.1063      1.00000
    259       2.1312      1.00000
    260       2.1506      1.00000
    261       2.1882      1.00000
    262       2.1907      1.00000
    263       2.2427      1.00000
    264       2.2513      1.00000
    265       2.2545      1.00000
    266       2.4907      1.00000
    267       2.4995      1.00000
    268       2.5074      1.00000
    269       2.5120      1.00000
    270       2.5163      1.00000
    271       2.5204      1.00000
    272       2.5418      1.00000
    273       2.5505      1.00000
    274       2.5653      1.00000
    275       2.6674      1.00000
    276       2.6883      1.00000
    277       2.6983      1.00000
    278       2.8857      1.00000
    279       2.9641      1.00000
    280       2.9744      1.00000
    281       2.9811      1.00000
    282       3.0051      1.00000
    283       3.0179      1.00000
    284       3.0358      1.00000
    285       3.0457      1.00000
    286       3.0742      1.00000
    287       3.0870      1.00000
    288       3.1170      1.00000
    289       3.1341      1.00000
    290       3.1358      1.00000
    291       3.1636      1.00000
    292       3.1842      1.00000
    293       3.1947      1.00000
    294       3.2027      1.00000
    295       3.2190      1.00000
    296       3.2384      1.00000
    297       3.2400      1.00000
    298       3.2727      1.00000
    299       3.2784      1.00000
    300       3.2837      1.00000
    301       3.3030      1.00000
    302       3.3086      1.00000
    303       3.3104      1.00000
    304       3.3255      1.00000
    305       3.3294      1.00000
    306       3.3349      1.00000
    307       3.3403      1.00000
    308       3.3635      1.00000
    309       3.3656      1.00000
    310       3.3793      1.00000
    311       3.3823      1.00000
    312       3.3898      1.00000
    313       3.4457      1.00000
    314       3.4502      1.00000
    315       3.4609      1.00000
    316       3.4623      1.00000
    317       3.4730      1.00000
    318       3.5225      1.00000
    319       3.5241      1.00000
    320       3.5340      1.00000
    321       3.5538      1.00000
    322       3.5810      1.00000
    323       3.6045      1.00000
    324       3.6140      1.00000
    325       3.6239      1.00000
    326       3.6311      1.00000
    327       3.6712      1.00000
    328       3.7143      1.00000
    329       3.7241      1.00000
    330       3.7362      1.00000
    331       3.7501      1.00000
    332       3.7916      1.00000
    333       3.7942      1.00000
    334       3.8039      1.00000
    335       3.8417      1.00000
    336       3.8481      1.00000
    337       3.8498      1.00000
    338       3.8723      1.00000
    339       3.8764      1.00000
    340       3.8807      1.00000
    341       3.8842      1.00000
    342       3.9056      1.00000
    343       3.9075      1.00000
    344       3.9082      1.00000
    345       3.9112      1.00000
    346       3.9146      1.00000
    347       3.9367      1.00000
    348       3.9459      1.00000
    349       3.9483      1.00000
    350       3.9834      1.00000
    351       4.0006      1.00000
    352       4.0060      1.00000
    353       4.0160      1.00000
    354       4.0962      1.00000
    355       4.1050      1.00000
    356       4.1101      1.00000
    357       4.3193      1.00000
    358       4.3621      1.00000
    359       4.3938      1.00000
    360       4.4050      1.00000
    361       4.4064      1.00000
    362       4.4210      1.00000
    363       4.4418      1.00000
    364       4.4506      1.00000
    365       4.4637      1.00000
    366       4.4677      1.00000
    367       4.4697      1.00000
    368       4.4841      1.00000
    369       4.6440      1.00000
    370       4.6454      1.00000
    371       4.6523      1.00000
    372       4.7089      1.00000
    373       4.7275      1.00000
    374       4.7287      1.00000
    375       4.7297      1.00000
    376       4.7423      1.00000
    377       4.7629      1.00000
    378       4.7763      1.00000
    379       4.7804      1.00000
    380       4.7898      1.00000
    381       7.7075      1.00000
    382       8.4644      0.00000
    383       8.4670      0.00000
    384       8.4820      0.00000
    385       8.4940      0.00000
    386       8.5514      0.00000
    387       8.5648      0.00000
    388       8.5653      0.00000
    389       8.5705      0.00000
    390       8.5713      0.00000
    391       8.5875      0.00000
    392       8.6215      0.00000
    393       8.6299      0.00000
    394       8.6393      0.00000
    395       8.6426      0.00000
    396       8.6431      0.00000
    397       8.6488      0.00000
    398       8.6528      0.00000
    399       8.6531      0.00000
    400       8.6546      0.00000
    401       8.6550      0.00000
    402       8.6590      0.00000
    403       8.6750      0.00000
    404       8.6773      0.00000
    405       8.6805      0.00000
    406       8.6832      0.00000
    407       8.6960      0.00000
    408       8.7030      0.00000
    409       8.7119      0.00000
    410       8.7151      0.00000
    411       8.7379      0.00000
    412       8.7449      0.00000
    413       8.7562      0.00000
    414       8.7628      0.00000
    415       8.7691      0.00000
    416       8.7703      0.00000
    417       8.7714      0.00000
    418       8.7741      0.00000
    419       8.7762      0.00000
    420       8.7769      0.00000
    421       8.7807      0.00000
    422       8.7834      0.00000
    423       8.7847      0.00000
    424       8.7862      0.00000
    425       8.7883      0.00000
    426       8.7893      0.00000
    427       8.7917      0.00000
    428       8.7920      0.00000
    429       8.7952      0.00000
    430       8.8021      0.00000
    431       8.8083      0.00000
    432       8.8130      0.00000
    433       8.8197      0.00000
    434       8.8217      0.00000
    435       8.8245      0.00000
    436       8.8310      0.00000
    437       8.8390      0.00000
    438       8.8441      0.00000
    439       8.8550      0.00000
    440       8.8564      0.00000
    441       8.8654      0.00000
    442       8.8662      0.00000
    443       8.8732      0.00000
    444       8.8793      0.00000
    445       8.8804      0.00000
    446       8.8862      0.00000
    447       8.8864      0.00000
    448       8.8874      0.00000
    449       8.8959      0.00000
    450       8.9022      0.00000
    451       8.9038      0.00000
    452       8.9287      0.00000
    453       8.9364      0.00000
    454       8.9504      0.00000
    455       8.9515      0.00000
    456       8.9613      0.00000
    457       8.9634      0.00000
    458       8.9657      0.00000
    459       8.9717      0.00000
    460       8.9747      0.00000
    461       8.9774      0.00000
    462       8.9791      0.00000
    463       8.9816      0.00000
    464       8.9852      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
 21.749 -16.323  -0.009  -0.010   0.011   0.006   0.007  -0.008
-16.323   8.070   0.004   0.005  -0.006  -0.003  -0.004   0.004
 -0.009   0.004  10.583   0.004  -0.002  -5.312  -0.003   0.002
 -0.010   0.005   0.004  10.583  -0.001  -0.003  -5.313   0.002
  0.011  -0.006  -0.002  -0.001  10.584   0.002   0.002  -5.315
  0.006  -0.003  -5.312  -0.003   0.002  14.044   0.002  -0.002
  0.007  -0.004  -0.003  -5.313   0.002   0.002  14.045  -0.002
 -0.008   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002   0.000  -0.002   0.002  -0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -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
 21.745 -16.319  -0.009  -0.010   0.011   0.006   0.007  -0.008
-16.319   8.067   0.004   0.005  -0.006  -0.003  -0.004   0.004
 -0.009   0.004  10.580   0.003  -0.001  -5.310  -0.002   0.002
 -0.010   0.005   0.003  10.580  -0.001  -0.002  -5.311   0.002
  0.011  -0.006  -0.001  -0.001  10.579   0.002   0.002  -5.312
  0.006  -0.003  -5.310  -0.002   0.002  14.043   0.002  -0.002
  0.007  -0.004  -0.002  -5.311   0.002   0.002  14.043  -0.002
 -0.008   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.001   0.006   0.005  -0.000  -0.003  -0.003   0.000
 -0.000   0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.007  -0.008   0.010   0.002   0.003  -0.003  -0.009   0.025  -0.002  -0.008   0.006  -0.001   0.005  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.000   0.000   0.005  -0.003   0.002  -0.001  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060  -0.000  -0.000  -0.082   0.000  -0.001  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000  -0.000   2.061   0.000   0.000  -0.083  -0.007  -0.001  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.003  -0.000  -0.082   0.000   0.000   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.004  -0.001   0.001   0.000  -0.000
  0.000  -0.009   0.005  -0.001  -0.007  -0.003   0.000   0.003   0.769  -0.005   0.003   0.032  -0.002   0.151  -0.001   0.001
  0.000   0.025  -0.003  -0.003  -0.001   0.002   0.002   0.000  -0.005   0.763  -0.006  -0.007   0.006  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.003  -0.006   0.265  -0.001  -0.002   0.000  -0.001   0.047
  0.000  -0.008  -0.001   0.006  -0.008   0.000  -0.003   0.004   0.032  -0.007  -0.001   0.770  -0.003   0.007  -0.001  -0.000
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.151  -0.001   0.000   0.007  -0.000   0.031  -0.000   0.000
  0.001   0.005   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.001   0.001  -0.000   0.031  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.001   0.047  -0.000  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.007  -0.001  -0.000   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.068   0.262   0.016  -0.007  -0.165  -0.014   0.004   0.044  -0.055   0.023  -0.005  -0.038   0.008  -0.011   0.004
  0.001  -0.010  -0.002  -0.003   0.024   0.002   0.004  -0.029  -0.092   0.103  -0.002  -0.082  -0.003  -0.019   0.021  -0.000
 -0.003  -0.009   0.186  -0.009   0.003  -0.123  -0.003   0.000   0.028  -0.003  -0.012  -0.005  -0.006   0.005   0.000  -0.002
 -0.001   0.065  -0.010  -0.318   0.003   0.015   0.204  -0.002   0.004   0.040  -0.025  -0.049   0.030   0.001   0.007  -0.004
 -0.000   0.041   0.003  -0.009   0.183   0.000   0.003  -0.124  -0.007  -0.004   0.033  -0.015   0.004  -0.001  -0.001   0.006
  0.006  -0.039   0.014   0.015  -0.008  -0.004  -0.005   0.002  -0.002  -0.031   0.006   0.011  -0.034  -0.001  -0.007   0.001
 -0.001  -0.043   0.006  -0.002  -0.233  -0.003  -0.000   0.158   0.011   0.002   0.007   0.010   0.024   0.002   0.000   0.001
 -0.005   0.077  -0.330  -0.021   0.010   0.188   0.015  -0.005  -0.051   0.062  -0.027   0.005   0.045  -0.009   0.012  -0.005
 -0.001   0.010   0.004   0.006  -0.033  -0.003  -0.005   0.032   0.102  -0.114   0.002   0.091   0.002   0.021  -0.023   0.000
  0.003   0.012  -0.237   0.009  -0.003   0.140   0.003  -0.000  -0.033   0.004   0.013   0.005   0.007  -0.006  -0.000   0.002
  0.002  -0.075   0.015   0.402  -0.005  -0.016  -0.233   0.002  -0.004  -0.046   0.029   0.057  -0.035  -0.001  -0.008   0.005
  0.001  -0.047  -0.002   0.011  -0.233  -0.000  -0.004   0.141   0.010   0.004  -0.036   0.017  -0.005   0.001   0.001  -0.006
 -0.006   0.042  -0.017  -0.017   0.009   0.005   0.005  -0.003   0.001   0.034  -0.007  -0.012   0.039   0.001   0.007  -0.001
  0.000   0.050  -0.008   0.001   0.297   0.003   0.000  -0.180  -0.013  -0.002  -0.009  -0.014  -0.026  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -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   0.001  -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   0.948   0.786   9.613
    2        2.032   5.847   0.948   0.786   9.612
    3        2.032   5.847   0.945   0.784   9.608
    4        2.031   5.846   0.942   0.780   9.599
    5        2.030   5.845   0.934   0.776   9.585
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.737   1.178   9.801
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.929   0.774   9.577
   12        2.030   5.844   0.930   0.774   9.577
   13        2.031   5.846   0.940   0.779   9.596
   14        2.032   5.847   0.947   0.786   9.612
   15        2.032   5.847   0.948   0.786   9.613
   16        2.031   5.845   0.938   0.779   9.593
   17        2.073   5.814   0.737   1.177   9.801
   18        2.031   5.845   0.939   0.779   9.594
   19        2.032   5.847   0.951   0.785   9.615
   20        2.042   5.840   1.024   0.813   9.719
   21        2.042   5.840   1.024   0.813   9.718
   22        2.032   5.847   0.952   0.785   9.617
   23        2.032   5.847   0.949   0.783   9.611
   24        2.031   5.844   0.939   0.781   9.595
   25        2.032   5.847   0.949   0.784   9.612
   26        2.032   5.847   0.946   0.785   9.610
   27        2.030   5.844   0.929   0.774   9.577
   28        2.030   5.844   0.930   0.774   9.577
   29        2.032   5.847   0.948   0.783   9.610
   30        2.031   5.844   0.939   0.780   9.593
   31        2.032   5.847   0.949   0.784   9.612
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.577   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.086
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.080
   41        1.576   3.505   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.513   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.086
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   3.507   0.000   0.000   5.083
   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.506   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.072
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.507   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.579   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   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   3.508   0.000   0.000   5.086
   91        1.577   3.503   0.000   0.000   5.080
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.885  25.840 628.122



