 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.24  19:22:28
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = eos-diamond-112
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = -1
   NSW = 0
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 2

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0004 (will be added to EATOM!!)
 
 
 POSCAR: Si
  positions in direct lattice
  No initial velocities read in


 exchange-correlation table for PE
   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 2.47   4 2.47   6 2.47   8 2.47
   2  0.250  0.250  0.250-   1 2.47   3 2.47   5 2.47   7 2.47
   3  0.000  0.500  0.500-   2 2.47   4 2.47   6 2.47   8 2.47
   4  0.250  0.750  0.750-   1 2.47   3 2.47   5 2.47   7 2.47
   5  0.500  0.000  0.500-   2 2.47   4 2.47   6 2.47   8 2.47
   6  0.750  0.250  0.750-   1 2.47   3 2.47   5 2.47   7 2.47
   7  0.500  0.500  0.000-   2 2.47   4 2.47   6 2.47   8 2.47
   8  0.750  0.750  0.250-   1 2.47   3 2.47   5 2.47   7 2.47
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     5.7117435120
  
  Lattice vectors:
  
 A1 = (   5.7117435120,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   5.7117435120,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   5.7117435120)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.7117435120
  
  Lattice vectors:
  
 A1 = (   2.8558717560,  -2.8558717560,   0.0000000000)
 A2 = (   2.8558717560,   0.0000000000,   2.8558717560)
 A3 = (   0.0000000000,  -2.8558717560,   2.8558717560)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple 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 following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.7117435120
  
  Lattice vectors:
  
 A1 = (   2.8558717560,  -2.8558717560,   0.0000000000)
 A2 = (   2.8558717560,   0.0000000000,   2.8558717560)
 A3 = (   0.0000000000,  -2.8558717560,   2.8558717560)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     4 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      46.5850

  direct lattice vectors                    reciprocal lattice vectors
     2.855871756 -2.855871756  0.000000000     0.175077890 -0.175077890 -0.175077890
     2.855871756  0.000000000  2.855871756     0.175077890  0.175077890  0.175077890
     0.000000000 -2.855871756  2.855871756    -0.175077890 -0.175077890  0.175077890

  length of vectors
     4.038812570  4.038812570  4.038812570     0.303243800  0.303243800  0.303243800

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.750000000  0.750000000  0.750000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2

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

 
 
 KPOINTS: Uniform Gamma mesh                      

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    7    7    7

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.025011127  0.000000000  0.000000000     0.142857143  0.000000000  0.000000000
     0.000000000  0.025011127  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  0.025011127     0.000000000  0.000000000  0.142857143

  Length of vectors
     0.025011127  0.025011127  0.025011127

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     20 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      6.000000
  0.285714  0.000000  0.000000      6.000000
  0.428571  0.000000  0.000000      6.000000
  0.142857  0.142857  0.000000     12.000000
  0.285714  0.142857  0.000000     24.000000
  0.428571  0.142857  0.000000     24.000000
  0.285714  0.285714  0.000000     12.000000
  0.428571  0.285714  0.000000     24.000000
  0.428571  0.428571  0.000000     12.000000
  0.142857  0.142857  0.142857      8.000000
  0.285714  0.142857  0.142857     24.000000
  0.428571  0.142857  0.142857     24.000000
  0.285714  0.285714  0.142857     24.000000
  0.428571  0.285714  0.142857     48.000000
  0.428571  0.428571  0.142857     24.000000
  0.285714  0.285714  0.285714      8.000000
  0.428571  0.285714  0.285714     24.000000
  0.428571  0.428571  0.285714     24.000000
  0.428571  0.428571  0.428571      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.025011  0.000000  0.000000      6.000000
  0.050022  0.000000  0.000000      6.000000
  0.075033  0.000000  0.000000      6.000000
  0.025011  0.025011  0.000000     12.000000
  0.050022  0.025011  0.000000     24.000000
  0.075033  0.025011  0.000000     24.000000
  0.050022  0.050022  0.000000     12.000000
  0.075033  0.050022  0.000000     24.000000
  0.075033  0.075033  0.000000     12.000000
  0.025011  0.025011  0.025011      8.000000
  0.050022  0.025011  0.025011     24.000000
  0.075033  0.025011  0.025011     24.000000
  0.050022  0.050022  0.025011     24.000000
  0.075033  0.050022  0.025011     48.000000
  0.075033  0.075033  0.025011     24.000000
  0.050022  0.050022  0.050022      8.000000
  0.075033  0.050022  0.050022     24.000000
  0.075033  0.075033  0.050022     24.000000
  0.075033  0.075033  0.075033      8.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     20   k-points in BZ     NKDIM =     20   number of bands    NBANDS=     21
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 110592
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  20041
   dimension x,y,z NGX =    48 NGY =   48 NGZ =   48
   dimension x,y,z NGXF=    96 NGYF=   96 NGZF=   96
   support grid    NGXF=    96 NGYF=   96 NGZF=   96
   ions per type =               8
   NGX,Y,Z   is equivalent  to a cutoff of  13.97, 13.97, 13.97 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  27.94, 27.94, 27.94 a.u.

