 vasp.5.3.5 31Mar14 (build Sep 28 2016 15:36:23) complex                         
 executed on              EXABYTE date 2017.08.22  01:58:26
 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 Si_sv_GW 29Sep2009                
 POTCAR:    PAW Si_sv_GW 29Sep2009                
   VRHFIN =Si: s2p2                                                             
   LEXCH  = PE                                                                  
   EATOM  =  2779.1055 eV,  204.2585 Ry                                         
                                                                                
   TITEL  = PAW Si_sv_GW 29Sep2009                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =   28.085; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    1.600    outmost cutoff radius                                   
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)           
   ENMAX  =  547.578; ENMIN  =  410.683 eV                                      
   RCLOC  =    1.712    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   = 1153.827                                                            
   RMAX   =    1.635    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.645    radius for radial grids                                 
   RDEPT  =    1.500    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1785.8828   2.0000                                         
     2  1  1.50       -95.5546   6.0000                                         
     2  1  1.50       -97.9619   0.0000                                         
     3  1  0.50        -4.0811   2.0000                                         
     2  0  0.50      -139.4969   2.0000                                         
     2  0  0.50      -141.5006   0.0000                                         
     3  0  0.50       -10.8127   2.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
     4  3  2.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -95.5545942     23  1.400                                             
     1    -97.9619472     23  1.400                                             
     1     -4.0811372     23  1.400                                             
     0   -139.4969013     23  1.100                                             
     0   -141.5005904     23  1.100                                             
     0    -10.8127223     23  1.400                                             
     2     -1.3605826     23  1.600                                             
     2     81.6349560     23  1.600                                             
     3     -1.3605826     23  1.600                                             
  local pseudopotential read in
  kinetic energy density of atom read in
  atomic valenz-charges 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=           1  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=           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=           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
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           9
   number of lm-projection operators is LMMAX =          29

  PAW Si_sv_GW 29Sep2009                :
 energy of atom  1       EATOM=-2779.1055
 kinetic energy error for atom=    0.2409 (will be added to EATOM!!)


 POSCAR: Silicon FCC                             
  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  0.000  0.000  0.000-   2 2.37   2 2.37   2 2.37   2 2.37
   2  0.250  0.250  0.250-   1 2.37   1 2.37   1 2.37   1 2.37

  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4687638457
  
  Lattice vectors:
  
 A1 = (   3.3489200000,   0.0000000000,   1.9335000000)
 A2 = (   1.1163070000,   3.1573920000,   1.9335000000)
 A3 = (   0.0000000000,   0.0000000000,   3.8670000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