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.010   0.011
    3       -0.000  -0.000   0.001   0.010   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.883   0.892
   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  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.011  -0.011
   16       -0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.007  -0.018  -0.883  -0.892
   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  -0.000
   21       -0.000  -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000   0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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   0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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   0.000   0.000   0.000   0.000
   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   0.000   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      0.0743: real time      0.0743
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.3547: real time     54.3863
    FORNL :  cpu time      0.6434: real time      0.6441
    STRESS:  cpu time      1.9437: real time      1.9455
    FORCOR:  cpu time      0.2944: real time      0.2948
    FORHAR:  cpu time      0.0271: real time      0.0271
    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  -18354.29194-18356.45835-18364.08912    15.54330     1.23566     2.97123
  Hartree  3586.51077  3585.15825  3584.92870    -1.84516     0.48245     1.25890
  E(xc)   -2770.20191 -2770.20506 -2770.22127     0.14225     0.00302     0.00639
  Local   -1465.78463 -1462.30656 -1453.80288   -11.71806    -1.66582    -4.17958
  n-local   724.68497   724.89273   724.85386    -1.68071    -0.12925    -0.16178
  augment  -572.52427  -572.52023  -572.91117    -1.59365    -0.00773    -0.00963
  Kinetic 15511.38879 15511.40170 15510.40631     1.60227     0.04343     0.10467
  Fock     -982.53395  -982.53183  -981.59688     1.75343    -0.05587    -0.08155
  -------------------------------------------------------------------------------------
  Total      37.41993    37.60274    37.73966     2.20369    -0.09410    -0.09136
  in kB      48.51201    48.74901    48.92651     2.85692    -0.12200    -0.11844
  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
 -----------------------------------------------------------------------------------------------
   -.101E+01 -.191E+02 -.172E+02   0.578E+00 0.194E+02 0.176E+02   0.335E+00 -.278E+00 -.312E+00   -.209E-03 -.215E-03 0.139E-02
   0.190E+02 0.107E+01 -.172E+02   -.193E+02 -.600E+00 0.176E+02   0.251E+00 -.361E+00 -.311E+00   0.111E-02 -.660E-03 0.605E-03
   0.189E+02 -.191E+02 -.151E+01   -.192E+02 0.195E+02 0.179E+01   0.235E+00 -.260E+00 -.218E+00   -.132E-02 0.477E-03 0.133E-02
   -.429E+01 -.497E+01 -.270E+01   0.430E+01 0.498E+01 0.292E+01   -.791E-02 -.926E-02 -.165E+00   0.355E-03 -.148E-02 -.564E-03
   -.383E+02 -.389E+02 -.415E+02   0.381E+02 0.387E+02 0.419E+02   0.146E+00 0.147E+00 -.348E+00   -.155E-02 0.109E-02 0.420E-03
   0.392E+02 0.394E+02 -.410E+02   -.390E+02 -.391E+02 0.415E+02   -.160E+00 -.177E+00 -.366E+00   -.141E-02 -.815E-04 -.377E-03
   0.474E+01 0.528E+01 -.309E+01   -.475E+01 -.524E+01 0.330E+01   0.223E-02 -.366E-01 -.162E+00   0.105E-02 0.102E-02 0.348E-03
   -.425E+02 -.428E+02 -.398E+02   0.422E+02 0.426E+02 0.389E+02   0.249E+00 0.169E+00 0.718E+00   0.164E-02 0.193E-02 0.537E-03
   0.115E+03 -.115E+03 -.115E+03   -.115E+03 0.115E+03 0.116E+03   -.205E+00 0.212E+00 0.309E+00   -.144E-02 -.727E-03 0.198E-02
   0.426E+02 0.427E+02 -.400E+02   -.424E+02 -.424E+02 0.390E+02   -.160E+00 -.267E+00 0.722E+00   -.154E-02 -.115E-02 0.129E-03
   0.374E+02 -.457E+02 0.389E+02   -.367E+02 0.454E+02 -.388E+02   -.545E+00 0.244E+00 -.767E-01   -.657E-03 0.758E-03 -.607E-03
   0.456E+02 -.375E+02 0.393E+02   -.453E+02 0.368E+02 -.392E+02   -.241E+00 0.545E+00 -.815E-01   -.218E-02 -.101E-03 -.521E-04
   0.552E+01 -.540E+01 0.739E+01   -.553E+01 0.542E+01 -.717E+01   0.115E-01 -.175E-01 -.172E+00   -.507E-03 -.787E-03 0.262E-03
   -.193E+02 0.161E+00 -.175E+02   0.197E+02 -.574E+00 0.179E+02   -.253E+00 0.307E+00 -.306E+00   0.181E-02 -.159E-02 0.284E-03
   0.541E+00 0.195E+02 -.174E+02   -.120E+00 -.198E+02 0.178E+02   -.323E+00 0.252E+00 -.303E+00   0.553E-03 -.559E-03 -.180E-02
   -.429E+02 -.419E+02 -.396E+02   0.427E+02 0.416E+02 0.387E+02   0.168E+00 0.207E+00 0.709E+00   0.560E-03 -.174E-02 -.974E-03
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.115E+03   0.216E+00 -.198E+00 0.308E+00   0.992E-03 -.163E-02 -.465E-03
   0.419E+02 0.435E+02 -.392E+02   -.416E+02 -.432E+02 0.383E+02   -.225E+00 -.177E+00 0.699E+00   -.359E-04 0.198E-02 0.135E-02
   -.119E+02 -.122E+02 -.276E+00   0.118E+02 0.121E+02 -.253E+00   0.508E-01 0.321E-01 0.406E+00   0.218E-03 0.338E-03 -.120E-03
   -.118E+03 -.118E+03 0.113E+03   0.116E+03 0.117E+03 -.111E+03   0.109E+01 0.108E+01 -.836E+00   0.255E-02 0.728E-04 -.185E-02
   0.118E+03 0.118E+03 0.113E+03   -.116E+03 -.117E+03 -.112E+03   -.107E+01 -.106E+01 -.827E+00   -.218E-02 0.496E-03 0.500E-03
   0.117E+02 0.119E+02 -.149E+00   -.116E+02 -.118E+02 -.370E+00   -.511E-01 -.492E-01 0.398E+00   -.133E-02 0.106E-02 0.684E-03
   -.252E+01 -.127E+02 0.141E+02   0.292E+01 0.126E+02 -.139E+02   -.308E+00 0.399E-01 -.130E+00   0.234E-03 -.178E-02 -.112E-02
   0.415E+02 -.412E+02 0.472E+02   -.407E+02 0.405E+02 -.462E+02   -.579E+00 0.561E+00 -.732E+00   0.765E-03 0.129E-02 -.193E-02
   0.126E+02 0.306E+01 0.141E+02   -.125E+02 -.346E+01 -.139E+02   -.719E-01 0.304E+00 -.134E+00   -.751E-03 -.928E-03 0.153E-03
   -.189E+02 0.198E+02 -.210E+01   0.192E+02 -.201E+02 0.236E+01   -.233E+00 0.206E+00 -.193E+00   0.212E-03 0.112E-02 -.533E-03
   -.456E+02 0.382E+02 0.393E+02   0.453E+02 -.375E+02 -.392E+02   0.239E+00 -.575E+00 -.824E-01   0.512E-03 -.119E-02 0.651E-03
   -.373E+02 0.458E+02 0.386E+02   0.366E+02 -.455E+02 -.385E+02   0.540E+00 -.247E+00 -.596E-01   0.200E-02 0.190E-02 0.170E-02
   -.132E+02 -.217E+01 0.140E+02   0.131E+02 0.260E+01 -.138E+02   0.801E-01 -.336E+00 -.135E+00   -.346E-03 -.167E-04 0.166E-02
   -.411E+02 0.419E+02 0.468E+02   0.403E+02 -.411E+02 -.459E+02   0.569E+00 -.607E+00 -.722E+00   0.199E-02 0.608E-03 -.995E-03
   0.258E+01 0.129E+02 0.140E+02   -.297E+01 -.128E+02 -.138E+02   0.306E+00 -.780E-01 -.139E+00   -.162E-02 0.534E-03 -.160E-02
   -.533E+01 0.621E+01 0.693E+01   0.535E+01 -.620E+01 -.674E+01   -.187E-01 -.179E-01 -.148E+00   0.118E-02 0.939E-03 0.119E-02
   -.248E+00 -.587E+00 0.367E+01   0.285E+00 0.657E+00 -.386E+01   -.370E-01 -.840E-01 0.158E+00   -.221E-03 0.262E-03 0.106E-03
   -.397E+02 0.401E+02 0.895E+01   0.404E+02 -.409E+02 -.922E+01   -.648E+00 0.665E+00 0.223E+00   -.485E-04 -.310E-03 -.405E-03
   -.279E+02 -.105E+02 0.268E+02   0.278E+02 0.113E+02 -.269E+02   0.538E-01 -.748E+00 0.942E-01   -.339E-03 0.134E-02 0.865E-05
   0.268E+02 0.277E+02 0.148E+02   -.267E+02 -.277E+02 -.161E+02   -.737E-01 -.104E-01 0.106E+01   0.177E-03 0.111E-02 0.856E-04
   -.435E-01 -.621E+00 0.599E+01   0.619E-01 0.700E+00 -.656E+01   -.217E-01 -.892E-01 0.493E+00   0.210E-03 0.100E-02 0.327E-03
   -.266E+02 -.273E+02 0.139E+02   0.266E+02 0.272E+02 -.150E+02   0.897E-01 0.590E-01 0.976E+00   -.813E-03 0.527E-03 -.103E-02
   0.282E+02 0.112E+02 0.275E+02   -.282E+02 -.121E+02 -.277E+02   -.799E-02 0.795E+00 0.151E+00   -.588E-03 -.960E-03 0.550E-04
   0.136E+01 0.757E+01 0.803E+01   -.179E+01 -.754E+01 -.817E+01   0.370E+00 -.302E-01 0.122E+00   -.478E-03 -.140E-02 -.785E-03
   -.757E+01 -.153E+01 0.783E+01   0.753E+01 0.198E+01 -.792E+01   0.297E-01 -.407E+00 0.938E-01   0.836E-03 0.816E-03 0.178E-03
   -.915E-01 -.361E-01 -.232E+01   0.996E-01 0.560E-01 0.258E+01   -.483E-02 -.362E-01 -.232E+00   -.424E-03 -.379E-02 0.501E-03
   -.817E+01 0.806E+01 -.724E+01   0.813E+01 -.799E+01 0.797E+01   0.377E-01 -.510E-01 -.633E+00   0.198E-03 -.736E-03 0.900E-04
   -.409E+02 -.527E+01 -.394E+02   0.418E+02 0.525E+01 0.401E+02   -.743E+00 0.196E-01 -.553E+00   0.160E-03 -.140E-02 -.716E-03
   0.169E+00 -.336E+00 0.321E+01   -.168E+00 0.350E+00 -.335E+01   -.139E-02 -.269E-01 0.118E+00   0.488E-03 0.170E-02 0.237E-03
   0.396E+02 -.398E+02 0.929E+01   -.403E+02 0.406E+02 -.959E+01   0.661E+00 -.645E+00 0.251E+00   0.319E-03 0.154E-02 -.275E-03
   0.108E+02 0.282E+02 0.271E+02   -.116E+02 -.281E+02 -.273E+02   0.738E+00 -.342E-01 0.119E+00   -.329E-03 0.678E-03 -.846E-03
   0.757E+01 0.158E+01 0.773E+01   -.757E+01 -.208E+01 -.783E+01   0.403E-02 0.435E+00 0.940E-01   0.463E-03 -.129E-02 -.153E-03
   -.143E+01 -.748E+01 0.785E+01   0.187E+01 0.746E+01 -.796E+01   -.387E+00 0.101E-01 0.108E+00   0.697E-03 -.131E-02 -.692E-04
   0.219E+00 -.618E+00 -.548E+01   -.223E+00 0.677E+00 0.680E+01   -.327E-02 -.712E-01 -.114E+01   -.714E-04 0.171E-02 -.641E-03
   0.731E+01 0.700E+01 0.113E+01   -.728E+01 -.692E+01 -.143E+01   -.147E-01 -.710E-01 0.263E+00   0.212E-03 -.969E-03 0.409E-03
   0.322E+00 -.234E+00 0.739E+00   -.338E+00 0.250E+00 -.824E+00   0.112E-01 -.340E-01 0.723E-01   -.730E-04 -.320E-02 0.968E-03
   -.685E+01 -.767E+01 0.802E+00   0.676E+01 0.764E+01 -.106E+01   0.811E-01 0.156E-01 0.222E+00   -.240E-03 0.743E-03 0.139E-03
   0.405E+02 0.545E+01 -.390E+02   -.414E+02 -.541E+01 0.395E+02   0.716E+00 -.498E-01 -.483E+00   -.371E-05 -.207E-02 0.260E-02
   -.646E+01 0.726E+01 -.700E+01   0.701E+01 -.716E+01 0.683E+01   -.472E+00 -.952E-01 0.153E+00   -.332E-03 -.712E-03 -.269E-03
   -.788E+01 0.668E+01 -.727E+01   0.785E+01 -.723E+01 0.713E+01   0.331E-01 0.471E+00 0.128E+00   -.621E-03 0.652E-04 0.190E-03
   -.102E+02 -.282E+02 0.267E+02   0.110E+02 0.282E+02 -.268E+02   -.705E+00 0.241E-01 0.820E-01   -.104E-04 0.794E-03 -.129E-02
   0.145E+00 -.289E+00 -.237E+01   -.150E+00 0.332E+00 0.265E+01   0.268E-02 -.602E-01 -.252E+00   -.105E-02 0.980E-03 -.693E-03
   0.831E+01 -.821E+01 -.719E+01   -.833E+01 0.820E+01 0.792E+01   0.133E-01 -.472E-02 -.632E+00   0.319E-03 0.691E-03 0.102E-03
   0.531E+01 0.409E+02 -.391E+02   -.526E+01 -.418E+02 0.397E+02   -.578E-01 0.737E+00 -.498E+00   0.645E-03 0.117E-03 -.412E-03
   0.727E+01 -.679E+01 -.662E+01   -.722E+01 0.736E+01 0.643E+01   -.392E-01 -.518E+00 0.174E+00   -.467E-04 0.978E-03 0.871E-03
   0.644E+01 -.802E+01 -.704E+01   -.695E+01 0.804E+01 0.688E+01   0.440E+00 -.207E-01 0.141E+00   0.391E-03 0.421E-03 0.755E-03
   -.570E+01 -.409E+02 -.394E+02   0.573E+01 0.418E+02 0.400E+02   -.186E-01 -.722E+00 -.520E+00   0.708E-03 0.129E-03 0.194E-02
   0.151E+02 -.155E+02 -.168E+02   -.144E+02 0.148E+02 0.162E+02   -.605E+00 0.572E+00 0.493E+00   -.196E-03 -.337E-03 0.157E-02
   0.550E-01 -.564E+00 -.176E+02   -.756E-01 0.629E+00 0.176E+02   0.153E-01 -.752E-01 -.220E-01   0.198E-03 -.718E-03 -.424E-04
   0.254E+01 -.184E+02 0.182E+01   -.248E+01 0.186E+02 -.183E+01   -.576E-01 -.222E+00 0.146E-01   0.165E-03 -.138E-03 -.756E-03
   -.185E+02 -.189E+02 -.136E+02   0.186E+02 0.190E+02 0.132E+02   -.788E-01 -.789E-01 0.358E+00   -.449E-03 0.105E-02 0.879E-03
   0.680E+00 0.417E+00 -.883E+02   -.729E+00 -.449E+00 0.895E+02   0.365E-01 0.199E-01 -.106E+01   -.419E-03 0.183E-03 -.674E-03
   0.186E+02 0.181E+02 -.146E+02   -.187E+02 -.181E+02 0.143E+02   0.110E+00 0.350E-01 0.291E+00   0.717E-03 -.138E-02 0.335E-03
   0.223E+00 -.580E+00 -.245E+01   -.228E+00 0.644E+00 0.240E+01   -.362E-02 -.763E-01 0.430E-01   0.648E-03 -.102E-02 -.394E-03
   -.195E+02 -.793E+02 0.201E+02   0.207E+02 0.793E+02 -.212E+02   -.103E+01 -.331E-01 0.959E+00   -.606E-03 0.186E-02 -.679E-03
