 vasp.5.4.1 24Jun15 (build Feb 18 2016 15:14:50) complex                         
 executed on           IFC91_ompi date 2016.02.22  10:59:19
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    1 groups


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


 INCAR:
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential 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
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5

  PAW_PBE H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0868 (will be added to EATOM!!)


 POSCAR: h2                                      
  positions in cartesian coordinates
  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  0.445  0.500  0.500-   2 0.74
   2  0.555  0.500  0.500-   1 0.74

  LATTYP: Found a simple tetragonal cell.
 ALAT       =     6.0000000000
 C/A-ratio  =     1.1233333333
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   6.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -6.0000000000)
 A3 = (  -6.7400000000,   0.0000000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry D_4h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry D_4h.


 Subroutine INISYM returns: Found 16 space group operations
 (whereof 16 operations are pure point group operations),
 and found     1 'primitive' translations



 KPOINTS: Gamma-point only                        
  k-points in reciprocal lattice
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    4    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    5     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    7     1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   11     1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   13     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   15     1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   16    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=      5
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      3   non local SUM 2l+1 LMDIM =      5
   total plane-waves  NPLWV =  16128
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=    523
   dimension x,y,z NGX =    28 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    56 NGYF=   48 NGZF=   48
   support grid    NGXF=    56 NGYF=   48 NGZF=   48
   ions per type =               2
 NGX,Y,Z   is equivalent  to a cutoff of   6.91,  6.65,  6.65 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  13.81, 13.30, 13.30 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    26 NGY =   23 NGZ =   23
 SYSTEM =  h2                                      
 POSCAR =  h2                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    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  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  250.0 eV  18.37 Ry    4.29 a.u.   8.69  7.74  7.74*2*pi/ulx,y,z
   ENINI  =  250.0     initial cutoff
   ENAUG  =  400.0 eV  augmentation charge cutoff
   NELM   =   1000;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    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   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    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 =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    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 =****** mass=  -0.104E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   1.00
  Ionic Valenz
   ZVAL   =   1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       2.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.20  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   =      4    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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.50E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     121.32       818.71
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.330697  0.624927  1.487943  0.109361
  Thomas-Fermi vector in A             =   1.226222

 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


 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
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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

 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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 reciprocal scheme for non local part
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.20


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


  energy-cutoff  :      250.00
  volume of cell :      242.64
      direct lattice vectors                 reciprocal lattice vectors
     6.740000000  0.000000000  0.000000000     0.148367953  0.000000000  0.000000000
     0.000000000  6.000000000  0.000000000     0.000000000  0.166666667  0.000000000
     0.000000000  0.000000000  6.000000000     0.000000000  0.000000000  0.166666667

  length of vectors
     6.740000000  6.000000000  6.000000000     0.148367953  0.166666667  0.166666667



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

 k-points in reciprocal lattice and weights: Gamma-point only                        
   0.00000000  0.00000000  0.00000000       1.000

 position of ions in fractional coordinates (direct lattice) 
   0.44510386  0.50000000  0.50000000
   0.55489614  0.50000000  0.50000000

 position of ions in cartesian coordinates  (Angst):
   3.00000000  3.00000000  3.00000000
   3.74000000  3.00000000  3.00000000



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    2185

 maximum and minimum number of plane-waves per node :      2185     2185

 maximum number of plane-waves:      2185
 maximum index in each direction: 
   IXMAX=    8   IYMAX=    7   IZMAX=    7
   IXMIN=   -8   IYMIN=   -7   IZMIN=   -7

 WARNING: aliasing errors must be expected set NGX to  34 to avoid them
 WARNING: aliasing errors must be expected set NGY to  30 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  30 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node    41927. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        157. kBytes
   fftplans  :       4572. kBytes
   grid      :       7021. kBytes
   one-center:          2. kBytes
   wavefun   :        175. kBytes

     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 17   NGY = 15   NGZ = 15
  (NGX  = 56   NGY  = 48   NGZ  = 48)
  gives a total of   3825 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       2.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          313 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.284
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0000: real time    0.0016


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


    POTLOK:  cpu time    0.1400: real time    0.1385
    SETDIJ:  cpu time    0.0000: real time    0.0044
     EDDAV:  cpu time    0.0480: real time    0.0469
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1880: real time    0.1905

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.3391410E+01  (-0.4366347E+02)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.04016102
  Ewald energy   TEWEN  =         6.46492164
  -Hartree energ DENC   =       -16.22960080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35673025
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -22.80910357
  atomic energy  EATOM  =        24.80323665
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.39141036 eV

  energy without entropy =       -3.39141036  energy(sigma->0) =       -3.39141036


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




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


     EDDAV:  cpu time    0.0840: real time    0.0769
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0880: real time    0.0777