 SYSTEM =  eos-diamond-112                         
 POSCAR =  Si                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.  10.92 10.92 10.92*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   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

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   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
   MAXDIS =   0.00    maximum displacement; if above reset density
   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 = 0.13E+47 mass=  -0.746E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      32.0000    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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   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 =  0.12E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      23.29       157.19
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.909961  1.719577 11.266020  0.828029
  Thomas-Fermi vector in A             =   2.034067
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 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
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   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
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 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             5
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :      186.34
      direct lattice vectors                 reciprocal lattice vectors
     5.711743512  0.000000000  0.000000000     0.175077890  0.000000000  0.000000000
     0.000000000  5.711743512  0.000000000     0.000000000  0.175077890  0.000000000
     0.000000000  0.000000000  5.711743512     0.000000000  0.000000000  0.175077890

  length of vectors
     5.711743512  5.711743512  5.711743512     0.175077890  0.175077890  0.175077890


 
 k-points in units of 2pi/SCALE and weight: Uniform Gamma mesh                      
   0.00000000  0.00000000  0.00000000       0.003
   0.02501113  0.00000000  0.00000000       0.017
   0.05002225  0.00000000  0.00000000       0.017
   0.07503338  0.00000000  0.00000000       0.017
   0.02501113  0.02501113  0.00000000       0.035
   0.05002225  0.02501113  0.00000000       0.070
   0.07503338  0.02501113  0.00000000       0.070
   0.05002225  0.05002225  0.00000000       0.035
   0.07503338  0.05002225  0.00000000       0.070
   0.07503338  0.07503338  0.00000000       0.035
   0.02501113  0.02501113  0.02501113       0.023
   0.05002225  0.02501113  0.02501113       0.070
   0.07503338  0.02501113  0.02501113       0.070
   0.05002225  0.05002225  0.02501113       0.070
   0.07503338  0.05002225  0.02501113       0.140
   0.07503338  0.07503338  0.02501113       0.070
   0.05002225  0.05002225  0.05002225       0.023
   0.07503338  0.05002225  0.05002225       0.070
   0.07503338  0.07503338  0.05002225       0.070
   0.07503338  0.07503338  0.07503338       0.023
 
 k-points in reciprocal lattice and weights: Uniform Gamma mesh                      
   0.00000000  0.00000000  0.00000000       0.003
   0.14285714  0.00000000  0.00000000       0.017
   0.28571429  0.00000000  0.00000000       0.017
   0.42857143  0.00000000  0.00000000       0.017
   0.14285714  0.14285714  0.00000000       0.035
   0.28571429  0.14285714  0.00000000       0.070
   0.42857143  0.14285714  0.00000000       0.070
   0.28571429  0.28571429  0.00000000       0.035
   0.42857143  0.28571429  0.00000000       0.070
   0.42857143  0.42857143  0.00000000       0.035
   0.14285714  0.14285714  0.14285714       0.023
   0.28571429  0.14285714  0.14285714       0.070
   0.42857143  0.14285714  0.14285714       0.070
   0.28571429  0.28571429  0.14285714       0.070
   0.42857143  0.28571429  0.14285714       0.140
   0.42857143  0.42857143  0.14285714       0.070
   0.28571429  0.28571429  0.28571429       0.023
   0.42857143  0.28571429  0.28571429       0.070
   0.42857143  0.42857143  0.28571429       0.070
   0.42857143  0.42857143  0.42857143       0.023
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
   0.00000000  0.50000000  0.50000000
   0.25000000  0.75000000  0.75000000
   0.50000000  0.00000000  0.50000000
   0.75000000  0.25000000  0.75000000
   0.50000000  0.50000000  0.00000000
   0.75000000  0.75000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.42793588  1.42793588  1.42793588
   0.00000000  2.85587176  2.85587176
   1.42793588  4.28380763  4.28380763
   2.85587176  0.00000000  2.85587176
   4.28380763  1.42793588  4.28380763
   2.85587176  2.85587176  0.00000000
   4.28380763  4.28380763  1.42793588
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    5449
 k-point     2 :   0.1429 0.0000 0.0000  plane waves:    5442
 k-point     3 :   0.2857 0.0000 0.0000  plane waves:    5458
 k-point     4 :   0.4286 0.0000 0.0000  plane waves:    5450
 k-point     5 :   0.1429 0.1429 0.0000  plane waves:    5453
 k-point     6 :   0.2857 0.1429 0.0000  plane waves:    5448
 k-point     7 :   0.4286 0.1429 0.0000  plane waves:    5461
 k-point     8 :   0.2857 0.2857 0.0000  plane waves:    5438
 k-point     9 :   0.4286 0.2857 0.0000  plane waves:    5445
 k-point    10 :   0.4286 0.4286 0.0000  plane waves:    5436
 k-point    11 :   0.1429 0.1429 0.1429  plane waves:    5467
 k-point    12 :   0.2857 0.1429 0.1429  plane waves:    5449
 k-point    13 :   0.4286 0.1429 0.1429  plane waves:    5451
 k-point    14 :   0.2857 0.2857 0.1429  plane waves:    5455
 k-point    15 :   0.4286 0.2857 0.1429  plane waves:    5461
 k-point    16 :   0.4286 0.4286 0.1429  plane waves:    5461
 k-point    17 :   0.2857 0.2857 0.2857  plane waves:    5455
 k-point    18 :   0.4286 0.2857 0.2857  plane waves:    5486
 k-point    19 :   0.4286 0.4286 0.2857  plane waves:    5469
 k-point    20 :   0.4286 0.4286 0.4286  plane waves:    5493

