 vasp.5.3.5 31Mar14 (build Sep 28 2016 15:36:23) complex                         
 executed on              EXABYTE date 2017.08.21  03:15:46
 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: Automatic mesh                          

Automatic generation of k-mesh.
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
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      4.000000
  0.500000  0.500000  0.000000      3.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.149302 -0.052786  0.000000      4.000000
  0.149302  0.105572  0.000000      3.000000
 


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




 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 =      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  =  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  =      F    write 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 =      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  =   0.05


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


  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



 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.125
   0.14930186 -0.05278620  0.00000000       0.500
   0.14930186  0.10557235  0.00000000       0.375

 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.500
   0.50000000  0.50000000  0.00000000       0.375

 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 :   0.5000 0.0000 0.0000  plane waves:    1194
 k-point  3 :   0.5000 0.5000 0.0000  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
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   3375 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      24.0000000 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    0.11: real time    0.11
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.17: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.29: real time    0.29

 eigenvalue-minimisations  :   120
 total energy-change (2. order) : 0.4293530E+03  (-0.2062785E+04)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.35390443
  Ewald energy   TEWEN  =     -2042.49083880
  -Hartree energ DENC   =     -1464.75570583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.54426362
  PAW double counting   =      3040.29948599    -3777.14605707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1162.18136712
  atomic energy  EATOM  =      5557.72926676
  ---------------------------------------------------
  free energy    TOTEN  =       429.35295198 eV

  energy without entropy =      429.35295198  energy(sigma->0) =      429.35295198


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




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


     EDDAV:  cpu time    0.16: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    0.16

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.3351726E+03  (-0.3338788E+03)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.35390443
  Ewald energy   TEWEN  =     -2042.49083880
  -Hartree energ DENC   =     -1464.75570583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.54426362
  PAW double counting   =      3040.29948599    -3777.14605707
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -1497.35398925
  atomic energy  EATOM  =      5557.72926676
  ---------------------------------------------------
  free energy    TOTEN  =        94.18032983 eV

  energy without entropy =       94.18032984  energy(sigma->0) =       94.18032984


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




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


     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  :   120
 total energy-change (2. order) :-0.8835507E+02  (-0.8828178E+02)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.35390443
  Ewald energy   TEWEN  =     -2042.49083880
  -Hartree energ DENC   =     -1464.75570583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.54426362
  PAW double counting   =      3040.29948599    -3777.14605707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1585.70905437
  atomic energy  EATOM  =      5557.72926676
  ---------------------------------------------------
  free energy    TOTEN  =         5.82526472 eV

  energy without entropy =        5.82526472  energy(sigma->0) =        5.82526472


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




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


     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  :   112
 total energy-change (2. order) :-0.1252636E+02  (-0.1252538E+02)
 number of electron      24.0000000 magnetization 
 augmentation part       24.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.35390443
  Ewald energy   TEWEN  =     -2042.49083880
  -Hartree energ DENC   =     -1464.75570583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.54426362
  PAW double counting   =      3040.29948599    -3777.14605707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1598.23541499
  atomic energy  EATOM  =      5557.72926676
  ---------------------------------------------------
  free energy    TOTEN  =        -6.70109590 eV

  energy without entropy =       -6.70109590  energy(sigma->0) =       -6.70109590


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




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


     EDDAV:  cpu time    0.21: real time    0.20
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.25

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1801459E+01  (-0.1801457E+01)
 number of electron      24.0000101 magnetization 
 augmentation part       10.2635069 magnetization 

 Broyden mixing:
  rms(total) = 0.39478E+00    rms(broyden)= 0.39457E+00
  rms(prec ) = 0.11635E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.35390443
  Ewald energy   TEWEN  =     -2042.49083880
  -Hartree energ DENC   =     -1464.75570583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.54426362
  PAW double counting   =      3040.29948599    -3777.14605707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1600.03687382
  atomic energy  EATOM  =      5557.72926676
  ---------------------------------------------------
  free energy    TOTEN  =        -8.50255473 eV

  energy without entropy =       -8.50255473  energy(sigma->0) =       -8.50255473


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




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


    POTLOK:  cpu time    0.10: real time    0.10
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.19: real time    0.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.02: real time    0.04
    MIXING:  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) : 0.1944857E+00  (-0.4661946E-01)
 number of electron      24.0000101 magnetization 
 augmentation part       10.2552996 magnetization 