   0.796E+02 0.202E+02 0.195E+02   -.796E+02 -.214E+02 -.205E+02   0.310E-01 0.108E+01 0.908E+00   -.146E-03 0.435E-03 -.109E-02
   -.214E+01 0.172E+02 0.192E+01   0.201E+01 -.173E+02 -.194E+01   0.112E+00 0.557E-01 0.928E-02   0.160E-03 -.252E-03 0.948E-03
   0.127E+02 -.124E+02 0.169E+02   -.122E+02 0.118E+02 -.169E+02   -.451E+00 0.488E+00 -.451E-02   -.221E-03 0.127E-02 -.124E-02
   0.614E-01 -.356E+00 0.174E+02   -.693E-01 0.406E+00 -.177E+02   0.644E-03 -.603E-01 0.250E+00   0.671E-04 -.860E-03 -.126E-03
   0.834E+00 0.806E-01 -.255E+01   -.860E+00 -.398E+00 0.283E+01   0.165E-01 0.257E+00 -.248E+00   0.198E-03 -.140E-02 0.985E-03
   -.151E+02 0.158E+02 -.161E+02   0.144E+02 -.152E+02 0.155E+02   0.623E+00 -.580E+00 0.540E+00   0.788E-03 -.179E-02 -.117E-03
   0.345E+00 0.102E+00 -.175E+02   -.362E+00 -.137E+00 0.175E+02   0.105E-01 0.114E-01 -.655E-02   0.134E-02 0.155E-02 -.482E-03
   -.793E+02 -.195E+02 0.196E+02   0.793E+02 0.206E+02 -.207E+02   -.315E-01 -.104E+01 0.925E+00   -.817E-04 -.449E-03 -.410E-03
   0.199E+02 0.797E+02 0.199E+02   -.211E+02 -.798E+02 -.209E+02   0.106E+01 0.283E-01 0.946E+00   0.461E-03 0.905E-03 0.333E-03
   0.176E+02 -.223E+01 0.154E+01   -.178E+02 0.208E+01 -.153E+01   0.156E+00 0.121E+00 -.136E-01   0.153E-03 0.250E-02 -.941E-03
   -.148E+01 -.187E+01 -.999E+00   -.106E+00 0.283E+00 0.275E+01   0.139E+01 0.138E+01 -.153E+01   -.377E-03 -.138E-03 -.219E-03
   -.163E+00 0.831E-01 0.728E+02   0.173E+00 -.829E-01 -.719E+02   -.114E-01 -.808E-02 -.784E+00   -.993E-03 0.216E-02 -.819E-03
   0.123E+01 0.198E+01 -.133E+01   0.410E+00 -.422E+00 0.313E+01   -.143E+01 -.136E+01 -.156E+01   0.559E-04 -.113E-03 -.478E-03
   0.511E-01 -.463E+00 -.430E+01   -.326E-01 0.493E+00 0.500E+01   -.202E-01 -.442E-01 -.605E+00   0.552E-03 -.109E-02 0.207E-03
   -.224E+01 -.188E+02 -.180E+01   0.238E+01 0.191E+02 0.179E+01   -.118E+00 -.208E+00 0.839E-02   -.224E-03 0.601E-03 0.161E-03
   0.180E+02 0.207E+01 -.210E+01   -.182E+02 -.216E+01 0.212E+01   0.139E+00 0.645E-01 -.186E-01   -.805E-03 -.170E-03 -.999E-03
   -.119E+01 -.681E+00 -.262E+01   0.125E+01 0.106E+01 0.290E+01   -.583E-01 -.341E+00 -.240E+00   0.358E-03 -.372E-02 -.430E-03
   -.178E+02 0.224E+01 0.226E+01   0.180E+02 -.215E+01 -.234E+01   -.135E+00 -.905E-01 0.589E-01   0.228E-03 0.293E-03 0.142E-02
   -.132E+02 0.129E+02 0.169E+02   0.127E+02 -.123E+02 -.170E+02   0.424E+00 -.463E+00 0.204E-01   0.464E-03 0.397E-03 -.221E-03
   -.362E+00 -.259E+00 0.178E+02   0.414E+00 0.275E+00 -.181E+02   -.449E-01 -.309E-01 0.286E+00   -.107E-02 0.162E-02 -.652E-03
   -.184E+02 -.245E+01 -.198E+01   0.185E+02 0.262E+01 0.199E+01   -.159E+00 -.159E+00 -.776E-02   -.755E-05 -.265E-03 0.139E-02
   0.234E+01 0.182E+02 -.196E+01   -.245E+01 -.183E+02 0.197E+01   0.100E+00 0.118E+00 -.397E-02   -.121E-02 0.678E-04 -.145E-02
   -.934E+00 -.143E+01 -.259E+01   0.132E+01 0.151E+01 0.287E+01   -.330E+00 -.812E-01 -.253E+00   0.352E-04 0.810E-03 -.732E-03
   0.295E+00 0.677E+00 -.219E+01   -.626E+00 -.680E+00 0.242E+01   0.293E+00 -.179E-01 -.203E+00   -.865E-03 0.495E-03 0.344E-03
 -----------------------------------------------------------------------------------------------
   -.511E-01 0.116E+01 0.495E+01   0.320E-12 -.854E-13 -.404E-13   0.321E-01 -.176E+01 -.278E+01   -.283E-03 0.779E-03 -.235E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36539      0.03151     -0.01282         0.003523      0.003635      0.000317
      8.06060      2.72480     -0.01306         0.000436     -0.002812      0.005127
      8.05999      0.03076      2.67864         0.005154      0.003788     -0.002071
      0.00641      0.03204      0.00161         0.000096      0.000313      0.002911
      2.68613      2.71316     -0.01943         0.001968      0.003618      0.000949
      5.37837      5.40585     -0.01803         0.000552     -0.002608      0.002620
      8.05683      8.08307      0.00239         0.001883     -0.006990      0.002599
      2.68432      0.03889      2.66500        -0.003092      0.002607      0.002619
      5.43097      2.66360      2.59220         0.001465      0.002736     -0.001784
      8.05459      5.40693      2.66588         0.002613     -0.001368     -0.000181
      5.37400      0.04710      5.35516         0.000016      0.005724     -0.002336
      8.04933      2.71953      5.35554         0.004585      0.005150     -0.003846
      8.05078      0.04161      8.04604         0.003646     -0.002253     -0.001253
      0.00428      5.39196     -0.01246        -0.002714     -0.007652      0.003257
      2.69835      8.08806     -0.01245        -0.001414     -0.001301      0.002761
      0.01094      2.70988      2.66482        -0.005637      0.002276      0.000484
      2.63439      5.46072      2.59243         0.000108     -0.002061      0.002900
      5.38019      8.08422      2.66620         0.005318      0.000545     -0.004207
     -0.01184      0.01458      5.35406         0.000197      0.003159     -0.001601
      2.58841      2.61603      5.43220        -0.007731      0.002951      0.001778
      5.47854      5.50979      5.43406         0.000975      0.003748     -0.000444
      8.07692      8.10632      5.35467         0.004081     -0.004199      0.000663
      2.69115      0.01486      8.05938        -0.004203      0.006307      0.000323
      5.37975      2.71436      8.02106        -0.001565      0.002495     -0.000311
      8.07689      5.40173      8.06004         0.002459     -0.004317     -0.003258
      0.00377      8.08738      2.67894         0.002306     -0.006192      0.004079
      0.01669      5.40122      5.35494        -0.004560     -0.002231      0.000410
      2.69074      8.07797      5.35611        -0.006498      0.001820     -0.001663
     -0.01175      2.71758      8.05868         0.000265      0.000147     -0.001222
      2.68537      5.40698      8.02117        -0.005585     -0.002188     -0.001764
      5.37309      8.10560      8.06018         0.000661      0.000868     -0.000268
      0.01294      8.07749      8.04628        -0.003187     -0.004950     -0.000655
      9.39850      4.05250      4.02126        -0.000294     -0.002931     -0.000765
      1.30196      6.79417      4.04821         0.002012      0.001511     -0.001432
      1.32937      4.03142      6.72978        -0.001426      0.000990      0.002147
      6.75788      6.79107      4.03448        -0.003632      0.006224      0.002755
      9.39819      9.41889      4.02161        -0.001023      0.000659     -0.003073
      1.31163      1.33609      4.03335        -0.003148     -0.004229     -0.000446
      6.73773      4.09516      6.73340        -0.005380      0.001019     -0.000515
      9.42230      6.73835      6.69917         0.000275      0.000627     -0.001158
      1.34997      9.39890      6.70160        -0.000141     -0.002307     -0.000938
      9.39723      4.05702      9.38269         0.007078     -0.006194      0.000341
      1.35845      6.72993      9.35171        -0.002109      0.010505      0.001359
      1.28477      4.02122      1.27597         0.002918      0.000160     -0.004005
      4.03252      9.42630      4.02105         0.003769      0.002207     -0.001501
      6.76526      1.33288      4.04642        -0.002089     -0.001342     -0.003127
      4.05899      6.76568      6.73420         0.003133      0.005755     -0.001617
      6.71156      9.45787      6.69850        -0.002358      0.002255     -0.002675
      9.37231      1.37828      6.69825        -0.001216     -0.002419      0.003958
      4.03110      4.05462      9.26658        -0.002475      0.001200     -0.000497
      6.71992      6.74538      9.39275         0.002358      0.001659      0.004561
      9.39662      9.42232      9.38425         0.001802     -0.006516      0.002636
      1.34525      1.36730      9.39167        -0.001899     -0.001152      0.002331
      6.78213      4.09799      1.27701        -0.005098      0.002236     -0.004240
      9.38043      6.73269      1.33924         0.002410      0.004867     -0.002773
      1.35157      9.44556      1.33924         0.001495     -0.002598     -0.001789
      4.00532      1.35587      6.73167         0.001355      0.002411     -0.001388
      4.03162      9.42199      9.38369         0.002331     -0.004642     -0.002393
      6.70682      1.38434      9.35002        -0.004584     -0.003650      0.005464
      4.07267      6.81168      1.27690        -0.002472      0.006360     -0.001100
      6.71154      9.40421      1.33869         0.002183     -0.003036     -0.001708
      9.41482      1.37423      1.33804         0.000783     -0.005167     -0.000369
      3.99129      1.31356      1.27592        -0.000194      0.000540     -0.000781
      6.75556      1.33233      1.28362        -0.001615      0.000886      0.001212
      9.39884      4.05249      1.34372         0.002562      0.001327     -0.003954
      9.39975      1.37371      4.01926         0.000503     -0.002070      0.004305
      1.34678      1.37472      1.34782         0.001440     -0.001560     -0.000123
      4.03322      4.06274      1.28643        -0.002226      0.001497     -0.001093
      6.71554      6.73911      1.34909        -0.002007      0.002368      0.003297
      9.39735      9.41842      1.33658        -0.002702     -0.001905     -0.002860
      3.98066      1.49259      4.05635         0.001546     -0.000707      0.003724
      6.60198      4.11885      4.05691        -0.005456      0.003498     -0.000679
      9.39831      6.73113      4.02076         0.003742      0.001361      0.000031
      6.69255      1.40764      6.68966        -0.004048     -0.005179     -0.001283
      9.39977      4.05775      6.70062        -0.002110     -0.002678     -0.000198
      9.39463      1.37219      9.38399         0.000398     -0.010267     -0.000683
      1.30646      6.78793      1.28566         0.001833      0.002372     -0.004675
      4.03302      9.42802      1.34367        -0.000373     -0.004291      0.000522
      1.46309      4.00784      4.05310         0.000896     -0.001441      0.001299
      4.08674      6.63235      4.05711         0.004053      0.006304      0.006151
      6.71023      9.43077      4.01939         0.000065      0.002576      0.001307
      1.31748      1.34222      6.72184        -0.000178      0.001081     -0.002446
      4.03315      4.06215      6.40961         0.002586      0.004828     -0.000552
      6.74869      6.78410      6.72424        -0.005692     -0.000119      0.002167
      9.39822      9.42357      6.70425        -0.000314     -0.001583     -0.001311
      4.03484      1.37546      9.36854         0.002478      0.003473     -0.000661
      6.71117      4.05629      9.36991         0.000160     -0.000119      0.000590
      9.40271      6.74099      9.38536        -0.000038     -0.007191      0.003240
      1.35325      9.42625      4.02083         0.006384     -0.000902     -0.001605
      1.37023      6.71881      6.69043         0.001889     -0.002220      0.000993
      4.03160      9.42589      6.70039         0.004766     -0.000708     -0.000347
      1.35129      4.05772      9.36778        -0.000408      0.001897      0.000555
      4.03106      6.73574      9.37007         0.001661      0.004974      0.000394
      6.71587      9.42736      9.38467        -0.000568     -0.000002     -0.003333
      1.34677      9.41666      9.38553         0.000291     -0.001265      0.001820
 -----------------------------------------------------------------------------------
    total drift:                                0.011859     -0.736203      0.045823