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.3962733E+01  (-0.3962733E+01)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.04016102
  Ewald energy   TEWEN  =         6.46492164
  -Hartree energ DENC   =       -16.22960080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35673025
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.77183670
  atomic energy  EATOM  =        24.80323665
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.35414350 eV

  energy without entropy =       -7.35414350  energy(sigma->0) =       -7.35414350


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




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


     EDDAV:  cpu time    0.0640: real time    0.0590
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0640: real time    0.0596

 eigenvalue-minimisations  :    15
 total energy-change (2. order) :-0.4185045E-02  (-0.4185046E-02)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.04016102
  Ewald energy   TEWEN  =         6.46492164
  -Hartree energ DENC   =       -16.22960080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35673025
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.77602175
  atomic energy  EATOM  =        24.80323665
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.35832855 eV

  energy without entropy =       -7.35832855  energy(sigma->0) =       -7.35832855


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




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


     EDDAV:  cpu time    0.0520: real time    0.0497
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0520: real time    0.0504

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1067138E-05  (-0.1067151E-05)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.04016102
  Ewald energy   TEWEN  =         6.46492164
  -Hartree energ DENC   =       -16.22960080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35673025
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.77602281
  atomic energy  EATOM  =        24.80323665
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.35832961 eV

  energy without entropy =       -7.35832961  energy(sigma->0) =       -7.35832961


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




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


     EDDAV:  cpu time    0.0840: real time    0.0745
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0120: real time    0.0146
    MIXING:  cpu time    0.0040: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.1000: real time    0.0927

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.6061054E-08  (-0.6062361E-08)
 number of electron       2.0000073 magnetization 
 augmentation part        0.0423978 magnetization 

 Broyden mixing:
  rms(total) = 0.45337E+00    rms(broyden)= 0.45285E+00
  rms(prec ) = 0.69455E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.04016102
  Ewald energy   TEWEN  =         6.46492164
  -Hartree energ DENC   =       -16.22960080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.35673025
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -26.77602282
  atomic energy  EATOM  =        24.80323665
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.35832962 eV

  energy without entropy =       -7.35832962  energy(sigma->0) =       -7.35832962


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




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


    POTLOK:  cpu time    0.1320: real time    0.1306
    SETDIJ:  cpu time    0.0040: real time    0.0044
     EDDAV:  cpu time    0.0440: real time    0.0411
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0120: real time    0.0118
    MIXING:  cpu time    0.0040: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.1960: real time    0.1935

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.4283123E+00  (-0.2188133E-01)
 number of electron       2.0000070 magnetization 
 augmentation part        0.0407362 magnetization 

 Broyden mixing:
  rms(total) = 0.25050E+00    rms(broyden)= 0.25047E+00
  rms(prec ) = 0.39151E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2114
  2.2114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.04016102
  Ewald energy   TEWEN  =         6.46492164
  -Hartree energ DENC   =       -18.67858063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.71091057
  PAW double counting   =        12.92538344      -12.95557800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.24047198
  atomic energy  EATOM  =        24.80323665
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.93001728 eV

  energy without entropy =       -6.93001728  energy(sigma->0) =       -6.93001728


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




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


    POTLOK:  cpu time    0.1360: real time    0.1358
    SETDIJ:  cpu time    0.0040: real time    0.0044
     EDDAV:  cpu time    0.0400: real time    0.0370
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0080: real time    0.0086
    MIXING:  cpu time    0.0080: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.1960: real time    0.1909

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.2317781E+00  (-0.5507210E-01)
 number of electron       2.0000066 magnetization 
 augmentation part        0.0380175 magnetization 

 Broyden mixing:
  rms(total) = 0.33851E-01    rms(broyden)= 0.33318E-01
  rms(prec ) = 0.52156E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6738
  2.6738  2.6738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.04016102
  Ewald energy   TEWEN  =         6.46492164
  -Hartree energ DENC   =       -22.48868873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.26765067
  PAW double counting   =        31.78602872      -31.83624595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.73530324
  atomic energy  EATOM  =        24.80323665
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.69823922 eV

  energy without entropy =       -6.69823922  energy(sigma->0) =       -6.69823922


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




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


    POTLOK:  cpu time    0.1240: real time    0.1268
    SETDIJ:  cpu time    0.0040: real time    0.0044
     EDDAV:  cpu time    0.0480: real time    0.0418
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0120: real time    0.0121
    MIXING:  cpu time    0.0040: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.1920: real time    0.1893

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.5603000E-02  (-0.8135198E-03)
 number of electron       2.0000066 magnetization 
 augmentation part        0.0382547 magnetization 