 Broyden mixing:
  rms(total) = 0.23728E+00    rms(broyden)= 0.23726E+00
  rms(prec ) = 0.69709E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4754
  2.4754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.35390443
  Ewald energy   TEWEN  =     -2042.49083880
  -Hartree energ DENC   =     -1472.66412349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.70249018
  PAW double counting   =      3111.64357481    -3850.62861474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1589.95372815
  atomic energy  EATOM  =      5557.72926676
  ---------------------------------------------------
  free energy    TOTEN  =        -8.30806901 eV

  energy without entropy =       -8.30806901  energy(sigma->0) =       -8.30806901


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




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


    POTLOK:  cpu time    0.09: real time    0.09
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.20: real time    0.20
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.35: real time    0.34

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.1065198E+00  (-0.2822173E-01)
 number of electron      24.0000101 magnetization 
 augmentation part       10.2447367 magnetization 

 Broyden mixing:
  rms(total) = 0.23489E-01    rms(broyden)= 0.23474E-01
  rms(prec ) = 0.55444E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2846
  2.2846  2.2846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.35390443
  Ewald energy   TEWEN  =     -2042.49083880
  -Hartree energ DENC   =     -1484.15298436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.02954815
  PAW double counting   =      3198.72579968    -3939.71461530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1576.68162972
  atomic energy  EATOM  =      5557.72926676
  ---------------------------------------------------
  free energy    TOTEN  =        -8.20154917 eV

  energy without entropy =       -8.20154917  energy(sigma->0) =       -8.20154917


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




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


    POTLOK:  cpu time    0.09: real time    0.09
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.16: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.31: real time    0.31

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.6207641E-02  (-0.1112446E-02)
 number of electron      24.0000101 magnetization 
 augmentation part       10.2509346 magnetization 

 Broyden mixing:
  rms(total) = 0.59141E-02    rms(broyden)= 0.59139E-02
  rms(prec ) = 0.14145E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9809
  1.2605  2.5420  2.1403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.35390443
  Ewald energy   TEWEN  =     -2042.49083880
  -Hartree energ DENC   =     -1483.18959566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.00425388
  PAW double counting   =      3174.61035842    -3914.11042339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1579.11468244
  atomic energy  EATOM  =      5557.72926676
  ---------------------------------------------------
  free energy    TOTEN  =        -8.20775681 eV

  energy without entropy =       -8.20775681  energy(sigma->0) =       -8.20775681


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




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


    POTLOK:  cpu time    0.09: real time    0.09
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.15: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.03: real time    0.03
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.28: real time    0.28

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.4511278E-03  (-0.6420616E-04)
 number of electron      24.0000101 magnetization 
 augmentation part       10.2499409 magnetization 

 Broyden mixing:
  rms(total) = 0.28275E-02    rms(broyden)= 0.28273E-02
  rms(prec ) = 0.62998E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9962
  2.8742  2.4488  0.9525  1.7094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.35390443
  Ewald energy   TEWEN  =     -2042.49083880
  -Hartree energ DENC   =     -1483.40451866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01329554
  PAW double counting   =      3174.46266202    -3914.21784890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1578.65413032
  atomic energy  EATOM  =      5557.72926676
  ---------------------------------------------------
  free energy    TOTEN  =        -8.20820794 eV

  energy without entropy =       -8.20820794  energy(sigma->0) =       -8.20820794


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




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


    POTLOK:  cpu time    0.10: real time    0.10
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.14: real time    0.14
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.25: real time    0.25

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.9951230E-04  (-0.1507887E-04)
 number of electron      24.0000101 magnetization 
 augmentation part       10.2499409 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       128.35390443
  Ewald energy   TEWEN  =     -2042.49083880
  -Hartree energ DENC   =     -1483.53939578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01804788
  PAW double counting   =      3174.79183935    -3914.75317348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1578.31795780
  atomic energy  EATOM  =      5557.72926676
  ---------------------------------------------------
  free energy    TOTEN  =        -8.20830745 eV

  energy without entropy =       -8.20830745  energy(sigma->0) =       -8.20830745


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




 average (electrostatic) potential at core
  the test charge radii are     0.8164
  (the norm of the test charge is              1.0000)
       1 -44.5133       2 -44.5133