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.26013571 eV

  energy  without entropy=    -1021.26013571  energy(sigma->0) =    -1021.26013571

 d Force =-0.2652029E-06[-0.284E-05, 0.231E-05]  d Energy = 0.1840100E-05-0.211E-05
 d Force =-0.2299812E-01[-0.230E-01,-0.230E-01]  d Ewald  =-0.2299812E-01-0.539E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      4.0059: real time      4.0078


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0274: real time      0.0884
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64493.50 KBytes
  max/ min on nodes  :       4800.69       3671.62

    ORTHCH:  cpu time      0.2121: real time      0.2121
     LOOP+:  cpu time    186.3176: real time    186.5468


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2670: real time      0.2670
    SETDIJ:  cpu time      3.6921: real time      3.6940
     EDDAV:  cpu time     25.7713: real time     25.7906
       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     29.8090: real time     29.8302

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.2139753E-02  (-0.1385864E-01)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2529341 magnetization       0.0002226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.53642118
  -Hartree energ DENC   =    -10756.50092575
  -exchange      EXHF   =      2069.63896174
  -V(xc)+E(xc)   XCENC  =      1528.30549524
  PAW double counting   =     61011.30610721   -60403.42112649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16304471
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25799594 eV

  energy without entropy =    -1021.25799594  energy(sigma->0) =    -1021.25799594
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2949
    SETDIJ:  cpu time      3.7434: real time      3.7456
     EDDAV:  cpu time     27.2583: real time     27.2759
       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     31.3599: real time     31.3949

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.2113939E-02  (-0.8771542E-03)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2530270 magnetization       0.0002261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.53642118
  -Hartree energ DENC   =    -10756.50219298
  -exchange      EXHF   =      2069.63820255
  -V(xc)+E(xc)   XCENC  =      1528.30513245
  PAW double counting   =     61011.29917413   -60403.41419256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16277030
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26010988 eV

  energy without entropy =    -1021.26010988  energy(sigma->0) =    -1021.26010988
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2951
    SETDIJ:  cpu time      3.7090: real time      3.7105
     EDDAV:  cpu time     27.7456: real time     27.7662
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0761: real time      0.0761
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8116: real time     31.8502

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1312964E-03  (-0.7439607E-04)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2530513 magnetization       0.0001855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.53642118
  -Hartree energ DENC   =    -10756.50496016
  -exchange      EXHF   =      2069.63942966
  -V(xc)+E(xc)   XCENC  =      1528.30534227
  PAW double counting   =     61011.30552527   -60403.42032071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16179434
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26024117 eV

  energy without entropy =    -1021.26024117  energy(sigma->0) =    -1021.26024117
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2946
    SETDIJ:  cpu time      3.7039: real time      3.7058
     EDDAV:  cpu time     28.0497: real time     28.0681
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0759: real time      0.0759
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1101: real time     32.1466

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.5143625E-05  (-0.1418259E-04)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2529694 magnetization       0.0001511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.53642118
  -Hartree energ DENC   =    -10756.50495209
  -exchange      EXHF   =      2069.63992237
  -V(xc)+E(xc)   XCENC  =      1528.30546725
  PAW double counting   =     61011.31052799   -60403.42526074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16247764
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26023603 eV

  energy without entropy =    -1021.26023603  energy(sigma->0) =    -1021.26023603
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2947
    SETDIJ:  cpu time      3.6990: real time      3.7002
     EDDAV:  cpu time     27.9785: real time     27.9986
       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     32.0349: real time     32.0728

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.9850432E-06  (-0.5134156E-05)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2529826 magnetization       0.0001535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.53642118
  -Hartree energ DENC   =    -10756.50363416
  -exchange      EXHF   =      2069.63953156
  -V(xc)+E(xc)   XCENC  =      1528.30539824
  PAW double counting   =     61011.32031444   -60403.43530379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16308012
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26023701 eV

  energy without entropy =    -1021.26023701  energy(sigma->0) =    -1021.26023701
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2930: real time      0.2936
    SETDIJ:  cpu time      3.7009: real time      3.7023
     EDDAV:  cpu time     27.4384: real time     27.4572
       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     31.5108: real time     31.5315