 maximum and minimum number of plane-waves per node :      5493     5436

 maximum number of plane-waves:      5493
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   10   IZMAX=   10
   IXMIN=  -11   IYMIN=  -11   IZMIN=  -11


 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 MPI-rank0   153354. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       7734. kBytes
   fftplans                                :      30736. kBytes
   grid                                    :      47517. kBytes
   one-center                              :         24. kBytes
   wavefun                                 :      37343. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 21
  (NGX  = 96   NGY  = 96   NGZ  = 96)
  gives a total of   9261 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      32.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         19309 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.310
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0048: real time      0.0048


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




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


    POTLOK:  cpu time      0.0502: real time      0.0503
    SETDIJ:  cpu time      0.2379: real time      0.2379
     EDDAV:  cpu time      0.7935: real time      0.7935
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0821: real time      1.0822

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.8153988E+02  (-0.1216816E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.56187813
  Ewald energy   TEWEN  =      -869.15666456
  -Hartree energ DENC   =       -53.58319164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -76.68257901
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00404296
  eigenvalues    EBANDS =       104.12647396
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        81.53988176 eV

  energy without entropy =       81.54392472  energy(sigma->0) =       81.54190324


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




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


     EDDAV:  cpu time      0.6853: real time      0.6856
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.6858: real time      0.6861

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1180418E+03  (-0.1107976E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.56187813
  Ewald energy   TEWEN  =      -869.15666456
  -Hartree energ DENC   =       -53.58319164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -76.68257901
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000007
  eigenvalues    EBANDS =       -13.91939703
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -36.50194633 eV

  energy without entropy =      -36.50194626  energy(sigma->0) =      -36.50194629


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




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


     EDDAV:  cpu time      0.6968: real time      0.6969
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.6973: real time      0.6973

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.6497747E+01  (-0.6416246E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.56187813
  Ewald energy   TEWEN  =      -869.15666456
  -Hartree energ DENC   =       -53.58319164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -76.68257901
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.41714378
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99969301 eV

  energy without entropy =      -42.99969301  energy(sigma->0) =      -42.99969301


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




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


     EDDAV:  cpu time      0.6611: real time      0.6612
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.6616: real time      0.6617

 eigenvalue-minimisations  :  1043
 total energy-change (2. order) :-0.1233263E+00  (-0.1229593E+00)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.56187813
  Ewald energy   TEWEN  =      -869.15666456
  -Hartree energ DENC   =       -53.58319164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -76.68257901
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.54047010
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.12301933 eV

  energy without entropy =      -43.12301933  energy(sigma->0) =      -43.12301933


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




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


     EDDAV:  cpu time      0.6630: real time      0.6631
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1100: real time      0.1100
    MIXING:  cpu time      0.0199: real time      0.0199
    --------------------------------------------
      LOOP:  cpu time      0.7934: real time      0.7935

 eigenvalue-minimisations  :  1061
 total energy-change (2. order) :-0.3135727E-02  (-0.3134461E-02)
 number of electron      32.0000003 magnetization 
 augmentation part       -1.8639289 magnetization 