 E-fermi :   3.2090     XC(G=0):  -9.6156     alpha+bet : -8.6200


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -130.6782      2.00000
      2    -130.6481      2.00000
      3     -86.7506      2.00000
      4     -86.7506      2.00000
      5     -86.7506      2.00000
      6     -86.7379      2.00000
      7     -86.7379      2.00000
      8     -86.7379      2.00000
      9      -9.0026      2.00000
     10       2.8751      2.00000
     11       2.8751      2.00000
     12       2.8752      2.00000
     13       5.2991      0.00000
     14       5.2991      0.00000
     15       5.2992      0.00000
     16       6.0054      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -130.6506      2.00000
      2    -130.6301      2.00000
      3     -86.7478      2.00000
      4     -86.7478      2.00000
      5     -86.7468      2.00000
      6     -86.7350      2.00000
      7     -86.7336      2.00000
      8     -86.7336      2.00000
      9      -6.7058      2.00000
     10      -4.0666      2.00000
     11       1.6633      2.00000
     12       1.6634      2.00000
     13       4.2865      0.00000
     14       6.0831      0.00000
     15       6.0832      0.00000
     16      10.4893      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1    -130.6221      2.00000
      2    -130.6221      2.00000
      3     -86.7471      2.00000
      4     -86.7471      2.00000
      5     -86.7372      2.00000
      6     -86.7372      2.00000
      7     -86.7278      2.00000
      8     -86.7278      2.00000
      9      -4.9136      2.00000
     10      -4.9135      2.00000
     11       0.0111      2.00000
     12       0.0111      2.00000
     13       3.5124      0.00000
     14       3.5124      0.00000
     15      12.7339      0.00000
     16      12.7340      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 -96.305   0.000   0.000   2.528  -0.000
  0.000 *******   0.000   0.000 -96.305   0.000  -0.000   2.528
  0.000   0.000 *******   0.000   0.000 -96.305  -0.000  -0.000
-96.305   0.000   0.000 -92.404   0.000   0.000   2.514  -0.000
  0.000 -96.305   0.000   0.000 -92.404   0.000  -0.000   2.514
  0.000   0.000 -96.305   0.000   0.000 -92.404  -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  -0.003  -0.000   0.000  -0.004   0.000  -0.000
 -0.000  -0.003   0.000  -0.000  -0.004   0.000   0.000  -0.005
 -0.002  -0.000  -0.003  -0.003  -0.000  -0.004  -0.004   0.000
  0.000  -0.004  -0.000   0.000  -0.005  -0.000  -0.000  -0.007
 -0.004   0.000   0.002  -0.005   0.000   0.003  -0.008  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.002  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.002  -0.000  -0.000   0.007
  0.000   0.000   0.000   0.001   0.000   0.002   0.006  -0.000
 -0.000   0.001   0.000  -0.000   0.002   0.000   0.000   0.009
  0.001  -0.000  -0.000   0.002  -0.000  -0.001   0.010   0.000
  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  -0.001
  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  -0.001   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
 total augmentation occupancy for first ion, spin component:           1
  2.309  -0.000   0.000  -0.193   0.000  -0.000  -0.185  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.010   0.000
 -0.000   2.309   0.000   0.000  -0.193  -0.000   0.000  -0.185   0.000  -0.000   0.000  -0.000  -0.000  -0.012  -0.000  -0.016
  0.000  -0.000   2.309  -0.000  -0.000  -0.193  -0.000   0.000  -0.185   0.000  -0.000  -0.000  -0.012   0.000  -0.014   0.000
 -0.193  -0.000  -0.000   0.071   0.000   0.000   0.215  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.010  -0.000
 -0.000  -0.193  -0.000  -0.000   0.071   0.000   0.000   0.215  -0.000   0.000   0.000   0.000   0.000   0.012   0.000   0.017
 -0.000  -0.000  -0.193   0.000   0.000   0.071   0.000  -0.000   0.215  -0.000   0.000  -0.000   0.012  -0.000   0.014  -0.000
 -0.185  -0.000  -0.000   0.215  -0.000   0.000   1.055   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.053   0.000
 -0.000  -0.185   0.000   0.000   0.215  -0.000   0.000   1.055   0.000   0.000  -0.000  -0.000   0.000   0.062   0.000   0.087
 -0.000  -0.000  -0.185   0.000   0.000   0.215   0.000   0.000   1.055   0.000  -0.000  -0.000   0.062  -0.000   0.075  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   1.517   0.195  -0.270   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.195   0.114   0.260  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.270   0.260   1.221  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.012  -0.000   0.000   0.012  -0.000   0.000   0.062   0.000  -0.000  -0.000   0.005  -0.000   0.005  -0.000
  0.000  -0.012   0.000  -0.000   0.012  -0.000  -0.000   0.062  -0.000   0.000  -0.000  -0.000  -0.000   0.005  -0.000   0.005
 -0.010  -0.000  -0.014   0.010   0.000   0.014   0.053   0.000   0.075   0.000  -0.000  -0.000   0.005   0.000   0.010   0.000
  0.000  -0.016  -0.000  -0.000   0.017  -0.000  -0.000   0.087  -0.000  -0.000  -0.000  -0.000   0.000   0.005   0.000   0.009
 -0.017  -0.000   0.008   0.018   0.000  -0.008   0.092   0.000  -0.044   0.000  -0.000  -0.000  -0.003  -0.000   0.002  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.001   0.000  -0.000   0.003   0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.000   0.002  -0.002  -0.000  -0.002  -0.007  -0.000  -0.008  -0.003   0.003   0.012  -0.001   0.000  -0.001   0.000
  0.000  -0.003  -0.000  -0.000   0.003  -0.000   0.000   0.013   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000   0.001
  0.001   0.000  -0.002  -0.001  -0.000   0.002  -0.006  -0.000   0.010  -0.002   0.002   0.009   0.001  -0.000   0.000  -0.000
  0.000  -0.001   0.000  -0.000   0.001  -0.000  -0.000   0.003   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.000  -0.000   0.002   0.000   0.000   0.010   0.000   0.001  -0.003   0.003   0.013   0.000  -0.000   0.001   0.000
  0.000  -0.001   0.000  -0.000   0.001   0.000  -0.000   0.004  -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  -0.003   0.000   0.005   0.001  -0.001  -0.003   0.000  -0.000   0.000  -0.000