 KPOINTS: kpoints path                            
  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   120.000000    -0.471405    -0.333333    -0.816497     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.471405     0.333333     0.816497     0.000000     0.000000     0.000000
    4    -1.000000    90.000000    -0.816497    -0.577350    -0.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.866025    -0.000000     0.500000     0.000000     0.000000     0.000000
    6    -1.000000    90.000000     0.408248    -0.577350     0.707107     0.000000     0.000000     0.000000
    7     1.000000   180.000000     0.816497     0.577350     0.000000     0.000000     0.000000     0.000000
    8     1.000000   120.000000     0.942809    -0.333333    -0.000000     0.000000     0.000000     0.000000
    9     1.000000   120.000000    -0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   10    -1.000000    90.000000     0.816497     0.577350    -0.000000     0.000000     0.000000     0.000000
   11    -1.000000    90.000000     0.408248    -0.577350    -0.707107     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.288675     0.816497     0.500000     0.000000     0.000000     0.000000
   13     1.000000   120.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   14     1.000000   120.000000     0.471405     0.333333    -0.816497     0.000000     0.000000     0.000000
   15     1.000000   180.000000    -0.408248     0.577350     0.707107     0.000000     0.000000     0.000000
   16    -1.000000    90.000000    -0.408248     0.577350    -0.707107     0.000000     0.000000     0.000000
   17    -1.000000   180.000000     0.000000    -0.000000     1.000000     0.000000     0.000000     0.000000
   18    -1.000000    90.000000    -0.408248     0.577350     0.707107     0.000000     0.000000     0.000000
   19     1.000000   120.000000    -0.942809     0.333333    -0.000000     0.000000     0.000000     0.000000
   20     1.000000   180.000000    -0.408248     0.577350    -0.707107     0.000000     0.000000     0.000000
   21     1.000000   120.000000    -0.471405    -0.333333     0.816497     0.000000     0.000000     0.000000
   22    -1.000000   180.000000     0.288675     0.816497    -0.500000     0.000000     0.000000     0.000000
   23    -1.000000   180.000000     0.577350    -0.816497     0.000000     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.866025    -0.000000    -0.500000     0.000000     0.000000     0.000000
   25    -1.000000     0.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   26    -1.000000   120.000000    -0.471405    -0.333333    -0.816497     0.250000     0.250000     0.250000
   27    -1.000000   120.000000     0.471405     0.333333     0.816497     0.250000     0.250000     0.250000
   28     1.000000    90.000000    -0.816497    -0.577350    -0.000000     0.250000     0.250000     0.250000
   29     1.000000   180.000000     0.866025    -0.000000     0.500000     0.250000     0.250000     0.250000
   30     1.000000    90.000000     0.408248    -0.577350     0.707107     0.250000     0.250000     0.250000
   31    -1.000000   180.000000     0.816497     0.577350     0.000000     0.250000     0.250000     0.250000
   32    -1.000000   120.000000     0.942809    -0.333333    -0.000000     0.250000     0.250000     0.250000
   33    -1.000000   120.000000    -0.000000    -1.000000     0.000000     0.250000     0.250000     0.250000
   34     1.000000    90.000000     0.816497     0.577350    -0.000000     0.250000     0.250000     0.250000
   35     1.000000    90.000000     0.408248    -0.577350    -0.707107     0.250000     0.250000     0.250000
   36     1.000000   180.000000     0.288675     0.816497     0.500000     0.250000     0.250000     0.250000
   37    -1.000000   120.000000     0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   38    -1.000000   120.000000     0.471405     0.333333    -0.816497     0.250000     0.250000     0.250000
   39    -1.000000   180.000000    -0.408248     0.577350     0.707107     0.250000     0.250000     0.250000
   40     1.000000    90.000000    -0.408248     0.577350    -0.707107     0.250000     0.250000     0.250000
   41     1.000000   180.000000     0.000000    -0.000000     1.000000     0.250000     0.250000     0.250000
   42     1.000000    90.000000    -0.408248     0.577350     0.707107     0.250000     0.250000     0.250000
   43    -1.000000   120.000000    -0.942809     0.333333    -0.000000     0.250000     0.250000     0.250000
   44    -1.000000   180.000000    -0.408248     0.577350    -0.707107     0.250000     0.250000     0.250000
   45    -1.000000   120.000000    -0.471405    -0.333333     0.816497     0.250000     0.250000     0.250000
   46     1.000000   180.000000     0.288675     0.816497    -0.500000     0.250000     0.250000     0.250000
   47     1.000000   180.000000     0.577350    -0.816497     0.000000     0.250000     0.250000     0.250000
   48     1.000000   180.000000     0.866025    -0.000000    -0.500000     0.250000     0.250000     0.250000


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      9   non local SUM 2l+1 LMDIM =     29
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6553
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               2
 NGX,Y,Z   is equivalent  to a cutoff of  10.32, 10.32, 10.32 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  20.64, 20.64, 20.64 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    22 NGY =   22 NGZ =   22
 SYSTEM =  unknown system                          
 POSCAR =  Silicon FCC                             

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =     11    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  =  547.6 eV  40.25 Ry    6.34 a.u.   7.38  7.38  7.38*2*pi/ulx,y,z
   ENINI  =  547.6     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # 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  =      0    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=  -0.342E-27a.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 =  28.09
  Ionic Valenz
   ZVAL   =  12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      24.0000    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  =   0.05  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   =      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 =  0.16E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.44       137.97
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.370701  2.590249 25.562919  1.878822
  Thomas-Fermi vector in A             =   2.496464