 Broyden mixing:
  rms(total) = 0.79999E+00    rms(broyden)= 0.79999E+00
  rms(prec ) = 0.11265E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.56187813
  Ewald energy   TEWEN  =      -869.15666456
  -Hartree energ DENC   =       -53.58319164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -76.68257901
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.54360583
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.12615506 eV

  energy without entropy =      -43.12615506  energy(sigma->0) =      -43.12615506


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




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


    POTLOK:  cpu time      0.0165: real time      0.0166
    SETDIJ:  cpu time      0.2376: real time      0.2376
     EDDAV:  cpu time      0.6399: real time      0.6400
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0931: real time      0.0931
    MIXING:  cpu time      0.0198: real time      0.0198
    --------------------------------------------
      LOOP:  cpu time      1.0074: real time      1.0076

 eigenvalue-minimisations  :  1005
 total energy-change (2. order) : 0.2813965E+00  (-0.1408560E-01)
 number of electron      32.0000003 magnetization 
 augmentation part       -1.8492203 magnetization 

 Broyden mixing:
  rms(total) = 0.48463E+00    rms(broyden)= 0.48463E+00
  rms(prec ) = 0.68274E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5288
  2.5288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.56187813
  Ewald energy   TEWEN  =      -869.15666456
  -Hartree energ DENC   =       -58.52054003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -75.92162363
  PAW double counting   =      1294.68514564    -1154.17193732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -15.85277003
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.84475856 eV

  energy without entropy =      -42.84475856  energy(sigma->0) =      -42.84475856


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




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


    POTLOK:  cpu time      0.0156: real time      0.0157
    SETDIJ:  cpu time      0.2370: real time      0.2370
     EDDAV:  cpu time      0.6267: real time      0.6267
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0941: real time      0.0941
    MIXING:  cpu time      0.0205: real time      0.0205
    --------------------------------------------
      LOOP:  cpu time      0.9943: real time      0.9945

 eigenvalue-minimisations  :   983
 total energy-change (2. order) : 0.1468775E+00  (-0.3265470E-01)
 number of electron      32.0000003 magnetization 
 augmentation part       -1.8307757 magnetization 

 Broyden mixing:
  rms(total) = 0.28615E-01    rms(broyden)= 0.28615E-01
  rms(prec ) = 0.44051E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3648
  2.3648  2.3648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.56187813
  Ewald energy   TEWEN  =      -869.15666456
  -Hartree energ DENC   =       -67.09412344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.56940019
  PAW double counting   =      2619.55622856    -2479.33220713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -8.19534567
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.69788106 eV

  energy without entropy =      -42.69788106  energy(sigma->0) =      -42.69788106


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




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


    POTLOK:  cpu time      0.0159: real time      0.0159
    SETDIJ:  cpu time      0.2393: real time      0.2393
     EDDAV:  cpu time      0.6400: real time      0.6401
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0898: real time      0.0898
    MIXING:  cpu time      0.0201: real time      0.0201
    --------------------------------------------
      LOOP:  cpu time      1.0055: real time      1.0056

 eigenvalue-minimisations  :  1009
 total energy-change (2. order) :-0.5595227E-02  (-0.1687662E-02)
 number of electron      32.0000003 magnetization 
 augmentation part       -1.8340041 magnetization 

 Broyden mixing:
  rms(total) = 0.13454E-01    rms(broyden)= 0.13454E-01
  rms(prec ) = 0.19979E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3722
  2.8914  2.1126  2.1126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.56187813
  Ewald energy   TEWEN  =      -869.15666456
  -Hartree energ DENC   =       -66.77677955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.59707203
  PAW double counting   =      2533.36640492    -2393.05123819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -8.58175826
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.70347628 eV

  energy without entropy =      -42.70347628  energy(sigma->0) =      -42.70347628


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




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


    POTLOK:  cpu time      0.0137: real time      0.0137
    SETDIJ:  cpu time      0.2375: real time      0.2375
     EDDAV:  cpu time      0.6731: real time      0.6732
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0887: real time      0.0887
    MIXING:  cpu time      0.0205: real time      0.0205
    --------------------------------------------
      LOOP:  cpu time      1.0339: real time      1.0340

 eigenvalue-minimisations  :  1075
 total energy-change (2. order) :-0.7595608E-03  (-0.1300298E-03)
 number of electron      32.0000003 magnetization 
 augmentation part       -1.8339366 magnetization 