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.3972618E-06  (-0.1829727E-05)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2529844 magnetization       0.0001610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.53642118
  -Hartree energ DENC   =    -10756.50466260
  -exchange      EXHF   =      2069.64000702
  -V(xc)+E(xc)   XCENC  =      1528.30544367
  PAW double counting   =     61011.32744424   -60403.44248489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16252167
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26023741 eV

  energy without entropy =    -1021.26023741  energy(sigma->0) =    -1021.26023741
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2773: real time      0.2948
    SETDIJ:  cpu time      3.7094: real time      3.7116
     EDDAV:  cpu time     26.2706: real time     26.2877
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.2584: real time     30.2951

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.4067183E-06  (-0.6566391E-06)
 number of electron     762.0000051 magnetization       0.0000000
 augmentation part      -16.2529844 magnetization       0.0001610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.53642118
  -Hartree energ DENC   =    -10756.50504723
  -exchange      EXHF   =      2069.63980478
  -V(xc)+E(xc)   XCENC  =      1528.30543915
  PAW double counting   =     61011.32871413   -60403.44374735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16193812
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26023782 eV

  energy without entropy =    -1021.26023782  energy(sigma->0) =    -1021.26023782
  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 -73.5944       2 -73.5967       3 -73.6165       4 -73.6570       5 -73.6568
       6 -73.6480       7 -73.6604       8 -73.6482       9 -69.8340      10 -73.6490
      11 -73.7359      12 -73.7384      13 -73.6850      14 -73.5960      15 -73.5935
      16 -73.6495      17 -69.8344      18 -73.6431      19 -73.6596      20 -73.5257
      21 -73.5254      22 -73.6549      23 -73.6772      24 -73.7032      25 -73.6751
      26 -73.6130      27 -73.7350      28 -73.7349      29 -73.6790      30 -73.7075
      31 -73.6743      32 -73.6794      33 -61.2892      34 -61.1729      35 -61.3266
      36 -61.3046      37 -61.3773      38 -61.3063      39 -61.3262      40 -61.2500
      41 -61.2558      42 -61.3705      43 -61.2140      44 -61.1400      45 -61.2837
      46 -61.1734      47 -61.3285      48 -61.2532      49 -61.2556      50 -61.2991
      51 -61.2671      52 -61.2186      53 -61.2676      54 -61.1381      55 -61.2228
      56 -61.2207      57 -61.3254      58 -61.3757      59 -61.2165      60 -61.1377
      61 -61.2250      62 -61.2245      63 -61.1403      64 -61.2844      65 -61.1794
      66 -61.2127      67 -61.2393      68 -61.0218      69 -61.2350      70 -61.2800
      71 -61.1530      72 -61.1511      73 -61.2098      74 -61.3324      75 -61.2543
      76 -61.2981      77 -61.2849      78 -61.1782      79 -61.1455      80 -61.1508
      81 -61.2134      82 -61.4824      83 -61.2533      84 -61.4848      85 -61.3183
      86 -61.2098      87 -61.2091      88 -61.2990      89 -61.2132      90 -61.3259
      91 -61.2537      92 -61.2152      93 -61.2088      94 -61.2962      95 -61.2963



 E-fermi :   7.9385     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9385225121

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5293      1.00000
      2     -30.3873      1.00000
      3     -30.3862      1.00000
      4     -30.3784      1.00000
      5     -30.3754      1.00000
      6     -30.3718      1.00000
      7     -30.3422      1.00000
      8     -30.3174      1.00000
      9     -30.3134      1.00000
     10     -30.3115      1.00000
     11     -30.3097      1.00000
     12     -30.3014      1.00000
     13     -30.2989      1.00000
     14     -30.2856      1.00000
     15     -30.2812      1.00000
     16     -30.2776      1.00000
     17     -30.2711      1.00000
     18     -30.2634      1.00000
     19     -30.2614      1.00000
     20     -30.2576      1.00000
     21     -30.2515      1.00000
     22     -30.2261      1.00000
     23     -30.2192      1.00000
     24     -30.2111      1.00000
     25     -30.2070      1.00000
     26     -30.1916      1.00000
     27     -30.1889      1.00000
     28     -30.1851      1.00000
     29     -30.1776      1.00000
     30     -30.1644      1.00000
     31     -28.3552      1.00000
     32     -27.9272      1.00000
     33     -16.1034      1.00000
     34     -16.0431      1.00000
     35     -16.0385      1.00000
     36     -15.7732      1.00000
     37     -15.6935      1.00000
     38     -15.6855      1.00000
     39     -15.6777      1.00000
     40     -15.4100      1.00000
     41     -15.3114      1.00000
     42     -15.2958      1.00000
     43     -15.2805      1.00000
     44     -15.2731      1.00000
     45     -15.2546      1.00000
     46     -15.2496      1.00000
     47     -15.2387      1.00000
     48     -15.2122      1.00000
     49     -15.1810      1.00000
     50     -15.1775      1.00000
     51     -15.1629      1.00000
     52     -15.1620      1.00000
     53     -15.1573      1.00000
     54     -15.1470      1.00000
     55     -15.1415      1.00000
     56     -15.1395      1.00000
     57     -15.1390      1.00000
     58     -15.1345      1.00000
     59     -15.1164      1.00000
     60     -15.1053      1.00000
     61     -15.0995      1.00000
     62     -15.0946      1.00000
     63     -15.0751      1.00000
     64     -15.0161      1.00000
     65     -15.0074      1.00000
     66     -14.9257      1.00000
     67     -14.8962      1.00000
     68     -14.8719      1.00000
     69     -14.5862      1.00000
     70     -14.4438      1.00000
     71     -14.4407      1.00000
     72     -14.4311      1.00000
     73     -14.3775      1.00000
     74     -14.3461      1.00000
     75     -14.3439      1.00000
     76     -14.3170      1.00000
     77     -14.2698      1.00000
     78     -14.2639      1.00000
     79     -14.2567      1.00000
     80     -14.2296      1.00000
     81     -13.8388      1.00000
     82     -13.2826      1.00000
     83     -13.1850      1.00000
     84     -13.1721      1.00000
     85     -13.1569      1.00000
     86     -13.1557      1.00000
     87     -13.1188      1.00000
     88     -13.1151      1.00000
     89     -12.9950      1.00000
     90     -12.7779      1.00000
     91     -12.7754      1.00000
     92     -12.7615      1.00000
     93     -12.7371      1.00000
     94     -12.7359      1.00000
     95     -12.3367      1.00000
     96     -12.0673      1.00000
     97     -12.0636      1.00000
     98     -12.0398      1.00000
     99     -12.0389      1.00000
    100     -12.0367      1.00000
    101     -12.0341      1.00000
    102     -12.0013      1.00000
    103     -11.9809      1.00000
    104     -11.9669      1.00000
    105     -11.9503      1.00000
    106     -11.8951      1.00000
    107     -11.8767      1.00000
    108     -11.7093      1.00000
    109     -11.7003      1.00000
    110     -11.6966      1.00000
    111     -11.6889      1.00000
    112     -11.6773      1.00000
    113     -11.6716      1.00000
    114     -11.6610      1.00000
    115     -11.6607      1.00000
    116     -11.6604      1.00000
    117     -11.6473      1.00000
    118     -11.6377      1.00000
    119     -11.6233      1.00000
    120     -11.6225      1.00000
    121     -11.6148      1.00000
    122     -11.6131      1.00000
    123     -11.6064      1.00000
    124     -11.6041      1.00000
    125     -11.6003      1.00000
    126     -11.5936      1.00000
    127     -11.5932      1.00000
    128     -11.5908      1.00000
    129     -11.5900      1.00000
    130     -11.5882      1.00000
    131     -11.5808      1.00000
    132     -11.5655      1.00000
    133     -11.5617      1.00000
    134     -11.3988      1.00000
    135     -11.3834      1.00000
    136     -11.3474      1.00000
    137     -11.3244      1.00000
    138     -11.0425      1.00000
    139     -11.0010      1.00000
    140     -10.9326      1.00000
    141     -10.9288      1.00000
    142     -10.6869      1.00000
    143     -10.3801      1.00000
    144     -10.0777      1.00000
    145     -10.0725      1.00000
    146     -10.0516      1.00000
    147     -10.0288      1.00000
    148     -10.0153      1.00000
    149      -9.9827      1.00000
    150      -9.9622      1.00000
    151      -9.9378      1.00000
    152      -9.9350      1.00000
    153      -9.9112      1.00000
    154      -9.8475      1.00000
    155      -9.6510      1.00000
    156      -9.6078      1.00000
    157      -9.5709      1.00000
    158      -9.5657      1.00000
    159      -9.5586      1.00000
    160      -9.5183      1.00000
    161      -9.5090      1.00000
    162      -9.4989      1.00000
    163      -9.4967      1.00000
    164      -9.4439      1.00000
    165      -9.4333      1.00000
    166      -9.4280      1.00000
    167      -9.4183      1.00000
    168      -9.3706      1.00000
    169      -9.3685      1.00000
    170      -9.3530      1.00000
    171      -9.2928      1.00000
    172      -9.2902      1.00000
    173      -9.2739      1.00000
    174      -9.2512      1.00000
    175      -9.2415      1.00000
    176      -9.2301      1.00000
    177      -9.2124      1.00000
    178      -9.1614      1.00000
    179      -9.0224      1.00000
    180      -9.0195      1.00000
    181      -9.0113      1.00000
    182      -8.8716      1.00000
    183      -8.8708      1.00000
    184      -8.7869      1.00000
    185      -8.6083      1.00000
    186      -8.4321      1.00000
    187      -8.4109      1.00000
    188      -8.4089      1.00000
    189      -7.7814      1.00000
    190      -7.6761      1.00000
    191      -7.6687      1.00000
    192       0.2617      1.00000
    193       0.2632      1.00000
    194       0.2681      1.00000
    195       0.2694      1.00000
    196       0.2758      1.00000
    197       0.2869      1.00000
    198       1.1707      1.00000
    199       1.1893      1.00000
    200       1.1931      1.00000
    201       1.2024      1.00000
    202       1.2205      1.00000
    203       1.2504      1.00000
    204       1.2528      1.00000
    205       1.2566      1.00000
    206       1.2613      1.00000
    207       1.2625      1.00000
    208       1.2894      1.00000
    209       1.3237      1.00000
    210       1.3266      1.00000
    211       1.3320      1.00000
    212       1.3436      1.00000
    213       1.3457      1.00000
    214       1.3520      1.00000
    215       1.3592      1.00000
    216       1.3745      1.00000
    217       1.3753      1.00000
    218       1.3867      1.00000
    219       1.4040      1.00000
    220       1.4252      1.00000
    221       1.4600      1.00000
    222       1.4629      1.00000
    223       1.4679      1.00000
    224       1.5882      1.00000
    225       1.5934      1.00000
    226       1.6028      1.00000
    227       1.6308      1.00000
    228       1.6328      1.00000
    229       1.6385      1.00000
    230       1.6405      1.00000
    231       1.6458      1.00000
    232       1.6748      1.00000
    233       1.6783      1.00000
    234       1.6828      1.00000
    235       1.6854      1.00000
    236       1.6949      1.00000
    237       1.6962      1.00000
    238       1.7195      1.00000
    239       1.7226      1.00000
    240       1.7269      1.00000
    241       1.7289      1.00000
    242       1.7428      1.00000
    243       1.7463      1.00000
    244       1.7937      1.00000
    245       1.8153      1.00000
    246       1.8212      1.00000
    247       1.8618      1.00000
    248       1.8726      1.00000
    249       1.8987      1.00000
    250       1.9136      1.00000
    251       1.9815      1.00000
    252       1.9864      1.00000
    253       2.0115      1.00000
    254       2.0152      1.00000
    255       2.0296      1.00000
    256       2.0403      1.00000
    257       2.0971      1.00000
    258       2.1061      1.00000
    259       2.1314      1.00000
    260       2.1503      1.00000
    261       2.1877      1.00000
    262       2.1907      1.00000
    263       2.2428      1.00000
    264       2.2512      1.00000
    265       2.2546      1.00000
    266       2.4907      1.00000
    267       2.4994      1.00000
    268       2.5072      1.00000
    269       2.5122      1.00000
    270       2.5164      1.00000
    271       2.5204      1.00000
    272       2.5418      1.00000
    273       2.5505      1.00000
    274       2.5653      1.00000
    275       2.6674      1.00000
    276       2.6887      1.00000
    277       2.6982      1.00000
    278       2.8857      1.00000
    279       2.9640      1.00000
    280       2.9745      1.00000
    281       2.9810      1.00000
    282       3.0051      1.00000
    283       3.0181      1.00000
    284       3.0359      1.00000
    285       3.0459      1.00000
    286       3.0741      1.00000
    287       3.0871      1.00000
    288       3.1176      1.00000
    289       3.1338      1.00000
    290       3.1359      1.00000
    291       3.1639      1.00000
    292       3.1842      1.00000
    293       3.1946      1.00000
    294       3.2024      1.00000
    295       3.2190      1.00000
    296       3.2375      1.00000
    297       3.2409      1.00000
    298       3.2727      1.00000
    299       3.2786      1.00000
    300       3.2838      1.00000
    301       3.3029      1.00000
    302       3.3084      1.00000
    303       3.3103      1.00000
    304       3.3250      1.00000
    305       3.3298      1.00000
    306       3.3352      1.00000
    307       3.3401      1.00000
    308       3.3636      1.00000
    309       3.3655      1.00000
    310       3.3789      1.00000
    311       3.3827      1.00000
    312       3.3902      1.00000
    313       3.4457      1.00000
    314       3.4500      1.00000
    315       3.4611      1.00000
    316       3.4624      1.00000
    317       3.4730      1.00000
    318       3.5224      1.00000
    319       3.5241      1.00000
    320       3.5340      1.00000
    321       3.5536      1.00000
    322       3.5808      1.00000
    323       3.6038      1.00000
    324       3.6138      1.00000
    325       3.6244      1.00000
    326       3.6308      1.00000
    327       3.6712      1.00000
    328       3.7140      1.00000
    329       3.7229      1.00000
    330       3.7375      1.00000
    331       3.7503      1.00000
    332       3.7916      1.00000
    333       3.7940      1.00000
    334       3.8046      1.00000
    335       3.8420      1.00000
    336       3.8468      1.00000
    337       3.8511      1.00000
    338       3.8723      1.00000
    339       3.8764      1.00000
    340       3.8809      1.00000
    341       3.8840      1.00000
    342       3.9059      1.00000
    343       3.9073      1.00000
    344       3.9080      1.00000
    345       3.9109      1.00000
    346       3.9148      1.00000
    347       3.9368      1.00000
    348       3.9456      1.00000
    349       3.9482      1.00000
    350       3.9833      1.00000
    351       4.0007      1.00000
    352       4.0061      1.00000
    353       4.0162      1.00000
    354       4.0961      1.00000
    355       4.1052      1.00000
    356       4.1099      1.00000
    357       4.3192      1.00000
    358       4.3620      1.00000
    359       4.3936      1.00000
    360       4.4053      1.00000
    361       4.4063      1.00000
    362       4.4213      1.00000
    363       4.4418      1.00000
    364       4.4509      1.00000
    365       4.4636      1.00000
    366       4.4672      1.00000
    367       4.4696      1.00000
    368       4.4843      1.00000
    369       4.6443      1.00000
    370       4.6453      1.00000
    371       4.6527      1.00000
    372       4.7090      1.00000
    373       4.7271      1.00000
    374       4.7290      1.00000
    375       4.7298      1.00000
    376       4.7421      1.00000
    377       4.7630      1.00000
    378       4.7760      1.00000
    379       4.7809      1.00000
    380       4.7894      1.00000
    381       7.7078      1.00000
    382       8.4644      0.00000
    383       8.4670      0.00000
    384       8.4820      0.00000
    385       8.4941      0.00000
    386       8.5514      0.00000
    387       8.5647      0.00000
    388       8.5650      0.00000
    389       8.5707      0.00000
    390       8.5714      0.00000
    391       8.5876      0.00000
    392       8.6214      0.00000
    393       8.6298      0.00000
    394       8.6392      0.00000
    395       8.6428      0.00000
    396       8.6430      0.00000
    397       8.6488      0.00000
    398       8.6525      0.00000
    399       8.6534      0.00000
    400       8.6543      0.00000
    401       8.6558      0.00000
    402       8.6590      0.00000
    403       8.6744      0.00000
    404       8.6781      0.00000
    405       8.6804      0.00000
    406       8.6831      0.00000
    407       8.6961      0.00000
    408       8.7029      0.00000
    409       8.7122      0.00000
    410       8.7146      0.00000
    411       8.7379      0.00000
    412       8.7448      0.00000
    413       8.7558      0.00000
    414       8.7627      0.00000
    415       8.7692      0.00000
    416       8.7702      0.00000
    417       8.7712      0.00000
    418       8.7743      0.00000
    419       8.7763      0.00000
    420       8.7770      0.00000
    421       8.7804      0.00000
    422       8.7837      0.00000
    423       8.7847      0.00000
    424       8.7862      0.00000
    425       8.7883      0.00000
    426       8.7893      0.00000
    427       8.7916      0.00000
    428       8.7921      0.00000
    429       8.7952      0.00000
    430       8.8024      0.00000
    431       8.8083      0.00000
    432       8.8130      0.00000
    433       8.8200      0.00000
    434       8.8214      0.00000
    435       8.8246      0.00000
    436       8.8308      0.00000
    437       8.8390      0.00000
    438       8.8441      0.00000
    439       8.8550      0.00000
    440       8.8562      0.00000
    441       8.8655      0.00000
    442       8.8666      0.00000
    443       8.8734      0.00000
    444       8.8791      0.00000
    445       8.8803      0.00000
    446       8.8862      0.00000
    447       8.8866      0.00000
    448       8.8874      0.00000
    449       8.8958      0.00000
    450       8.9020      0.00000
    451       8.9038      0.00000
    452       8.9286      0.00000
    453       8.9362      0.00000
    454       8.9504      0.00000
    455       8.9516      0.00000
    456       8.9612      0.00000
    457       8.9633      0.00000
    458       8.9656      0.00000
    459       8.9716      0.00000
    460       8.9744      0.00000
    461       8.9775      0.00000
    462       8.9792      0.00000
    463       8.9815      0.00000
    464       8.9845      0.00000
 Fermi energy:         7.9385225121