 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 remain constant 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
 no mixing
 using additional bands            4
 reciprocal scheme for non local part
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections 
 WARNING: stress and forces are not correct
  (second derivative of E(xc) not defined)
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      547.58
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     3.348920000  0.000000000  1.933500000     0.298603729 -0.105572394  0.000000000
     1.116307000  3.157392000  1.933500000     0.000000000  0.316717088  0.000000000
     0.000000000  0.000000000  3.867000000    -0.149301864 -0.105572347  0.258598397

  length of vectors
     3.866999795  3.866999846  3.867000000     0.316717094  0.316717088  0.316717063



 old parameters found on file WAVECAR:
  energy-cutoff  :      547.58
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     3.348920000  0.000000000  1.933500000     0.298603729 -0.105572394  0.000000000
     1.116307000  3.157392000  1.933500000     0.000000000  0.316717088  0.000000000
     0.000000000  0.000000000  3.867000000    -0.149301864 -0.105572347  0.258598397

  length of vectors


 k-points in units of 2pi/SCALE and weight: kpoints path                            
   0.00000000  0.00000000  0.00000000       0.333
  -0.07465093 -0.05278617  0.12929920       0.333
  -0.07465093  0.10557237  0.12929920       0.333

 k-points in reciprocal lattice and weights: kpoints path                            
   0.00000000  0.00000000  0.00000000       0.333
   0.00000000  0.00000000  0.50000000       0.333
   0.00000000  0.50000000  0.50000000       0.333

 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.11630675  0.78934800  1.93350000



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    1243
 k-point  2 :   0.0000 0.0000 0.5000  plane waves:    1194
 k-point  3 :   0.0000 0.5000 0.5000  plane waves:    1162

 maximum and minimum number of plane-waves per node :      1243     1162

 maximum number of plane-waves:      1243
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7

 WARNING: aliasing errors must be expected set NGX to  30 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    41917. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        904. kBytes
   fftplans  :       3916. kBytes
   grid      :       6018. kBytes
   one-center:         80. kBytes
   wavefun   :        999. kBytes

     INWAV:  cpu time    0.00: real time    0.00
 initial charge density was supplied:
 number of electron      24.0000101 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         6099 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.514
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.12: real time    0.12
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.21: real time    0.21
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.34: real time    0.34

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.1170651E+01  (-0.1055673E+03)
 number of electron      24.0000101 magnetization 
 augmentation part       24.0000101 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.35390443
  Ewald energy   TEWEN  =     -2042.49083880
  -Hartree energ DENC   =     -1483.54554722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01781539
  PAW double counting   =      3174.63986600    -3914.56631517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1571.30880202
  atomic energy  EATOM  =      5557.72926676
  ---------------------------------------------------
  free energy    TOTEN  =        -1.17065063 eV

  energy without entropy =       -1.17065063  energy(sigma->0) =       -1.17065063


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




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


     EDDAV:  cpu time    0.17: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.17: real time    0.17

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.3750776E+01  (-0.3750525E+01)
 number of electron      24.0000101 magnetization 
 augmentation part       24.0000101 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.35390443
  Ewald energy   TEWEN  =     -2042.49083880
  -Hartree energ DENC   =     -1483.54554722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01781539
  PAW double counting   =      3174.63986600    -3914.56631517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1575.05957804
  atomic energy  EATOM  =      5557.72926676
  ---------------------------------------------------
  free energy    TOTEN  =        -4.92142665 eV

  energy without entropy =       -4.92142665  energy(sigma->0) =       -4.92142665


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




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


     EDDAV:  cpu time    0.17: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.17: real time    0.17

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1533493E+00  (-0.1533488E+00)
 number of electron      24.0000101 magnetization 
 augmentation part       24.0000101 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.35390443
  Ewald energy   TEWEN  =     -2042.49083880
  -Hartree energ DENC   =     -1483.54554722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01781539
  PAW double counting   =      3174.63986600    -3914.56631517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1575.21292739
  atomic energy  EATOM  =      5557.72926676
  ---------------------------------------------------
  free energy    TOTEN  =        -5.07477600 eV

  energy without entropy =       -5.07477600  energy(sigma->0) =       -5.07477600


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




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


     EDDAV:  cpu time    0.19: real time    0.19
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.19: real time    0.19