 Broyden mixing:
  rms(total) = 0.26491E-01    rms(broyden)= 0.26479E-01
  rms(prec ) = 0.43648E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9783
  2.6613  2.4185  0.8551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.04016102
  Ewald energy   TEWEN  =         6.46492164
  -Hartree energ DENC   =       -22.24989829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.22307482
  PAW double counting   =        29.64230755      -29.68630981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.94133580
  atomic energy  EATOM  =        24.80323665
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.70384222 eV

  energy without entropy =       -6.70384222  energy(sigma->0) =       -6.70384222


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




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


    POTLOK:  cpu time    0.1280: real time    0.1288
    SETDIJ:  cpu time    0.0040: real time    0.0049
     EDDAV:  cpu time    0.0480: real time    0.0420
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0120: real time    0.0121
    MIXING:  cpu time    0.0040: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    0.1960: real time    0.1921

 eigenvalue-minimisations  :    10
 total energy-change (2. order) : 0.2793691E-02  (-0.5148392E-03)
 number of electron       2.0000066 magnetization 
 augmentation part        0.0380092 magnetization 

 Broyden mixing:
  rms(total) = 0.57307E-02    rms(broyden)= 0.56956E-02
  rms(prec ) = 0.10936E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5139
  0.9587  3.6326  3.1646  2.2996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.04016102
  Ewald energy   TEWEN  =         6.46492164
  -Hartree energ DENC   =       -22.66049182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.28046581
  PAW double counting   =        31.63962312      -31.68532784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.58363711
  atomic energy  EATOM  =        24.80323665
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.70104853 eV

  energy without entropy =       -6.70104853  energy(sigma->0) =       -6.70104853


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




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


    POTLOK:  cpu time    0.1200: real time    0.1219
    SETDIJ:  cpu time    0.0040: real time    0.0044
     EDDAV:  cpu time    0.0440: real time    0.0393
       DOS:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0120: real time    0.0109
    MIXING:  cpu time    0.0040: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.1840: real time    0.1815

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.2319183E-02  (-0.7939806E-04)
 number of electron       2.0000065 magnetization 
 augmentation part        0.0379313 magnetization 

 Broyden mixing:
  rms(total) = 0.26419E-02    rms(broyden)= 0.26266E-02
  rms(prec ) = 0.36593E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2061
  4.2896  2.5974  2.3375  0.9031  0.9031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.04016102
  Ewald energy   TEWEN  =         6.46492164
  -Hartree energ DENC   =       -22.79783044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29505922
  PAW double counting   =        31.63992584      -31.68654707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.46229458
  atomic energy  EATOM  =        24.80323665
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.70336771 eV

  energy without entropy =       -6.70336771  energy(sigma->0) =       -6.70336771


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




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


    POTLOK:  cpu time    0.1240: real time    0.1238
    SETDIJ:  cpu time    0.0040: real time    0.0062
     EDDAV:  cpu time    0.0520: real time    0.0521
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0160: real time    0.0137
    MIXING:  cpu time    0.0040: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.2000: real time    0.2013

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1500500E-03  (-0.8525800E-06)
 number of electron       2.0000065 magnetization 
 augmentation part        0.0379233 magnetization 

 Broyden mixing:
  rms(total) = 0.15051E-02    rms(broyden)= 0.15031E-02
  rms(prec ) = 0.26833E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4959
  4.6945  3.4780  2.5905  2.2091  1.0016  1.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.04016102
  Ewald energy   TEWEN  =         6.46492164
  -Hartree energ DENC   =       -22.80983497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29639894
  PAW double counting   =        31.71958462      -31.76604458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.45194108
  atomic energy  EATOM  =        24.80323665
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.70351776 eV

  energy without entropy =       -6.70351776  energy(sigma->0) =       -6.70351776


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




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


    POTLOK:  cpu time    0.1280: real time    0.1268
    SETDIJ:  cpu time    0.0040: real time    0.0044
     EDDAV:  cpu time    0.0480: real time    0.0445
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0160: real time    0.0166
    MIXING:  cpu time    0.0040: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.2000: real time    0.1969

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.4344609E-03  (-0.9714384E-05)
 number of electron       2.0000065 magnetization 
 augmentation part        0.0379406 magnetization 

 Broyden mixing:
  rms(total) = 0.29607E-03    rms(broyden)= 0.29559E-03
  rms(prec ) = 0.46267E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4272
  4.6836  3.9084  2.3014  2.3014  1.7709  0.9841  1.0404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.04016102
  Ewald energy   TEWEN  =         6.46492164
  -Hartree energ DENC   =       -22.77634551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29140991
  PAW double counting   =        31.65803890      -31.70429397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.48108086
  atomic energy  EATOM  =        24.80323665
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.70395222 eV

  energy without entropy =       -6.70395222  energy(sigma->0) =       -6.70395222


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




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


    POTLOK:  cpu time    0.1240: real time    0.1242
    SETDIJ:  cpu time    0.0040: real time    0.0044
     EDDAV:  cpu time    0.0520: real time    0.0492
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1800: real time    0.1785

 eigenvalue-minimisations  :    10
 total energy-change (2. order) :-0.1806836E-04  (-0.2170287E-06)
 number of electron       2.0000065 magnetization 
 augmentation part        0.0379406 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.04016102
  Ewald energy   TEWEN  =         6.46492164
  -Hartree energ DENC   =       -22.77773466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.29163069
  PAW double counting   =        31.65536578      -31.70166423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.47988719
  atomic energy  EATOM  =        24.80323665
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.70397029 eV

  energy without entropy =       -6.70397029  energy(sigma->0) =       -6.70397029


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0002)
       1 -41.4919       2 -41.4919