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5293      1.00000
      2     -30.3873      1.00000
      3     -30.3862      1.00000
      4     -30.3784      1.00000
      5     -30.3754      1.00000
      6     -30.3718      1.00000
      7     -30.3422      1.00000
      8     -30.3173      1.00000
      9     -30.3134      1.00000
     10     -30.3114      1.00000
     11     -30.3097      1.00000
     12     -30.3014      1.00000
     13     -30.2989      1.00000
     14     -30.2856      1.00000
     15     -30.2812      1.00000
     16     -30.2776      1.00000
     17     -30.2706      1.00000
     18     -30.2629      1.00000
     19     -30.2621      1.00000
     20     -30.2577      1.00000
     21     -30.2516      1.00000
     22     -30.2261      1.00000
     23     -30.2192      1.00000
     24     -30.2111      1.00000
     25     -30.2070      1.00000
     26     -30.1912      1.00000
     27     -30.1889      1.00000
     28     -30.1851      1.00000
     29     -30.1780      1.00000
     30     -30.1644      1.00000
     31     -28.3557      1.00000
     32     -27.9269      1.00000
     33     -16.1034      1.00000
     34     -16.0431      1.00000
     35     -16.0385      1.00000
     36     -15.7732      1.00000
     37     -15.6935      1.00000
     38     -15.6855      1.00000
     39     -15.6777      1.00000
     40     -15.4100      1.00000
     41     -15.3114      1.00000
     42     -15.2957      1.00000
     43     -15.2805      1.00000
     44     -15.2733      1.00000
     45     -15.2544      1.00000
     46     -15.2498      1.00000
     47     -15.2387      1.00000
     48     -15.2122      1.00000
     49     -15.1810      1.00000
     50     -15.1775      1.00000
     51     -15.1629      1.00000
     52     -15.1620      1.00000
     53     -15.1573      1.00000
     54     -15.1470      1.00000
     55     -15.1415      1.00000
     56     -15.1394      1.00000
     57     -15.1391      1.00000
     58     -15.1346      1.00000
     59     -15.1164      1.00000
     60     -15.1053      1.00000
     61     -15.0993      1.00000
     62     -15.0946      1.00000
     63     -15.0751      1.00000
     64     -15.0161      1.00000
     65     -15.0073      1.00000
     66     -14.9251      1.00000
     67     -14.8967      1.00000
     68     -14.8720      1.00000
     69     -14.5862      1.00000
     70     -14.4439      1.00000
     71     -14.4407      1.00000
     72     -14.4311      1.00000
     73     -14.3774      1.00000
     74     -14.3461      1.00000
     75     -14.3439      1.00000
     76     -14.3170      1.00000
     77     -14.2688      1.00000
     78     -14.2640      1.00000
     79     -14.2577      1.00000
     80     -14.2295      1.00000
     81     -13.8389      1.00000
     82     -13.2826      1.00000
     83     -13.1850      1.00000
     84     -13.1722      1.00000
     85     -13.1568      1.00000
     86     -13.1558      1.00000
     87     -13.1188      1.00000
     88     -13.1151      1.00000
     89     -12.9950      1.00000
     90     -12.7779      1.00000
     91     -12.7750      1.00000
     92     -12.7619      1.00000
     93     -12.7371      1.00000
     94     -12.7359      1.00000
     95     -12.3367      1.00000
     96     -12.0673      1.00000
     97     -12.0636      1.00000
     98     -12.0396      1.00000
     99     -12.0395      1.00000
    100     -12.0360      1.00000
    101     -12.0343      1.00000
    102     -12.0013      1.00000
    103     -11.9810      1.00000
    104     -11.9670      1.00000
    105     -11.9503      1.00000
    106     -11.8951      1.00000
    107     -11.8767      1.00000
    108     -11.7093      1.00000
    109     -11.7003      1.00000
    110     -11.6967      1.00000
    111     -11.6888      1.00000
    112     -11.6773      1.00000
    113     -11.6716      1.00000
    114     -11.6612      1.00000
    115     -11.6606      1.00000
    116     -11.6604      1.00000
    117     -11.6473      1.00000
    118     -11.6377      1.00000
    119     -11.6233      1.00000
    120     -11.6225      1.00000
    121     -11.6147      1.00000
    122     -11.6131      1.00000
    123     -11.6063      1.00000
    124     -11.6041      1.00000
    125     -11.6002      1.00000
    126     -11.5935      1.00000
    127     -11.5930      1.00000
    128     -11.5909      1.00000
    129     -11.5904      1.00000
    130     -11.5881      1.00000
    131     -11.5809      1.00000
    132     -11.5656      1.00000
    133     -11.5617      1.00000
    134     -11.3987      1.00000
    135     -11.3835      1.00000
    136     -11.3478      1.00000
    137     -11.3240      1.00000
    138     -11.0423      1.00000
    139     -10.9994      1.00000
    140     -10.9338      1.00000
    141     -10.9290      1.00000
    142     -10.6865      1.00000
    143     -10.3809      1.00000
    144     -10.0778      1.00000
    145     -10.0725      1.00000
    146     -10.0515      1.00000
    147     -10.0287      1.00000
    148     -10.0157      1.00000
    149      -9.9830      1.00000
    150      -9.9631      1.00000
    151      -9.9370      1.00000
    152      -9.9358      1.00000
    153      -9.9100      1.00000
    154      -9.8477      1.00000
    155      -9.6501      1.00000
    156      -9.6079      1.00000
    157      -9.5709      1.00000
    158      -9.5656      1.00000
    159      -9.5583      1.00000
    160      -9.5180      1.00000
    161      -9.5091      1.00000
    162      -9.4987      1.00000
    163      -9.4966      1.00000
    164      -9.4446      1.00000
    165      -9.4337      1.00000
    166      -9.4282      1.00000
    167      -9.4178      1.00000
    168      -9.3706      1.00000
    169      -9.3683      1.00000
    170      -9.3530      1.00000
    171      -9.2947      1.00000
    172      -9.2887      1.00000
    173      -9.2740      1.00000
    174      -9.2523      1.00000
    175      -9.2415      1.00000
    176      -9.2288      1.00000
    177      -9.2127      1.00000
    178      -9.1614      1.00000
    179      -9.0230      1.00000
    180      -9.0181      1.00000
    181      -9.0132      1.00000
    182      -8.8734      1.00000
    183      -8.8693      1.00000
    184      -8.7852      1.00000
    185      -8.6093      1.00000
    186      -8.4319      1.00000
    187      -8.4112      1.00000
    188      -8.4081      1.00000
    189      -7.7814      1.00000
    190      -7.6761      1.00000
    191      -7.6687      1.00000
    192       0.2618      1.00000
    193       0.2631      1.00000
    194       0.2681      1.00000
    195       0.2694      1.00000
    196       0.2757      1.00000
    197       0.2869      1.00000
    198       1.1706      1.00000
    199       1.1898      1.00000
    200       1.1927      1.00000
    201       1.2025      1.00000
    202       1.2204      1.00000
    203       1.2505      1.00000
    204       1.2529      1.00000
    205       1.2565      1.00000
    206       1.2612      1.00000
    207       1.2625      1.00000
    208       1.2894      1.00000
    209       1.3237      1.00000
    210       1.3266      1.00000
    211       1.3320      1.00000
    212       1.3436      1.00000
    213       1.3456      1.00000
    214       1.3521      1.00000
    215       1.3593      1.00000
    216       1.3745      1.00000
    217       1.3753      1.00000
    218       1.3867      1.00000
    219       1.4040      1.00000
    220       1.4252      1.00000
    221       1.4600      1.00000
    222       1.4635      1.00000
    223       1.4674      1.00000
    224       1.5882      1.00000
    225       1.5934      1.00000
    226       1.6029      1.00000
    227       1.6306      1.00000
    228       1.6328      1.00000
    229       1.6384      1.00000
    230       1.6407      1.00000
    231       1.6458      1.00000
    232       1.6748      1.00000
    233       1.6782      1.00000
    234       1.6829      1.00000
    235       1.6855      1.00000
    236       1.6950      1.00000
    237       1.6961      1.00000
    238       1.7195      1.00000
    239       1.7227      1.00000
    240       1.7269      1.00000
    241       1.7288      1.00000
    242       1.7428      1.00000
    243       1.7463      1.00000
    244       1.7937      1.00000
    245       1.8153      1.00000
    246       1.8212      1.00000
    247       1.8618      1.00000
    248       1.8725      1.00000
    249       1.8986      1.00000
    250       1.9136      1.00000
    251       1.9815      1.00000
    252       1.9864      1.00000
    253       2.0115      1.00000
    254       2.0152      1.00000
    255       2.0296      1.00000
    256       2.0404      1.00000
    257       2.0970      1.00000
    258       2.1060      1.00000
    259       2.1314      1.00000
    260       2.1505      1.00000
    261       2.1877      1.00000
    262       2.1907      1.00000
    263       2.2425      1.00000
    264       2.2513      1.00000
    265       2.2546      1.00000
    266       2.4907      1.00000
    267       2.4994      1.00000
    268       2.5074      1.00000
    269       2.5121      1.00000
    270       2.5164      1.00000
    271       2.5204      1.00000
    272       2.5418      1.00000
    273       2.5505      1.00000
    274       2.5653      1.00000
    275       2.6674      1.00000
    276       2.6884      1.00000
    277       2.6985      1.00000
    278       2.8857      1.00000
    279       2.9640      1.00000
    280       2.9745      1.00000
    281       2.9810      1.00000
    282       3.0051      1.00000
    283       3.0182      1.00000
    284       3.0359      1.00000
    285       3.0459      1.00000
    286       3.0741      1.00000
    287       3.0870      1.00000
    288       3.1172      1.00000
    289       3.1343      1.00000
    290       3.1358      1.00000
    291       3.1638      1.00000
    292       3.1841      1.00000
    293       3.1947      1.00000
    294       3.2025      1.00000
    295       3.2189      1.00000
    296       3.2384      1.00000
    297       3.2401      1.00000
    298       3.2726      1.00000
    299       3.2786      1.00000
    300       3.2837      1.00000
    301       3.3030      1.00000
    302       3.3086      1.00000
    303       3.3103      1.00000
    304       3.3254      1.00000
    305       3.3294      1.00000
    306       3.3350      1.00000
    307       3.3403      1.00000
    308       3.3635      1.00000
    309       3.3654      1.00000
    310       3.3791      1.00000
    311       3.3827      1.00000
    312       3.3901      1.00000
    313       3.4457      1.00000
    314       3.4500      1.00000
    315       3.4611      1.00000
    316       3.4624      1.00000
    317       3.4730      1.00000
    318       3.5224      1.00000
    319       3.5242      1.00000
    320       3.5340      1.00000
    321       3.5536      1.00000
    322       3.5808      1.00000
    323       3.6043      1.00000
    324       3.6138      1.00000
    325       3.6239      1.00000
    326       3.6308      1.00000
    327       3.6710      1.00000
    328       3.7140      1.00000
    329       3.7240      1.00000
    330       3.7365      1.00000
    331       3.7503      1.00000
    332       3.7916      1.00000
    333       3.7940      1.00000
    334       3.8045      1.00000
    335       3.8416      1.00000
    336       3.8483      1.00000
    337       3.8499      1.00000
    338       3.8724      1.00000
    339       3.8764      1.00000
    340       3.8809      1.00000
    341       3.8841      1.00000
    342       3.9056      1.00000
    343       3.9074      1.00000
    344       3.9083      1.00000
    345       3.9111      1.00000
    346       3.9145      1.00000
    347       3.9368      1.00000
    348       3.9457      1.00000
    349       3.9481      1.00000
    350       3.9834      1.00000
    351       4.0008      1.00000
    352       4.0060      1.00000
    353       4.0162      1.00000
    354       4.0961      1.00000
    355       4.1050      1.00000
    356       4.1102      1.00000
    357       4.3192      1.00000
    358       4.3620      1.00000
    359       4.3936      1.00000
    360       4.4052      1.00000
    361       4.4064      1.00000
    362       4.4212      1.00000
    363       4.4418      1.00000
    364       4.4507      1.00000
    365       4.4636      1.00000
    366       4.4675      1.00000
    367       4.4695      1.00000
    368       4.4843      1.00000
    369       4.6444      1.00000
    370       4.6454      1.00000
    371       4.6526      1.00000
    372       4.7090      1.00000
    373       4.7275      1.00000
    374       4.7288      1.00000
    375       4.7297      1.00000
    376       4.7421      1.00000
    377       4.7628      1.00000
    378       4.7763      1.00000
    379       4.7806      1.00000
    380       4.7895      1.00000
    381       7.7056      1.00000
    382       8.4644      0.00000
    383       8.4670      0.00000
    384       8.4821      0.00000
    385       8.4940      0.00000
    386       8.5515      0.00000
    387       8.5649      0.00000
    388       8.5653      0.00000
    389       8.5705      0.00000
    390       8.5713      0.00000
    391       8.5875      0.00000
    392       8.6215      0.00000
    393       8.6299      0.00000
    394       8.6393      0.00000
    395       8.6429      0.00000
    396       8.6430      0.00000
    397       8.6490      0.00000
    398       8.6527      0.00000
    399       8.6532      0.00000
    400       8.6547      0.00000
    401       8.6552      0.00000
    402       8.6589      0.00000
    403       8.6751      0.00000
    404       8.6774      0.00000
    405       8.6804      0.00000
    406       8.6832      0.00000
    407       8.6959      0.00000
    408       8.7033      0.00000
    409       8.7119      0.00000
    410       8.7150      0.00000
    411       8.7379      0.00000
    412       8.7449      0.00000
    413       8.7560      0.00000
    414       8.7628      0.00000
    415       8.7691      0.00000
    416       8.7703      0.00000
    417       8.7713      0.00000
    418       8.7741      0.00000
    419       8.7763      0.00000
    420       8.7769      0.00000
    421       8.7804      0.00000
    422       8.7836      0.00000
    423       8.7848      0.00000
    424       8.7862      0.00000
    425       8.7883      0.00000
    426       8.7893      0.00000
    427       8.7918      0.00000
    428       8.7922      0.00000
    429       8.7952      0.00000
    430       8.8023      0.00000
    431       8.8083      0.00000
    432       8.8131      0.00000
    433       8.8198      0.00000
    434       8.8217      0.00000
    435       8.8246      0.00000
    436       8.8309      0.00000
    437       8.8392      0.00000
    438       8.8441      0.00000
    439       8.8552      0.00000
    440       8.8563      0.00000
    441       8.8654      0.00000
    442       8.8664      0.00000
    443       8.8734      0.00000
    444       8.8791      0.00000
    445       8.8804      0.00000
    446       8.8863      0.00000
    447       8.8864      0.00000
    448       8.8875      0.00000
    449       8.8959      0.00000
    450       8.9021      0.00000
    451       8.9038      0.00000
    452       8.9286      0.00000
    453       8.9364      0.00000
    454       8.9504      0.00000
    455       8.9516      0.00000
    456       8.9612      0.00000
    457       8.9634      0.00000
    458       8.9657      0.00000
    459       8.9717      0.00000
    460       8.9749      0.00000
    461       8.9772      0.00000
    462       8.9791      0.00000
    463       8.9815      0.00000
    464       8.9851      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
 21.749 -16.323  -0.009  -0.010   0.011   0.006   0.007  -0.008
-16.323   8.070   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.582   0.004  -0.001  -5.312  -0.003   0.002
 -0.010   0.005   0.004  10.583  -0.001  -0.003  -5.313   0.002
  0.011  -0.005  -0.001  -0.001  10.583   0.002   0.002  -5.315
  0.006  -0.003  -5.312  -0.003   0.002  14.044   0.002  -0.002
  0.007  -0.004  -0.003  -5.313   0.002   0.002  14.045  -0.002
 -0.008   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.047
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
 -0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000  -0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.002   0.006   0.005  -0.000  -0.003  -0.003   0.000
  0.000   0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.001  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.001   0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.001   0.001   0.013   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
 -0.001   0.000   0.009  -0.002   0.000  -0.002   0.002  -0.000
  0.001  -0.001   0.001  -0.016   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  -0.001  -0.001  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000   0.000   0.003
 -0.001   0.001   0.013   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
 -0.001   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   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.001  -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
 21.744 -16.319  -0.009  -0.010   0.011   0.006   0.007  -0.008
-16.319   8.066   0.004   0.005  -0.005  -0.003  -0.004   0.004
 -0.009   0.004  10.579   0.003  -0.001  -5.310  -0.002   0.002
 -0.010   0.005   0.003  10.580  -0.001  -0.002  -5.310   0.002
  0.011  -0.005  -0.001  -0.001  10.579   0.002   0.002  -5.312
  0.006  -0.003  -5.310  -0.002   0.002  14.043   0.002  -0.002
  0.007  -0.004  -0.002  -5.310   0.002   0.002  14.043  -0.002
 -0.008   0.004   0.002   0.002  -5.312  -0.002  -0.002  14.045
 -0.001   0.000   0.003   0.000  -0.003  -0.002  -0.000   0.001
  0.002  -0.001  -0.003  -0.003   0.000   0.002   0.001  -0.000
  0.000  -0.000   0.002  -0.003  -0.002  -0.001   0.002   0.001
 -0.001   0.000   0.000   0.003  -0.003  -0.000  -0.002   0.001
  0.000   0.000   0.002  -0.000   0.003  -0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000   0.005   0.004   0.000  -0.003
 -0.004   0.001   0.006   0.005  -0.000  -0.003  -0.003   0.000
 -0.000   0.000  -0.003   0.006   0.004   0.002  -0.004  -0.002
  0.002  -0.000  -0.000  -0.007   0.006   0.000   0.004  -0.003
 -0.000  -0.000  -0.005   0.000  -0.006   0.003   0.000   0.004
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.001
 -0.001   0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -0.016   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  -0.001  -0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 -0.000   0.000   0.013   0.001  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.000
 -0.001   0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.001  -0.001   0.000  -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  -0.001  -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
  1.901  -0.307  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000
 -0.307   0.942  -0.007  -0.008   0.010   0.002   0.003  -0.003  -0.009   0.025  -0.002  -0.008   0.006  -0.001   0.005  -0.000
 -0.001  -0.007   2.059   0.001  -0.000  -0.082  -0.000   0.000   0.005  -0.003   0.002  -0.001  -0.002  -0.000   0.000  -0.000
 -0.001  -0.008   0.001   2.060  -0.000  -0.000  -0.082   0.000  -0.001  -0.003   0.001   0.006  -0.003  -0.000   0.000   0.000
  0.001   0.010  -0.000  -0.000   2.061   0.000   0.000  -0.083  -0.007  -0.001  -0.001  -0.008   0.002  -0.000  -0.000   0.000
 -0.000   0.002  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003   0.002  -0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.003  -0.000  -0.082   0.000   0.000   0.018  -0.000   0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018   0.003   0.000   0.000   0.004  -0.001   0.001   0.000   0.000
  0.000  -0.009   0.005  -0.001  -0.007  -0.003   0.000   0.003   0.769  -0.006   0.002   0.032  -0.002   0.151  -0.001   0.001
  0.000   0.025  -0.003  -0.003  -0.001   0.002   0.002   0.000  -0.006   0.763  -0.005  -0.007   0.006  -0.001   0.149  -0.001
  0.000  -0.002   0.002   0.001  -0.001  -0.001  -0.000   0.000   0.002  -0.005   0.265  -0.001  -0.002   0.000  -0.001   0.047
  0.000  -0.008  -0.001   0.006  -0.008   0.000  -0.003   0.004   0.032  -0.007  -0.001   0.770  -0.003   0.007  -0.001  -0.000
 -0.001   0.006  -0.002  -0.003   0.002   0.001   0.001  -0.001  -0.002   0.006  -0.002  -0.003   0.267  -0.000   0.001  -0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.151  -0.001   0.000   0.007  -0.000   0.031  -0.000   0.000
  0.001   0.005   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.149  -0.001  -0.001   0.001  -0.000   0.031  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.001   0.047  -0.000  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.007  -0.001  -0.000   0.151  -0.001   0.002  -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   0.048  -0.000   0.000  -0.000
  0.004  -0.069   0.262   0.016  -0.007  -0.165  -0.013   0.004   0.044  -0.055   0.024  -0.005  -0.038   0.008  -0.011   0.004
  0.001  -0.010  -0.002  -0.003   0.024   0.002   0.004  -0.029  -0.092   0.101  -0.002  -0.083  -0.002  -0.019   0.021  -0.000
 -0.002  -0.010   0.186  -0.008   0.003  -0.123  -0.003  -0.000   0.027  -0.003  -0.012  -0.005  -0.006   0.005   0.000  -0.002
 -0.001   0.065  -0.010  -0.318   0.003   0.014   0.204  -0.002   0.004   0.040  -0.025  -0.048   0.030   0.001   0.007  -0.004
 -0.000   0.040   0.003  -0.009   0.184   0.000   0.003  -0.124  -0.007  -0.004   0.032  -0.015   0.004  -0.001  -0.001   0.006
  0.006  -0.039   0.014   0.015  -0.008  -0.004  -0.005   0.002  -0.002  -0.031   0.006   0.011  -0.034  -0.001  -0.007   0.001
 -0.001  -0.043   0.006  -0.002  -0.233  -0.003  -0.000   0.158   0.012   0.002   0.007   0.011   0.023   0.002   0.000   0.001
 -0.004   0.077  -0.330  -0.021   0.010   0.188   0.015  -0.005  -0.050   0.062  -0.027   0.004   0.045  -0.009   0.012  -0.005
 -0.001   0.010   0.004   0.006  -0.033  -0.003  -0.005   0.032   0.103  -0.112   0.003   0.092   0.001   0.021  -0.023   0.000
  0.003   0.013  -0.237   0.008  -0.003   0.140   0.003  -0.000  -0.032   0.005   0.014   0.005   0.007  -0.006  -0.000   0.002
  0.002  -0.075   0.015   0.402  -0.005  -0.016  -0.233   0.002  -0.004  -0.046   0.029   0.056  -0.035  -0.001  -0.008   0.005
  0.001  -0.046  -0.002   0.011  -0.234  -0.000  -0.004   0.141   0.010   0.005  -0.035   0.017  -0.005   0.001   0.001  -0.006
 -0.006   0.042  -0.017  -0.017   0.009   0.005   0.005  -0.003   0.001   0.034  -0.007  -0.012   0.039   0.000   0.007  -0.001
  0.000   0.049  -0.008   0.001   0.297   0.003   0.000  -0.180  -0.014  -0.002  -0.009  -0.014  -0.025  -0.003  -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   0.001   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   0.001  -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  -0.001   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  -0.001  -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  -0.000  -0.000  -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  -0.001   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   0.001  -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
 -0.000   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   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.001  -0.000  -0.000   0.000
 -0.000   0.000  -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   0.000  -0.000  -0.000  -0.000   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   0.001   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  -0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -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   0.001  -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   0.948   0.786   9.613
    2        2.032   5.847   0.947   0.786   9.612
    3        2.032   5.847   0.946   0.784   9.608
    4        2.031   5.846   0.942   0.780   9.599
    5        2.030   5.845   0.934   0.776   9.585
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.737   1.178   9.801
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.930   0.774   9.577
   12        2.030   5.844   0.929   0.774   9.577
   13        2.031   5.846   0.940   0.779   9.596
   14        2.032   5.847   0.947   0.786   9.612
   15        2.032   5.847   0.948   0.786   9.613
   16        2.031   5.845   0.938   0.779   9.593
   17        2.073   5.814   0.737   1.177   9.801
   18        2.031   5.845   0.939   0.779   9.594
   19        2.032   5.847   0.951   0.785   9.615
   20        2.042   5.840   1.024   0.813   9.718
   21        2.042   5.840   1.025   0.813   9.719
   22        2.032   5.847   0.952   0.785   9.617
   23        2.032   5.847   0.949   0.783   9.611
   24        2.031   5.844   0.939   0.781   9.595
   25        2.032   5.847   0.949   0.784   9.611
   26        2.032   5.847   0.946   0.785   9.609
   27        2.030   5.844   0.929   0.774   9.577
   28        2.030   5.844   0.930   0.774   9.577
   29        2.032   5.847   0.948   0.783   9.611
   30        2.031   5.844   0.939   0.780   9.593
   31        2.032   5.847   0.949   0.784   9.612
   32        2.031   5.846   0.941   0.779   9.597
   33        1.576   3.502   0.000   0.000   5.078
   34        1.577   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.086
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.080
   41        1.576   3.505   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.513   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.087
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.082
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   3.507   0.000   0.000   5.083
   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.507   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.085
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.072
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.507   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.579   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   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   3.508   0.000   0.000   5.086
   91        1.577   3.503   0.000   0.000   5.080
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.885  25.840 628.122