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.1420453E-01  (-0.1420450E-01)
 number of electron      24.0000101 magnetization 
 augmentation part       24.0000101 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.35390443
  Ewald energy   TEWEN  =     -2042.49083880
  -Hartree energ DENC   =     -1483.54554722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01781539
  PAW double counting   =      3174.63986600    -3914.56631517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1575.22713191
  atomic energy  EATOM  =      5557.72926676
  ---------------------------------------------------
  free energy    TOTEN  =        -5.08898053 eV

  energy without entropy =       -5.08898053  energy(sigma->0) =       -5.08898053


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




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


     EDDAV:  cpu time    0.17: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.17: real time    0.17

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.1427170E-02  (-0.1427170E-02)
 number of electron      24.0000101 magnetization 
 augmentation part       24.0000101 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.35390443
  Ewald energy   TEWEN  =     -2042.49083880
  -Hartree energ DENC   =     -1483.54554722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01781539
  PAW double counting   =      3174.63986600    -3914.56631517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1575.22855908
  atomic energy  EATOM  =      5557.72926676
  ---------------------------------------------------
  free energy    TOTEN  =        -5.09040770 eV

  energy without entropy =       -5.09040770  energy(sigma->0) =       -5.09040770


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




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


     EDDAV:  cpu time    0.15: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.15: real time    0.15

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.9359563E-05  (-0.9359532E-05)
 number of electron      24.0000101 magnetization 
 augmentation part       24.0000101 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.35390443
  Ewald energy   TEWEN  =     -2042.49083880
  -Hartree energ DENC   =     -1483.54554722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01781539
  PAW double counting   =      3174.63986600    -3914.56631517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1575.22856844
  atomic energy  EATOM  =      5557.72926676
  ---------------------------------------------------
  free energy    TOTEN  =        -5.09041706 eV

  energy without entropy =       -5.09041706  energy(sigma->0) =       -5.09041706


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




 average (electrostatic) potential at core
  the test charge radii are     0.8164
  (the norm of the test charge is              1.0000)
       1 -44.5147       2 -44.5147



 E-fermi :   3.2034     XC(G=0):  -9.6143     alpha+bet : -8.6200


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -130.6801      2.00000
      2    -130.6499      2.00000
      3     -86.7526      2.00000
      4     -86.7526      2.00000
      5     -86.7526      2.00000
      6     -86.7398      2.00000
      7     -86.7398      2.00000
      8     -86.7398      2.00000
      9      -9.0024      2.00000
     10       2.8786      2.00000
     11       2.8786      2.00000
     12       2.8787      2.00000
     13       5.2953      0.00000
     14       5.2953      0.00000
     15       5.2954      0.00000
     16       6.0026      0.00000

 k-point     2 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1    -130.6524      2.00000
      2    -130.6319      2.00000
      3     -86.7498      2.00000
      4     -86.7498      2.00000
      5     -86.7488      2.00000
      6     -86.7369      2.00000
      7     -86.7356      2.00000
      8     -86.7356      2.00000
      9      -6.7056      2.00000
     10      -4.0662      2.00000
     11       1.6651      2.00000
     12       1.6652      2.00000
     13       4.2852      0.00000
     14       6.0805      0.00000
     15       6.0806      0.00000
     16      10.4904      0.00000