 Broyden mixing:
  rms(total) = 0.10259E-01    rms(broyden)= 0.10259E-01
  rms(prec ) = 0.11112E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2710
  1.0021  3.4001  2.5800  2.1017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.56187813
  Ewald energy   TEWEN  =      -869.15666456
  -Hartree energ DENC   =       -67.06884818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.55300582
  PAW double counting   =      2534.83175981    -2394.51753610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -8.33357238
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.70423584 eV

  energy without entropy =      -42.70423584  energy(sigma->0) =      -42.70423584


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




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


    POTLOK:  cpu time      0.0166: real time      0.0166
    SETDIJ:  cpu time      0.2372: real time      0.2372
     EDDAV:  cpu time      0.6201: real time      0.6202
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0938: real time      0.0938
    MIXING:  cpu time      0.0210: real time      0.0210
    --------------------------------------------
      LOOP:  cpu time      0.9891: real time      0.9893

 eigenvalue-minimisations  :   970
 total energy-change (2. order) :-0.1657527E-03  (-0.3093057E-04)
 number of electron      32.0000003 magnetization 
 augmentation part       -1.8339791 magnetization 

 Broyden mixing:
  rms(total) = 0.23706E-02    rms(broyden)= 0.23706E-02
  rms(prec ) = 0.25240E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9361
  3.0577  2.2676  2.2676  1.0438  1.0438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.56187813
  Ewald energy   TEWEN  =      -869.15666456
  -Hartree energ DENC   =       -67.09190928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.55331378
  PAW double counting   =      2492.39725400    -2352.08003559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -8.31336376
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.70440160 eV

  energy without entropy =      -42.70440160  energy(sigma->0) =      -42.70440160


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




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


    POTLOK:  cpu time      0.0138: real time      0.0139
    SETDIJ:  cpu time      0.2368: real time      0.2368
     EDDAV:  cpu time      0.6626: real time      0.6626
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.9137: real time      0.9138

 eigenvalue-minimisations  :  1054
 total energy-change (2. order) :-0.1508512E-06  (-0.5960681E-06)
 number of electron      32.0000003 magnetization 
 augmentation part       -1.8339791 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        11.56187813
  Ewald energy   TEWEN  =      -869.15666456
  -Hartree energ DENC   =       -67.10051823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.55191846
  PAW double counting   =      2498.38783375    -2358.07143320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -8.30533243
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.70440175 eV

  energy without entropy =      -42.70440175  energy(sigma->0) =      -42.70440175


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -84.8663       2 -84.8663       3 -84.8663       4 -84.8663       5 -84.8663
       6 -84.8663       7 -84.8663       8 -84.8663
 
 
 
 E-fermi :   4.6486     XC(G=0):  -8.8272     alpha+bet :-10.2971

 val. band max:        4.3961190032   @ k =   0.0000   0.0000   0.0000
 cond. band min:       5.2115766585   @ k =   0.1429   0.0000   0.0000
 fundamental gap:      0.8154576553
 Fermi energy:         4.6485579693