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.010   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.883   0.891
   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   0.000
   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  -0.001  -0.001
   17        0.004   0.007  -0.019  -0.884  -0.892
   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   0.000
   21       -0.000  -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000   0.000   0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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      0.0745: real time      0.0745
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     54.4264: real time     54.4587
    FORNL :  cpu time      0.6445: real time      0.6446
    STRESS:  cpu time      1.9442: real time      1.9458
    FORCOR:  cpu time      0.2722: real time      0.2722
    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  -18354.14477-18356.59072-18364.20166    15.84451     0.90111     2.72011
  Hartree  3586.63781  3585.02420  3584.84323    -1.71701     0.29569     1.13993
  E(xc)   -2770.20185 -2770.20502 -2770.22118     0.14292     0.00254     0.00588
  Local   -1466.05901 -1462.04049 -1453.60604   -12.14628    -1.14956    -3.80503
  n-local   724.68086   724.88322   724.84713    -1.68926    -0.11404    -0.15696
  augment  -572.52366  -572.52018  -572.91172    -1.59565    -0.00712    -0.00857
  Kinetic 15511.38209 15511.40577 15510.40483     1.61361     0.03572     0.09496
  Fock     -982.53737  -982.53028  -981.59624     1.75175    -0.05437    -0.08219
  -------------------------------------------------------------------------------------
  Total      37.40619    37.59859    37.73044     2.20459    -0.09003    -0.09187
  in kB      48.49420    48.74363    48.91457     2.85807    -0.11671    -0.11910
  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
 -----------------------------------------------------------------------------------------------
   -.911E+00 -.190E+02 -.171E+02   0.477E+00 0.193E+02 0.175E+02   0.333E+00 -.280E+00 -.312E+00   -.329E-03 0.793E-03 -.840E-03
   0.190E+02 0.974E+00 -.171E+02   -.193E+02 -.511E+00 0.175E+02   0.251E+00 -.361E+00 -.312E+00   0.655E-03 0.189E-02 -.143E-02
   0.188E+02 -.190E+02 -.146E+01   -.191E+02 0.193E+02 0.175E+01   0.236E+00 -.259E+00 -.222E+00   0.985E-03 0.519E-03 0.334E-03
   -.430E+01 -.498E+01 -.272E+01   0.431E+01 0.499E+01 0.293E+01   -.103E-01 -.714E-02 -.162E+00   -.586E-03 0.231E-02 -.143E-03
   -.384E+02 -.386E+02 -.414E+02   0.382E+02 0.384E+02 0.419E+02   0.146E+00 0.142E+00 -.348E+00   -.723E-03 -.739E-03 0.263E-03
   0.391E+02 0.393E+02 -.409E+02   -.389E+02 -.390E+02 0.414E+02   -.159E+00 -.176E+00 -.366E+00   0.150E-02 -.783E-03 -.307E-03
   0.487E+01 0.533E+01 -.297E+01   -.486E+01 -.529E+01 0.318E+01   -.262E-02 -.378E-01 -.165E+00   0.792E-04 -.736E-03 -.765E-03
   -.424E+02 -.428E+02 -.396E+02   0.421E+02 0.425E+02 0.387E+02   0.249E+00 0.167E+00 0.716E+00   -.121E-02 0.695E-03 -.569E-03
   0.115E+03 -.115E+03 -.115E+03   -.115E+03 0.115E+03 0.116E+03   -.208E+00 0.213E+00 0.309E+00   0.828E-03 0.756E-03 0.946E-04
   0.425E+02 0.426E+02 -.400E+02   -.423E+02 -.422E+02 0.391E+02   -.155E+00 -.265E+00 0.722E+00   0.146E-02 -.103E-02 0.452E-03
   0.373E+02 -.457E+02 0.389E+02   -.366E+02 0.454E+02 -.388E+02   -.544E+00 0.244E+00 -.763E-01   0.940E-03 0.672E-03 0.580E-03
   0.457E+02 -.375E+02 0.391E+02   -.453E+02 0.368E+02 -.390E+02   -.241E+00 0.542E+00 -.798E-01   0.103E-02 0.651E-04 0.605E-03
   0.552E+01 -.550E+01 0.738E+01   -.553E+01 0.552E+01 -.716E+01   0.105E-01 -.179E-01 -.171E+00   0.798E-03 0.248E-02 -.392E-03
   -.193E+02 -.125E-01 -.175E+02   0.196E+02 -.397E+00 0.179E+02   -.253E+00 0.310E+00 -.308E+00   -.130E-02 0.312E-03 -.230E-03
   0.556E+00 0.194E+02 -.174E+02   -.132E+00 -.197E+02 0.177E+02   -.324E+00 0.257E+00 -.303E+00   -.847E-03 -.228E-03 0.263E-03
   -.429E+02 -.421E+02 -.396E+02   0.427E+02 0.418E+02 0.387E+02   0.169E+00 0.212E+00 0.709E+00   0.313E-03 0.171E-02 0.727E-03
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.115E+03   0.218E+00 -.198E+00 0.309E+00   -.145E-02 -.518E-03 0.611E-03
   0.419E+02 0.435E+02 -.392E+02   -.416E+02 -.433E+02 0.383E+02   -.226E+00 -.179E+00 0.701E+00   -.179E-03 -.208E-02 0.323E-03
   -.118E+02 -.120E+02 -.355E+00   0.117E+02 0.120E+02 -.177E+00   0.513E-01 0.272E-01 0.408E+00   -.889E-03 0.463E-03 0.552E-03
   -.118E+03 -.118E+03 0.112E+03   0.116E+03 0.117E+03 -.111E+03   0.108E+01 0.108E+01 -.835E+00   -.125E-02 0.686E-03 -.106E-03
   0.117E+03 0.118E+03 0.113E+03   -.116E+03 -.117E+03 -.112E+03   -.107E+01 -.106E+01 -.829E+00   0.182E-02 -.253E-02 -.839E-03
   0.116E+02 0.118E+02 -.408E-01   -.115E+02 -.118E+02 -.476E+00   -.505E-01 -.472E-01 0.395E+00   0.140E-02 -.621E-03 -.921E-03
   -.252E+01 -.127E+02 0.140E+02   0.292E+01 0.126E+02 -.138E+02   -.308E+00 0.432E-01 -.130E+00   -.518E-03 0.108E-02 0.115E-03
   0.414E+02 -.411E+02 0.471E+02   -.406E+02 0.404E+02 -.462E+02   -.580E+00 0.560E+00 -.731E+00   0.118E-02 -.338E-03 0.654E-03
   0.126E+02 0.313E+01 0.140E+02   -.125E+02 -.352E+01 -.138E+02   -.712E-01 0.298E+00 -.135E+00   0.667E-03 -.779E-03 0.474E-03
   -.188E+02 0.198E+02 -.207E+01   0.191E+02 -.201E+02 0.233E+01   -.235E+00 0.208E+00 -.196E+00   -.122E-02 -.642E-03 0.280E-03
   -.457E+02 0.381E+02 0.394E+02   0.454E+02 -.374E+02 -.393E+02   0.241E+00 -.575E+00 -.848E-01   -.984E-04 -.589E-03 -.119E-02
   -.372E+02 0.459E+02 0.386E+02   0.365E+02 -.456E+02 -.386E+02   0.543E+00 -.251E+00 -.599E-01   -.137E-02 -.197E-02 -.494E-03
   -.131E+02 -.208E+01 0.140E+02   0.130E+02 0.251E+01 -.138E+02   0.821E-01 -.339E+00 -.138E+00   -.990E-03 0.398E-05 -.902E-03
   -.410E+02 0.418E+02 0.467E+02   0.403E+02 -.410E+02 -.458E+02   0.568E+00 -.604E+00 -.719E+00   -.111E-02 -.718E-03 0.552E-03
   0.243E+01 0.129E+02 0.138E+02   -.283E+01 -.128E+02 -.137E+02   0.309E+00 -.812E-01 -.138E+00   0.140E-02 -.108E-02 0.106E-02
   -.527E+01 0.628E+01 0.700E+01   0.529E+01 -.626E+01 -.680E+01   -.192E-01 -.201E-01 -.151E+00   -.592E-03 -.245E-03 -.116E-02
   -.253E+00 -.651E+00 0.372E+01   0.295E+00 0.725E+00 -.391E+01   -.436E-01 -.877E-01 0.160E+00   0.226E-03 0.237E-04 -.168E-03
   -.397E+02 0.403E+02 0.889E+01   0.405E+02 -.410E+02 -.915E+01   -.655E+00 0.665E+00 0.213E+00   -.320E-03 -.136E-02 0.469E-03
   -.279E+02 -.104E+02 0.268E+02   0.278E+02 0.112E+02 -.269E+02   0.543E-01 -.744E+00 0.903E-01   0.122E-03 -.917E-03 -.893E-03
   0.267E+02 0.278E+02 0.149E+02   -.266E+02 -.278E+02 -.161E+02   -.689E-01 -.817E-02 0.107E+01   0.734E-03 -.248E-02 -.452E-03
   -.646E-01 -.526E+00 0.600E+01   0.822E-01 0.601E+00 -.657E+01   -.194E-01 -.848E-01 0.496E+00   -.210E-03 -.122E-03 0.284E-03
   -.267E+02 -.273E+02 0.139E+02   0.266E+02 0.273E+02 -.150E+02   0.903E-01 0.603E-01 0.976E+00   0.621E-03 0.139E-02 0.464E-03
   0.281E+02 0.112E+02 0.276E+02   -.281E+02 -.121E+02 -.278E+02   0.283E-02 0.789E+00 0.158E+00   0.155E-02 -.236E-03 -.179E-03
   0.136E+01 0.756E+01 0.794E+01   -.179E+01 -.752E+01 -.807E+01   0.367E+00 -.355E-01 0.123E+00   0.475E-03 0.260E-03 0.526E-03
   -.746E+01 -.151E+01 0.772E+01   0.741E+01 0.196E+01 -.781E+01   0.375E-01 -.404E+00 0.911E-01   -.691E-03 0.441E-04 0.685E-05
   0.666E-01 -.150E+00 -.229E+01   -.658E-01 0.181E+00 0.255E+01   -.239E-02 -.536E-01 -.233E+00   -.632E-03 0.273E-02 -.303E-03
   -.814E+01 0.816E+01 -.724E+01   0.810E+01 -.810E+01 0.797E+01   0.385E-01 -.446E-01 -.641E+00   -.221E-03 -.143E-02 -.349E-03
   -.409E+02 -.529E+01 -.396E+02   0.418E+02 0.527E+01 0.403E+02   -.748E+00 0.225E-01 -.561E+00   -.859E-03 0.712E-03 0.154E-02
   0.192E+00 -.259E+00 0.324E+01   -.187E+00 0.267E+00 -.338E+01   -.546E-02 -.170E-01 0.115E+00   -.755E-03 -.132E-02 0.303E-03
   0.395E+02 -.399E+02 0.923E+01   -.403E+02 0.406E+02 -.954E+01   0.659E+00 -.635E+00 0.254E+00   0.393E-03 -.295E-03 0.881E-03
   0.109E+02 0.282E+02 0.270E+02   -.117E+02 -.281E+02 -.272E+02   0.745E+00 -.374E-01 0.124E+00   -.574E-03 -.198E-02 0.713E-03
   0.754E+01 0.152E+01 0.776E+01   -.755E+01 -.202E+01 -.788E+01   0.151E-01 0.431E+00 0.102E+00   0.295E-03 0.845E-03 0.100E-03
   -.131E+01 -.757E+01 0.785E+01   0.174E+01 0.755E+01 -.796E+01   -.382E+00 0.642E-02 0.110E+00   -.138E-03 0.194E-02 -.736E-03
   0.178E+00 -.596E+00 -.547E+01   -.180E+00 0.657E+00 0.678E+01   -.703E-02 -.690E-01 -.114E+01   0.214E-03 -.101E-02 0.402E-03
   0.733E+01 0.702E+01 0.124E+01   -.731E+01 -.694E+01 -.155E+01   -.142E-01 -.734E-01 0.262E+00   -.149E-03 -.537E-03 -.989E-03
   0.350E+00 -.341E+00 0.823E+00   -.368E+00 0.364E+00 -.906E+00   0.128E-01 -.476E-01 0.681E-01   0.348E-03 0.344E-02 -.931E-03
   -.686E+01 -.766E+01 0.766E+00   0.677E+01 0.763E+01 -.101E+01   0.832E-01 0.200E-01 0.212E+00   -.239E-03 0.440E-03 -.214E-03
   0.404E+02 0.535E+01 -.389E+02   -.413E+02 -.530E+01 0.394E+02   0.721E+00 -.498E-01 -.482E+00   0.154E-02 0.117E-02 -.717E-03
   -.652E+01 0.732E+01 -.711E+01   0.707E+01 -.722E+01 0.694E+01   -.478E+00 -.993E-01 0.157E+00   -.318E-04 -.984E-03 0.679E-03
   -.790E+01 0.667E+01 -.735E+01   0.787E+01 -.722E+01 0.721E+01   0.276E-01 0.473E+00 0.128E+00   -.587E-03 0.893E-03 0.466E-04
   -.101E+02 -.282E+02 0.266E+02   0.110E+02 0.282E+02 -.267E+02   -.706E+00 0.321E-01 0.798E-01   -.216E-03 -.390E-03 0.260E-03
   0.168E+00 -.373E+00 -.242E+01   -.174E+00 0.419E+00 0.271E+01   0.231E-02 -.591E-01 -.258E+00   0.155E-03 0.123E-03 0.406E-03
   0.820E+01 -.828E+01 -.702E+01   -.822E+01 0.828E+01 0.775E+01   0.186E-01 -.907E-02 -.631E+00   0.128E-02 0.715E-03 -.979E-03
   0.529E+01 0.410E+02 -.392E+02   -.524E+01 -.419E+02 0.398E+02   -.590E-01 0.725E+00 -.504E+00   -.515E-03 -.226E-02 0.823E-03
   0.719E+01 -.680E+01 -.654E+01   -.714E+01 0.738E+01 0.634E+01   -.446E-01 -.522E+00 0.178E+00   0.246E-03 0.207E-03 0.154E-03
   0.640E+01 -.803E+01 -.697E+01   -.691E+01 0.803E+01 0.681E+01   0.430E+00 -.809E-02 0.149E+00   -.361E-04 0.157E-02 -.140E-04
   -.561E+01 -.409E+02 -.393E+02   0.563E+01 0.417E+02 0.399E+02   -.178E-01 -.718E+00 -.515E+00   -.902E-03 0.382E-03 -.520E-03
   0.151E+02 -.155E+02 -.167E+02   -.144E+02 0.148E+02 0.162E+02   -.592E+00 0.575E+00 0.484E+00   0.105E-02 0.606E-03 -.886E-03
   0.166E+00 -.601E+00 -.177E+02   -.193E+00 0.670E+00 0.177E+02   0.196E-01 -.807E-01 -.183E-01   -.342E-03 -.253E-03 0.806E-03
   0.260E+01 -.184E+02 0.175E+01   -.254E+01 0.187E+02 -.176E+01   -.569E-01 -.216E+00 0.869E-02   -.308E-04 0.894E-03 -.300E-03
   -.185E+02 -.189E+02 -.136E+02   0.186E+02 0.190E+02 0.132E+02   -.800E-01 -.802E-01 0.364E+00   -.376E-03 0.713E-03 -.963E-04
   0.663E+00 0.400E+00 -.883E+02   -.711E+00 -.436E+00 0.896E+02   0.371E-01 0.204E-01 -.106E+01   -.331E-05 -.228E-03 0.147E-02
   0.186E+02 0.181E+02 -.146E+02   -.188E+02 -.182E+02 0.143E+02   0.116E+00 0.313E-01 0.292E+00   0.350E-03 -.375E-03 -.434E-03
   0.203E+00 -.578E+00 -.257E+01   -.210E+00 0.638E+00 0.253E+01   0.221E-02 -.690E-01 0.414E-01   0.156E-03 0.120E-02 0.721E-03
   -.194E+02 -.794E+02 0.201E+02   0.206E+02 0.794E+02 -.213E+02   -.103E+01 -.290E-01 0.960E+00   0.148E-04 -.113E-03 0.756E-04
   0.795E+02 0.202E+02 0.194E+02   -.796E+02 -.214E+02 -.204E+02   0.382E-01 0.108E+01 0.903E+00   0.138E-02 -.115E-02 0.732E-03
   -.208E+01 0.172E+02 0.202E+01   0.194E+01 -.173E+02 -.203E+01   0.113E+00 0.523E-01 0.619E-02   -.689E-03 -.986E-03 -.615E-03
   0.125E+02 -.125E+02 0.167E+02   -.120E+02 0.119E+02 -.167E+02   -.454E+00 0.493E+00 -.101E-01   0.106E-02 0.864E-03 0.346E-03
   0.839E-01 -.352E+00 0.174E+02   -.856E-01 0.400E+00 -.176E+02   -.677E-02 -.619E-01 0.245E+00   0.178E-03 0.509E-03 -.130E-03
   0.894E+00 -.203E-01 -.250E+01   -.918E+00 -.291E+00 0.278E+01   0.173E-01 0.248E+00 -.249E+00   0.732E-04 0.347E-02 -.657E-03
   -.151E+02 0.158E+02 -.162E+02   0.144E+02 -.152E+02 0.156E+02   0.624E+00 -.588E+00 0.546E+00   -.102E-02 -.586E-03 0.101E-02
   0.440E+00 0.490E-01 -.175E+02   -.462E+00 -.819E-01 0.175E+02   0.174E-01 0.142E-01 -.544E-02   -.714E-03 0.136E-03 0.647E-03
   -.792E+02 -.195E+02 0.197E+02   0.792E+02 0.207E+02 -.207E+02   -.275E-01 -.104E+01 0.936E+00   -.172E-05 0.360E-03 -.156E-03
   0.200E+02 0.797E+02 0.200E+02   -.212E+02 -.797E+02 -.211E+02   0.107E+01 0.140E-01 0.948E+00   -.101E-02 -.262E-02 -.104E-02
   0.175E+02 -.214E+01 0.147E+01   -.177E+02 0.199E+01 -.145E+01   0.157E+00 0.128E+00 -.205E-01   0.466E-03 -.152E-02 0.334E-03
   -.148E+01 -.189E+01 -.104E+01   -.110E+00 0.301E+00 0.279E+01   0.139E+01 0.138E+01 -.153E+01   -.288E-03 0.840E-04 0.250E-03
   -.118E+00 0.246E+00 0.728E+02   0.127E+00 -.248E+00 -.719E+02   -.164E-01 -.530E-02 -.784E+00   0.174E-03 -.230E-02 0.927E-04
   0.110E+01 0.201E+01 -.144E+01   0.539E+00 -.456E+00 0.324E+01   -.143E+01 -.136E+01 -.156E+01   0.947E-03 -.419E-03 -.158E-03
   0.686E-02 -.504E+00 -.430E+01   0.201E-01 0.535E+00 0.499E+01   -.326E-01 -.438E-01 -.601E+00   -.113E-03 0.140E-02 -.348E-03
   -.221E+01 -.188E+02 -.180E+01   0.235E+01 0.190E+02 0.179E+01   -.122E+00 -.205E+00 0.592E-02   -.573E-03 -.574E-03 0.776E-04
   0.179E+02 0.208E+01 -.218E+01   -.181E+02 -.218E+01 0.221E+01   0.138E+00 0.682E-01 -.265E-01   0.130E-02 0.462E-04 0.290E-03
   -.118E+01 -.747E+00 -.258E+01   0.124E+01 0.113E+01 0.286E+01   -.584E-01 -.351E+00 -.247E+00   -.107E-03 0.306E-02 -.831E-04
   -.177E+02 0.222E+01 0.236E+01   0.178E+02 -.213E+01 -.244E+01   -.133E+00 -.915E-01 0.639E-01   -.141E-02 0.321E-03 -.285E-03
   -.132E+02 0.128E+02 0.170E+02   0.127E+02 -.123E+02 -.170E+02   0.423E+00 -.468E+00 0.273E-01   -.750E-03 -.628E-03 -.242E-04
   -.346E+00 -.279E+00 0.177E+02   0.401E+00 0.296E+00 -.180E+02   -.509E-01 -.276E-01 0.284E+00   -.442E-03 -.753E-03 0.300E-03
   -.184E+02 -.247E+01 -.186E+01   0.185E+02 0.264E+01 0.186E+01   -.162E+00 -.162E+00 -.121E-02   -.511E-03 -.488E-03 -.521E-03
   0.228E+01 0.183E+02 -.197E+01   -.239E+01 -.184E+02 0.198E+01   0.977E-01 0.120E+00 -.124E-02   0.346E-03 -.149E-02 0.764E-03
   -.983E+00 -.136E+01 -.269E+01   0.137E+01 0.143E+01 0.298E+01   -.330E+00 -.719E-01 -.261E+00   0.553E-03 -.401E-03 0.776E-03
   0.246E+00 0.681E+00 -.209E+01   -.569E+00 -.689E+00 0.232E+01   0.284E+00 -.118E-01 -.201E+00   -.157E-03 0.107E-03 -.851E-03
 -----------------------------------------------------------------------------------------------
   -.728E-01 0.118E+01 0.499E+01   -.568E-12 0.373E-12 -.719E-12   0.472E-01 -.177E+01 -.282E+01   0.102E-02 -.749E-03 0.375E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.36559      0.03171     -0.01281        -0.000939     -0.000894     -0.001234
      8.06062      2.72433     -0.01266        -0.003700     -0.001005     -0.003378
      8.06016      0.03093      2.67870         0.002047     -0.004327     -0.001228
      0.00653      0.03151      0.00165         0.000206      0.000561      0.004409
      2.68619      2.71339     -0.01954         0.002441     -0.001148      0.001252
      5.37824      5.40586     -0.01795         0.002631      0.000490     -0.001871
      8.05697      8.08264      0.00254         0.000766     -0.005552      0.000177
      2.68438      0.03917      2.66510        -0.002194     -0.003275     -0.001481
      5.43076      2.66377      2.59230         0.002819      0.001417     -0.002157
      8.05446      5.40687      2.66589         0.002094      0.004566      0.000006
      5.37400      0.04767      5.35510         0.001000     -0.002611     -0.003808
      8.04929      2.71986      5.35548         0.002276     -0.002746     -0.003041
      8.05081      0.04120      8.04607         0.001872     -0.001556      0.000069
      0.00443      5.39127     -0.01217        -0.003856      0.003056     -0.004021
      2.69849      8.08790     -0.01252        -0.001918      0.003330      0.003143
      0.01058      2.70968      2.66470         0.003066      0.001220      0.002159
      2.63468      5.46057      2.59252        -0.001607      0.004831      0.003050
      5.38049      8.08468      2.66608         0.001258      0.000295     -0.002236
     -0.01182      0.01480      5.35409        -0.001908     -0.004518     -0.001698
      2.58824      2.61622      5.43219        -0.006934      0.003038      0.001107
      5.47823      5.51041      5.43403         0.003085      0.003155     -0.002063
      8.07695      8.10630      5.35489         0.004849     -0.002135     -0.003470
      2.69099      0.01514      8.05931        -0.000055      0.001535      0.004317
      5.37971      2.71463      8.02076        -0.001895     -0.000657      0.007823
      8.07681      5.40128      8.05995         0.001755      0.001547      0.002697
      0.00408      8.08710      2.67908        -0.000614     -0.003200      0.002524
      0.01656      5.40096      5.35511        -0.001571      0.006902     -0.003119
      2.69069      8.07856      5.35616        -0.004803     -0.003347     -0.004365
     -0.01181      2.71739      8.05889        -0.000019     -0.002553     -0.000219
      2.68534      5.40704      8.02081        -0.005268      0.002490      0.004546
      5.37296      8.10588      8.06003         0.002912     -0.000304      0.003431
      0.01290      8.07714      8.04652        -0.002329     -0.005046     -0.001770
      9.39846      4.05248      4.02126        -0.002740     -0.003687     -0.001494
      1.30215      6.79428      4.04806        -0.000587     -0.003074     -0.000777
      1.32913      4.03169      6.73008        -0.001614     -0.000616      0.000521
      6.75778      6.79192      4.03464         0.000561      0.003820      0.002853
      9.39829      9.41903      4.02156         0.000399      0.000256     -0.001129
      1.31116      1.33588      4.03317         0.001503      0.000780      0.000156
      6.73718      4.09520      6.73328         0.001345      0.000854     -0.001202
      9.42214      6.73800      6.69890        -0.002059     -0.000039      0.003689
      1.35000      9.39897      6.70164        -0.000585     -0.001645      0.001184
      9.39739      4.05556      9.38288         0.002848     -0.006900      0.000738
      1.35836      6.73025      9.35185        -0.000558      0.007906     -0.001693
      1.28504      4.02084      1.27572         0.000543      0.001070     -0.000984
      4.03285      9.42696      4.02094         0.001487      0.004457     -0.003087
      6.76529      1.33331      4.04616        -0.002205      0.003599     -0.001031
      4.05911      6.76645      6.73387         0.003324      0.002276      0.006584
      6.71151      9.45767      6.69836         0.002365      0.002836     -0.000210
      9.37236      1.37766      6.69858        -0.002704      0.000060      0.003213
      4.03100      4.05506      9.26634        -0.003661      0.001122     -0.000269
      6.72010      6.74541      9.39315        -0.000788      0.000978     -0.003677
      9.39650      9.42079      9.38460         0.001882     -0.006326     -0.001562
      1.34518      1.36726      9.39180        -0.000503      0.001632      0.000040
      6.78170      4.09752      1.27728         0.000595      0.005107     -0.007308
      9.38051      6.73273      1.33901         0.001585     -0.000178      0.002242
      1.35178      9.44528      1.33927         0.000973     -0.000468      0.000575
      4.00533      1.35630      6.73150        -0.001452      0.005176     -0.000607
      4.03154      9.42213      9.38345         0.001423     -0.001420     -0.003437
      6.70649      1.38433      9.35029         0.001568     -0.004788     -0.003499
      4.07285      6.81236      1.27680        -0.002086     -0.004290     -0.001714
      6.71173      9.40414      1.33861         0.001815     -0.003017     -0.001602
      9.41499      1.37370      1.33808        -0.003055      0.000805      0.000547
      3.99150      1.31366      1.27607        -0.001815      0.002201     -0.000474
      6.75532      1.33225      1.28406         0.005114      0.003744     -0.002754
      9.39894      4.05256      1.34352         0.000678     -0.001509      0.001225
      9.39979      1.37360      4.01950        -0.001230      0.002584      0.002692
      1.34677      1.37464      1.34784         0.001162     -0.001332      0.000644
      4.03310      4.06292      1.28594        -0.000483     -0.001216      0.001136
      6.71552      6.73896      1.34932        -0.001006      0.000952      0.003360
      9.39728      9.41797      1.33638         0.001063      0.004505      0.001953
      3.98052      1.49290      4.05646         0.000395      0.001876      0.004486
      6.60158      4.11948      4.05671        -0.002858      0.004216     -0.000738
      9.39863      6.73123      4.02108         0.000915     -0.000749     -0.004325
      6.69236      1.40747      6.68949         0.001264     -0.000469     -0.000149
      9.39971      4.05728      6.70062        -0.004321     -0.003605     -0.000514
      9.39463      1.37078      9.38422         0.001324     -0.008540     -0.002648
      1.30690      6.78770      1.28541        -0.000929     -0.002674     -0.000852
      4.03325      9.42805      1.34337        -0.000080     -0.000531      0.001813
      1.46295      4.00773      4.05303         0.001920     -0.000196      0.006596
      4.08697      6.63321      4.05730         0.003744     -0.001482      0.002285
      6.71031      9.43165      4.01931         0.002042      0.002540      0.001602
      1.31741      1.34244      6.72167         0.000968      0.000448     -0.000791
      4.03297      4.06311      6.40940        -0.002771      0.000185     -0.002664
      6.74849      6.78402      6.72439        -0.002946     -0.001108      0.003917
      9.39845      9.42303      6.70434        -0.005746      0.002463     -0.000792
      4.03504      1.37589      9.36847         0.000074      0.002570     -0.002018
      6.71085      4.05618      9.36991         0.003154     -0.000036      0.001260
      9.40274      6.73920      9.38543         0.001092     -0.008113      0.001015
      1.35370      9.42619      4.02107         0.001022      0.002161     -0.002318
      1.37036      6.71895      6.69026         0.000225     -0.003652      0.001854
      4.03178      9.42655      6.70026         0.001376      0.001233     -0.001251
      1.35139      4.05787      9.36789        -0.000744      0.000709     -0.000598
      4.03098      6.73619      9.36969         0.002163      0.001693      0.002436
      6.71572      9.42746      9.38434         0.001008      0.001293     -0.000998
      1.34671      9.41675      9.38578        -0.000862     -0.000008     -0.001001
 -----------------------------------------------------------------------------------
    total drift:                                0.009882     -0.734666      0.032693