 k-point     3 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1    -130.6239      2.00000
      2    -130.6239      2.00000
      3     -86.7490      2.00000
      4     -86.7490      2.00000
      5     -86.7391      2.00000
      6     -86.7391      2.00000
      7     -86.7298      2.00000
      8     -86.7297      2.00000
      9      -4.9133      2.00000
     10      -4.9132      2.00000
     11       0.0118      2.00000
     12       0.0118      2.00000
     13       3.5119      0.00000
     14       3.5119      0.00000
     15      12.7279      0.00000
     16      12.7281      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
*******   0.000   0.000 -96.307   0.000   0.000   2.528  -0.000
  0.000 *******   0.000   0.000 -96.307   0.000  -0.000   2.528
  0.000   0.000 *******   0.000   0.000 -96.307  -0.000  -0.000
-96.307   0.000   0.000 -92.406   0.000   0.000   2.514  -0.000
  0.000 -96.307   0.000   0.000 -92.406   0.000  -0.000   2.514
  0.000   0.000 -96.307   0.000   0.000 -92.406  -0.000  -0.000
  2.528  -0.000  -0.000   2.514  -0.000  -0.000   1.074  -0.000
 -0.000   2.528  -0.000  -0.000   2.514  -0.000  -0.000   1.074
 -0.000  -0.000   2.528  -0.000  -0.000   2.514   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  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   0.001   0.000   0.000  -0.001
  0.001  -0.000   0.002   0.001  -0.000   0.002  -0.000   0.000
  0.000   0.002  -0.000   0.000   0.002  -0.000  -0.000  -0.001
  0.002   0.000  -0.001   0.002   0.000  -0.001  -0.001  -0.000
  0.000  -0.000  -0.005   0.000  -0.000  -0.004  -0.000   0.000
  0.000  -0.005  -0.000   0.000  -0.004  -0.000  -0.000   0.001
 -0.004   0.000  -0.006  -0.004   0.000  -0.005   0.001  -0.000
 -0.000  -0.006   0.000  -0.000  -0.006   0.000   0.000   0.001
 -0.007  -0.000   0.003  -0.007  -0.000   0.003   0.001   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.667   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.667   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.667   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   2.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   2.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time    0.04: real time    0.04
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.10: real time    0.10
    STRESS:  cpu time    0.20: real time    0.20
    FORHAR:  cpu time    0.02: real time    0.02
    OFIELD:  cpu time    0.01: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   128.35390   128.35390   128.35390
  Ewald    -680.83053  -680.83053  -680.83070    -0.00004    -0.00000    -0.00000
  Hartree   496.64555   496.64554   496.64549     0.00000    -0.00000    -0.00000
  E(xc)    -158.16995  -158.16995  -158.16993     0.00000     0.00001     0.00001
  Local      56.24261    56.24182    56.24607     0.00117     0.00199     0.00281
  n-local  -296.86167  -296.97371  -297.95448     0.14865    -0.25499     0.93420
  augment    47.08429    47.08503    47.08134    -0.00104    -0.00181    -0.00256
  Kinetic   411.89871   411.79288   406.86156     0.14269    -0.24694     4.35695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.24705     2.24705     2.24705     0.00000    -0.00000     0.00000
  in kB      88.04735    88.04735    88.04736     0.00001    -0.00000     0.00000
  external pressure =       88.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      547.58
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     3.348920000  0.000000000  1.933500000     0.298603729 -0.105572394  0.000000000
     1.116307000  3.157392000  1.933500000     0.000000000  0.316717088  0.000000000
     0.000000000  0.000000000  3.867000000    -0.149301864 -0.105572347  0.258598397

  length of vectors
     3.866999795  3.866999846  3.867000000     0.316717094  0.316717088  0.316717063


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.745E-04 -.389E-04 -.108E-05   0.827E-04 0.426E-04 -.307E-13   -.330E-16 0.139E-16 -.173E-17   0.168E-05 0.101E-05 0.138E-05
   0.745E-04 0.389E-04 0.108E-05   -.827E-04 -.426E-04 0.305E-13   0.330E-16 -.156E-16 0.520E-17   -.168E-05 -.101E-05 -.138E-05
 -----------------------------------------------------------------------------------------------
   0.273E-11 0.444E-12 -.142E-11   0.330E-14 -.354E-15 -.206E-15   0.000E+00 -.173E-17 0.347E-17   -.130E-11 -.125E-11 0.889E-12


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      1.11631      0.78935      1.93350         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -5.09041706 eV

  energy  without entropy=       -5.09041706  energy(sigma->0) =       -5.09041706



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


    POTLOK:  cpu time    0.08: real time    0.08


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


 writing wavefunctions
     LOOP+:  cpu time    1.74: real time    1.74
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    41917. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        904. kBytes
   fftplans  :       3916. kBytes
   grid      :       6018. kBytes
   one-center:         80. kBytes
   wavefun   :        999. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        2.131
                            User time (sec):        1.331
                          System time (sec):        0.800
                         Elapsed time (sec):        2.135
  
                   Maximum memory used (kb):       28612.
                   Average memory used (kb):           0.
  
                          Minor page faults:         7675
                          Major page faults:            0
                 Voluntary context switches:           94