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5878      2.00000
      2      -2.9708      2.00000
      3      -2.9708      2.00000
      4      -2.9708      2.00000
      5      -2.9708      2.00000
      6      -2.9708      2.00000
      7      -2.9708      2.00000
      8       1.9266      2.00000
      9       1.9266      2.00000
     10       1.9266      2.00000
     11       1.9266      2.00000
     12       1.9266      2.00000
     13       1.9266      2.00000
     14       4.3961      2.00000
     15       4.3961      2.00000
     16       4.3961      2.00000
     17       5.3619      0.00000
     18       5.3619      0.00000
     19       5.3619      0.00000
     20       5.3619      0.00000
     21       5.3619      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.5096      2.00000
      2      -3.8842      2.00000
      3      -2.9518      2.00000
      4      -2.9518      2.00000
      5      -2.9518      2.00000
      6      -2.9518      2.00000
      7      -1.9631      2.00000
      8       1.7453      2.00000
      9       1.7453      2.00000
     10       1.7453      2.00000
     11       1.7453      2.00000
     12       1.9980      2.00000
     13       1.9980      2.00000
     14       3.7188      2.00000
     15       4.1232      2.00000
     16       4.1232      2.00000
     17       5.2116      0.00000
     18       5.7233      0.00000
     19       5.7514      0.00000
     20       5.7514      0.00000
     21       5.7514      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2761      2.00000
      2      -4.6845      2.00000
      3      -2.9075      2.00000
      4      -2.9075      2.00000
      5      -2.9075      2.00000
      6      -2.9075      2.00000
      7      -0.8827      2.00000
      8       1.4065      2.00000
      9       1.4065      2.00000
     10       1.4065      2.00000
     11       1.4065      2.00000
     12       2.2104      2.00000
     13       2.2104      2.00000
     14       2.5878      2.00000
     15       3.5765      2.00000
     16       3.5765      2.00000
     17       5.2588      0.00000
     18       6.2954      0.00000
     19       6.2955      0.00000
     20       6.7219      0.00000
     21       6.7219      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8901      2.00000
      2      -5.3569      2.00000
      3      -2.8701      2.00000
      4      -2.8701      2.00000
      5      -2.8701      2.00000
      6      -2.8701      2.00000
      7       0.2488      2.00000
      8       1.1767      2.00000
      9       1.1767      2.00000
     10       1.1767      2.00000
     11       1.1767      2.00000
     12       1.4123      2.00000
     13       2.5570      2.00000
     14       2.5570      2.00000
     15       3.0236      2.00000
     16       3.0236      2.00000
     17       5.4820      0.00000
     18       5.8476      0.00000
     19       7.0372      0.00000
     20       7.7387      0.00000
     21       8.0188      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.4320      2.00000
      2      -3.8415      2.00000
      3      -3.8415      2.00000
      4      -3.0812      2.00000
      5      -2.7957      2.00000
      6      -1.9825      2.00000
      7      -1.9825      2.00000
      8       1.2802      2.00000
      9       1.7699      2.00000
     10       1.7699      2.00000
     11       1.8832      2.00000
     12       1.8832      2.00000
     13       2.0499      2.00000
     14       3.0518      2.00000
     15       3.8467      2.00000
     16       4.3142      2.00000
     17       5.4989      0.00000
     18       5.6254      0.00000
     19       5.6254      0.00000
     20       6.0794      0.00000
     21       6.0794      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.2003      2.00000
      2      -4.6272      2.00000
      3      -3.7223      2.00000
      4      -3.2125      2.00000
      5      -2.6027      2.00000
      6      -2.0527      2.00000
      7      -0.9636      2.00000
      8       0.9257      2.00000
      9       1.3292      2.00000
     10       1.6930      2.00000
     11       1.9513      2.00000
     12       1.9902      2.00000
     13       2.1011      2.00000
     14       2.1859      2.00000
     15       3.2938      2.00000
     16       3.9038      2.00000
     17       5.6868      0.00000
     18       6.0172      0.00000
     19       6.6097      0.00000
     20       6.6272      0.00000
     21       6.6995      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -5.8178      2.00000
      2      -5.2904      2.00000
      3      -3.5525      2.00000
      4      -3.3711      2.00000
      5      -2.3885      2.00000
      6      -2.1918      2.00000
      7       0.0729      2.00000
      8       0.8123      2.00000
      9       0.9646      2.00000
     10       1.1002      2.00000
     11       1.6353      2.00000
     12       1.7672      2.00000
     13       2.2802      2.00000
     14       2.6488      2.00000
     15       2.7396      2.00000
     16       3.2490      2.00000
     17       5.9134      0.00000
     18       6.2710      0.00000
     19       7.0996      0.00000
     20       7.2887      0.00000
     21       7.7006      0.00000

 k-point     8 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -5.9746      2.00000
      2      -4.4607      2.00000
      3      -4.4607      2.00000
      4      -3.5396      2.00000
      5      -2.2721      2.00000
      6      -1.1948      2.00000
      7      -1.1948      2.00000
      8       0.6834      2.00000
      9       1.3018      2.00000
     10       1.4459      2.00000
     11       1.4459      2.00000
     12       2.1885      2.00000
     13       2.1885      2.00000
     14       2.4042      2.00000
     15       2.7329      2.00000
     16       4.0313      2.00000
     17       5.8870      0.00000
     18       6.7002      0.00000
     19       6.7002      0.00000
     20       6.8646      0.00000
     21       7.4490      0.00000

 k-point     9 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -5.6032      2.00000
      2      -5.0942      2.00000
      3      -4.2019      2.00000
      4      -3.8813      2.00000
      5      -1.9081      2.00000
      6      -1.5318      2.00000
      7      -0.3539      2.00000
      8       0.4745      2.00000
      9       0.7145      2.00000
     10       0.9908      2.00000
     11       1.7375      2.00000
     12       2.1802      2.00000
     13       2.2963      2.00000
     14       2.4447      2.00000
     15       2.8520      2.00000
     16       3.5617      2.00000
     17       6.4990      0.00000
     18       6.9177      0.00000
     19       7.2412      0.00000
     20       7.2433      0.00000
     21       7.6386      0.00000

 k-point    10 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -5.2527      2.00000
      2      -4.7789      2.00000
      3      -4.7789      2.00000
      4      -4.3641      2.00000
      5      -1.4055      2.00000
      6      -0.8767      2.00000
      7      -0.8767      2.00000
      8      -0.2067      2.00000
      9       0.8666      2.00000
     10       1.2273      2.00000
     11       1.2273      2.00000
     12       1.6399      2.00000
     13       2.9353      2.00000
     14       3.0213      2.00000
     15       3.0213      2.00000
     16       3.5322      2.00000
     17       6.4305      0.00000
     18       6.8620      0.00000
     19       7.0303      0.00000
     20       7.0303      0.00000
     21       8.1893      0.00000