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.26023782 eV

  energy  without entropy=    -1021.26023782  energy(sigma->0) =    -1021.26023782

 d Force = 0.1089687E-03[ 0.341E-04, 0.184E-03]  d Energy = 0.1021090E-03 0.686E-05
 d Force = 0.9776253E-01[ 0.961E-01, 0.994E-01]  d Ewald  = 0.9776187E-01 0.659E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9781: real time      3.9800


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000102  1 .order   -0.000109   -0.000184   -0.000034
  (g-gl).g = 0.119E-03      g.g   = 0.130E-03  gl.gl    = 0.151E-03
 g(Force)  = 0.130E-03   g(Stress)= 0.000E+00 ortho     = 0.214E-04
 gamma     =   0.78772
 trial     =   1.25030
 opt step  =   1.70657  (harmonic =   1.53533) maximal distance =0.00131330
 next E    = -1021.260244   (d E  =  -0.00011)


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    284.0359: real time    285.5183
    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   0.948   0.786   9.613
    2        2.032   5.847   0.947   0.786   9.612
    3        2.032   5.847   0.946   0.784   9.608
    4        2.031   5.846   0.942   0.780   9.599
    5        2.030   5.845   0.934   0.776   9.585
    6        2.030   5.845   0.935   0.777   9.587
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.845   0.938   0.779   9.593
    9        2.073   5.814   0.737   1.178   9.801
   10        2.031   5.845   0.938   0.779   9.593
   11        2.030   5.844   0.930   0.774   9.577
   12        2.030   5.844   0.929   0.774   9.577
   13        2.031   5.846   0.940   0.779   9.596
   14        2.032   5.847   0.947   0.786   9.612
   15        2.032   5.847   0.948   0.786   9.613
   16        2.031   5.845   0.938   0.779   9.593
   17        2.073   5.814   0.737   1.177   9.801
   18        2.031   5.845   0.939   0.779   9.594
   19        2.032   5.847   0.951   0.785   9.615
   20        2.042   5.840   1.024   0.813   9.718
   21        2.042   5.840   1.025   0.813   9.719
   22        2.032   5.847   0.952   0.785   9.617
   23        2.032   5.847   0.949   0.783   9.611
   24        2.031   5.844   0.939   0.781   9.595
   25        2.032   5.847   0.949   0.784   9.611
   26        2.032   5.847   0.946   0.785   9.609
   27        2.030   5.844   0.929   0.774   9.577
   28        2.030   5.844   0.930   0.774   9.577
   29        2.032   5.847   0.948   0.783   9.611
   30        2.031   5.844   0.939   0.780   9.593
   31        2.032   5.847   0.949   0.784   9.612
   32        2.031   5.846   0.941   0.779   9.597
   33        1.576   3.502   0.000   0.000   5.078
   34        1.577   3.513   0.000   0.000   5.090
   35        1.578   3.509   0.000   0.000   5.086
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.512   0.000   0.000   5.090
   39        1.578   3.509   0.000   0.000   5.086
   40        1.576   3.504   0.000   0.000   5.080
   41        1.576   3.505   0.000   0.000   5.081
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.082
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.078
   46        1.577   3.513   0.000   0.000   5.090
   47        1.578   3.509   0.000   0.000   5.087
   48        1.576   3.504   0.000   0.000   5.081
   49        1.576   3.504   0.000   0.000   5.080
   50        1.577   3.502   0.000   0.000   5.078
   51        1.577   3.506   0.000   0.000   5.082
   52        1.576   3.504   0.000   0.000   5.080
   53        1.577   3.506   0.000   0.000   5.082
   54        1.578   3.515   0.000   0.000   5.093
   55        1.576   3.507   0.000   0.000   5.083
   56        1.577   3.507   0.000   0.000   5.083
   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   3.506   0.000   0.000   5.082
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.507   0.000   0.000   5.084
   62        1.577   3.507   0.000   0.000   5.083
   63        1.578   3.515   0.000   0.000   5.093
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.507   0.000   0.000   5.083
   66        1.576   3.505   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.085
   68        1.575   3.508   0.000   0.000   5.083
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.575   3.497   0.000   0.000   5.072
   72        1.575   3.497   0.000   0.000   5.071
   73        1.576   3.505   0.000   0.000   5.081
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.503   0.000   0.000   5.080
   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   3.507   0.000   0.000   5.083
   79        1.574   3.497   0.000   0.000   5.071
   80        1.575   3.497   0.000   0.000   5.072
   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   3.484   0.000   0.000   5.058
   84        1.579   3.521   0.000   0.000   5.100
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.505   0.000   0.000   5.081
   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   3.508   0.000   0.000   5.086
   91        1.577   3.503   0.000   0.000   5.080
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.505   0.000   0.000   5.081
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.446 407.951  29.885  25.840 628.122



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.011   0.011
    2       -0.000  -0.000   0.001   0.011   0.011
    3       -0.000  -0.000   0.001   0.010   0.011
    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   0.001   0.001
    9       -0.004  -0.007   0.018   0.883   0.891
   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   0.000
   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  -0.001  -0.001
   17        0.004   0.007  -0.019  -0.884  -0.892
   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   0.000
   21       -0.000  -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000   0.000   0.000
   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  -0.000   0.000   0.000
   26        0.000   0.000  -0.001  -0.010  -0.011
   27        0.000   0.000  -0.000  -0.002  -0.002
   28        0.000   0.000  -0.000  -0.002  -0.002
   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   0.000  -0.000  -0.000
   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  -0.000   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   0.000   0.000   0.000   0.000
   44        0.000   0.004   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.004
   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  -0.000   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  -0.004   0.000   0.000  -0.004
   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  -0.004   0.000   0.000  -0.004
   64       -0.001  -0.010   0.000   0.000  -0.010
   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  -0.004
   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   0.003   0.000   0.000   0.004
   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  -0.000   0.000   0.000  -0.000
   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   0.000   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    63374. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6400. 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):    37136.449
                            User time (sec):    36716.122
                          System time (sec):      420.328
                         Elapsed time (sec):    37177.532
  
                   Maximum memory used (kb):      330072.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2277587
                          Major page faults:         1494
                 Voluntary context switches:        90430