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


    CHARGE:  cpu time    0.02: real time    0.04
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.09: real time    0.09
    STRESS:  cpu time    0.19: real time    0.19
    FORHAR:  cpu time    0.02: real time    0.02
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: 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   494.51817   494.51816   494.51810     0.00000    -0.00000    -0.00000
  E(xc)    -158.16987  -158.16987  -158.16985     0.00001     0.00001     0.00001
  Local      58.15046    58.14967    58.15392     0.00117     0.00199     0.00281
  n-local  -300.09360  -298.00385  -297.22436    -0.17540    -0.00027    -0.00103
  augment    47.07651    47.07725    47.07355    -0.00105    -0.00182    -0.00257
  Kinetic   398.88033   409.36991   412.61615     0.53237     0.00002     0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.38642    -2.38642    -2.38642    -0.00000     0.00000     0.00000
  in kB     -93.50829   -93.50828   -93.50830    -0.00001     0.00000     0.00000
  external pressure =      -93.51 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
 -----------------------------------------------------------------------------------------------
   -.736E-04 -.385E-04 -.147E-05   0.827E-04 0.426E-04 -.307E-13   0.538E-16 0.416E-16 0.694E-16   0.132E-05 0.940E-06 0.233E-05
   0.736E-04 0.385E-04 0.147E-05   -.827E-04 -.426E-04 0.305E-13   -.546E-16 -.243E-16 -.486E-16   -.132E-05 -.940E-06 -.233E-05
 -----------------------------------------------------------------------------------------------
   0.272E-11 0.401E-12 -.672E-12   0.330E-14 -.354E-15 -.206E-15   -.867E-18 0.173E-16 0.208E-16   -.337E-12 -.198E-12 -.760E-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  =        -8.20830745 eV

  energy  without entropy=       -8.20830745  energy(sigma->0) =       -8.20830745



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


    POTLOK:  cpu time    0.07: real time    0.07


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


     LOOP+:  cpu time    3.04: real time    3.04
    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):        3.257
                            User time (sec):        1.676
                          System time (sec):        1.581
                         Elapsed time (sec):        3.263
  
                   Maximum memory used (kb):       31248.
                   Average memory used (kb):           0.
  
                          Minor page faults:         8306
                          Major page faults:            0
                 Voluntary context switches:          819