 k-point    11 :       0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1      -6.3551      2.00000
      2      -3.8116      2.00000
      3      -3.8116      2.00000
      4      -3.8116      2.00000
      5      -2.0048      2.00000
      6      -2.0048      2.00000
      7      -2.0048      2.00000
      8       1.3919      2.00000
      9       1.3919      2.00000
     10       1.3919      2.00000
     11       2.1190      2.00000
     12       2.1190      2.00000
     13       2.1190      2.00000
     14       2.4892      2.00000
     15       4.0896      2.00000
     16       4.0896      2.00000
     17       5.5648      0.00000
     18       5.5648      0.00000
     19       5.5648      0.00000
     20       6.2703      0.00000
     21       6.7219      0.00000

 k-point    12 :       0.2857    0.1429    0.1429
  band No.  band energies     occupation 
      1      -6.1255      2.00000
      2      -4.5752      2.00000
      3      -3.7389      2.00000
      4      -3.7389      2.00000
      5      -2.0657      2.00000
      6      -2.0657      2.00000
      7      -1.0679      2.00000
      8       1.0672      2.00000
      9       1.0672      2.00000
     10       1.6305      2.00000
     11       1.7276      2.00000
     12       2.0820      2.00000
     13       2.0820      2.00000
     14       2.3238      2.00000
     15       3.6082      2.00000
     16       3.7477      2.00000
     17       5.7584      0.00000
     18       6.0942      0.00000
     19       6.0942      0.00000
     20       6.5011      0.00000
     21       7.1152      0.00000

 k-point    13 :       0.4286    0.1429    0.1429
  band No.  band energies     occupation 
      1      -5.7471      2.00000
      2      -5.2266      2.00000
      3      -3.6736      2.00000
      4      -3.6736      2.00000
      5      -2.1269      2.00000
      6      -2.1269      2.00000
      7      -0.1440      2.00000
      8       0.7511      2.00000
      9       0.9220      2.00000
     10       0.9220      2.00000
     11       1.9360      2.00000
     12       1.9360      2.00000
     13       2.2789      2.00000
     14       2.6561      2.00000
     15       2.9994      2.00000
     16       3.0975      2.00000
     17       6.0638      0.00000
     18       6.4276      0.00000
     19       7.1642      0.00000
     20       7.1642      0.00000
     21       7.6420      0.00000

 k-point    14 :       0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1      -5.9028      2.00000
      2      -4.4276      2.00000
      3      -4.4276      2.00000
      4      -3.8153      2.00000
      5      -2.0543      2.00000
      6      -1.3375      2.00000
      7      -1.3375      2.00000
      8       0.8633      2.00000
      9       0.9153      2.00000
     10       1.4600      2.00000
     11       1.4600      2.00000
     12       2.3660      2.00000
     13       2.3660      2.00000
     14       2.4645      2.00000
     15       3.1677      2.00000
     16       3.9183      2.00000
     17       5.9690      0.00000
     18       6.3104      0.00000
     19       6.3104      0.00000
     20       6.3121      0.00000
     21       7.6075      0.00000

 k-point    15 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -5.5375      2.00000
      2      -5.0397      2.00000
      3      -4.2125      2.00000
      4      -3.9844      2.00000
      5      -1.9258      2.00000
      6      -1.6625      2.00000
      7      -0.6214      2.00000
      8       0.1036      2.00000
      9       0.9869      2.00000
     10       1.2029      2.00000
     11       2.0034      2.00000
     12       2.4132      2.00000
     13       2.5174      2.00000
     14       2.5886      2.00000
     15       2.8567      2.00000
     16       3.4838      2.00000
     17       6.5571      0.00000
     18       6.6010      0.00000
     19       6.6517      0.00000
     20       7.2855      0.00000
     21       7.5289      0.00000

 k-point    16 :       0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -5.1976      2.00000
      2      -4.7448      2.00000
      3      -4.7448      2.00000
      4      -4.3735      2.00000
      5      -1.5893      2.00000
      6      -1.1387      2.00000
      7      -1.1387      2.00000
      8      -0.5487      2.00000
      9       1.2270      2.00000
     10       1.5947      2.00000
     11       1.5947      2.00000
     12       2.0709      2.00000
     13       2.9734      2.00000
     14       3.0476      2.00000
     15       3.0476      2.00000
     16       3.5181      2.00000
     17       6.4507      0.00000
     18       6.6182      0.00000
     19       6.9100      0.00000
     20       6.9100      0.00000
     21       7.7912      0.00000