 E-fermi :  -9.2943     XC(G=0):  -1.3683     alpha+bet : -0.2276


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.2399      2.00000
      2      -0.4277      0.00000
      3       0.8543      0.00000
      4       2.4334      0.00000
      5       2.4334      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

 pseudopotential strength for first ion, spin component:           1
 -2.343  -4.038   0.000   0.000  -0.002
 -4.038  -6.872   0.000   0.000  -0.006
  0.000   0.000  -0.339  -0.000  -0.000
  0.000   0.000  -0.000  -0.339   0.000
 -0.002  -0.006  -0.000   0.000  -0.333
 total augmentation occupancy for first ion, spin component:           1
  4.327  -0.976   0.000   0.000   0.470
 -0.976   0.220   0.000   0.000  -0.106
  0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000
  0.470  -0.106   0.000   0.000   0.051


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0120: real time    0.0109
    FORLOC:  cpu time    0.0040: real time    0.0045
    FORNL :  cpu time    0.0040: real time    0.0028
    STRESS:  cpu time    0.0240: real time    0.0233
    FORHAR:  cpu time    0.0360: real time    0.0345
    MIXING:  cpu time    0.0040: real time    0.0049
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.04016     0.04016     0.04016
  Ewald      14.20992    -3.87250    -3.87250     0.00000     0.00000     0.00000
  Hartree     8.11453     7.33221     7.33221    -0.00000    -0.00000    -0.00000
  E(xc)      -5.73288    -5.95755    -5.95755     0.00000    -0.00000     0.00000
  Local     -24.18121   -13.57472   -13.57472     0.00000     0.00000    -0.00000
  n-local    -6.50485    -5.55155    -5.55155     0.00000    -0.00000    -0.00000
  augment     0.17642     0.24407     0.24407    -0.00000    -0.00000    -0.00000
  Kinetic    13.71388    20.72737    20.72737    -0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.16403    -0.61252    -0.61252     0.00000     0.00000    -0.00000
  in kB      -1.08313    -4.04453    -4.04453     0.00000     0.00000    -0.00000
  external pressure =       -3.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      250.00
  volume of cell :      242.64
      direct lattice vectors                 reciprocal lattice vectors
     6.740000000  0.000000000  0.000000000     0.148367953  0.000000000  0.000000000
     0.000000000  6.000000000  0.000000000     0.000000000  0.166666667  0.000000000
     0.000000000  0.000000000  6.000000000     0.000000000  0.000000000  0.166666667

  length of vectors
     6.740000000  6.000000000  6.000000000     0.148367953  0.166666667  0.166666667


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.205E+02 -.118E-13 0.613E-06   -.262E+02 -.419E-19 -.133E-17   0.523E+01 0.000E+00 0.000E+00   -.118E-03 0.328E-15 -.157E-15
   -.205E+02 0.111E-13 -.613E-06   0.262E+02 0.485E-17 0.631E-17   -.523E+01 0.000E+00 0.129E-25   0.118E-03 0.310E-15 0.118E-15
 -----------------------------------------------------------------------------------------------
   0.355E-13 -.643E-15 0.103E-12   0.000E+00 0.481E-17 0.499E-17   -.888E-15 0.000E+00 0.129E-25   -.340E-15 0.638E-15 -.389E-16


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.00000      3.00000      3.00000        -0.390966     -0.000000      0.000000
      3.74000      3.00000      3.00000         0.390966      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.70397029 eV

  energy  without entropy=       -6.70397029  energy(sigma->0) =       -6.70397029



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


    POTLOK:  cpu time    0.1360: real time    0.1357


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


 writing wavefunctions
     LOOP+:  cpu time    2.5440: real time    2.5042
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    41927. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        157. kBytes
   fftplans  :       4572. kBytes
   grid      :       7021. kBytes
   one-center:          2. kBytes
   wavefun   :        175. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        3.064
                            User time (sec):        2.920
                          System time (sec):        0.144
                         Elapsed time (sec):        3.021
  
                   Maximum memory used (kb):       35324.
                   Average memory used (kb):           0.
  
                          Minor page faults:        53358
                          Major page faults:            0
                 Voluntary context switches:          575