 k-point    17 :       0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1      -5.6901      2.00000
      2      -4.3467      2.00000
      3      -4.3467      2.00000
      4      -4.3467      2.00000
      5      -1.6328      2.00000
      6      -1.6328      2.00000
      7      -1.6328      2.00000
      8       0.1421      2.00000
      9       1.5355      2.00000
     10       1.5355      2.00000
     11       1.5355      2.00000
     12       2.6410      2.00000
     13       2.6410      2.00000
     14       2.6410      2.00000
     15       3.6293      2.00000
     16       3.6293      2.00000
     17       5.7666      0.00000
     18       6.1861      0.00000
     19       6.1861      0.00000
     20       6.1861      0.00000
     21       7.8226      0.00000

 k-point    18 :       0.4286    0.2857    0.2857
  band No.  band energies     occupation 
      1      -5.3449      2.00000
      2      -4.8850      2.00000
      3      -4.2737      2.00000
      4      -4.2737      2.00000
      5      -1.8546      2.00000
      6      -1.8546      2.00000
      7      -1.1308      2.00000
      8      -0.5398      2.00000
      9       1.6271      2.00000
     10       1.6271      2.00000
     11       2.3770      2.00000
     12       2.7398      2.00000
     13       2.7398      2.00000
     14       2.9187      2.00000
     15       3.2303      2.00000
     16       3.2666      2.00000
     17       6.0638      0.00000
     18       6.3763      0.00000
     19       6.6516      0.00000
     20       6.6516      0.00000
     21       7.6180      0.00000

 k-point    19 :       0.4286    0.4286    0.2857
  band No.  band energies     occupation 
      1      -5.0414      2.00000
      2      -4.6616      2.00000
      3      -4.6616      2.00000
      4      -4.4315      2.00000
      5      -1.8504      2.00000
      6      -1.5860      2.00000
      7      -1.5860      2.00000
      8      -1.1323      2.00000
      9       2.0256      2.00000
     10       2.3267      2.00000
     11       2.3267      2.00000
     12       2.8693      2.00000
     13       3.0786      2.00000
     14       3.1159      2.00000
     15       3.1159      2.00000
     16       3.4667      2.00000
     17       5.9409      0.00000
     18       6.3665      0.00000
     19       6.3929      0.00000
     20       6.3929      0.00000
     21       7.6268      0.00000

 k-point    20 :       0.4286    0.4286    0.4286
  band No.  band energies     occupation 
      1      -4.8163      2.00000
      2      -4.5864      2.00000
      3      -4.5864      2.00000
      4      -4.5864      2.00000
      5      -1.8812      2.00000
      6      -1.8812      2.00000
      7      -1.8812      2.00000
      8      -1.6187      2.00000
      9       2.9031      2.00000
     10       2.9031      2.00000
     11       2.9031      2.00000
     12       3.2230      2.00000
     13       3.2230      2.00000
     14       3.2230      2.00000
     15       3.3648      2.00000
     16       3.3648      2.00000
     17       5.4535      0.00000
     18       5.8488      0.00000
     19       5.8488      0.00000
     20       5.8488      0.00000
     21       7.6910      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
 18.579  25.922  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 25.922  36.172  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   4.195  -0.000   0.000   7.819  -0.000   0.000
 -0.000  -0.000  -0.000   4.195  -0.000  -0.000   7.819  -0.000
  0.000   0.000   0.000  -0.000   4.195   0.000  -0.000   7.819
 -0.000  -0.000   7.819  -0.000   0.000  14.584  -0.000   0.000
 -0.000  -0.000  -0.000   7.819  -0.000  -0.000  14.584  -0.000
  0.000   0.000   0.000  -0.000   7.819   0.000  -0.000  14.584
 total augmentation occupancy for first ion, spin component:            1
  4.529  -1.520   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -1.520   0.637   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   2.449   0.000   0.000  -0.513  -0.000   0.000
  0.000   0.000  -0.000   2.449  -0.000   0.000  -0.513   0.000
  0.000   0.000   0.000   0.000   2.449  -0.000   0.000  -0.513
  0.000   0.000  -0.513  -0.000  -0.000   0.115   0.000  -0.000
 -0.000  -0.000  -0.000  -0.513   0.000  -0.000   0.115  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.513   0.000  -0.000   0.115


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


    CHARGE:  cpu time      0.1075: real time      0.1075
    FORLOC:  cpu time      0.0037: real time      0.0037
    FORNL :  cpu time      0.2666: real time      0.2666
    STRESS:  cpu time      0.8235: real time      0.8236
    FORCOR:  cpu time      0.0186: real time      0.0186
    FORHAR:  cpu time      0.0036: real time      0.0036
    MIXING:  cpu time      0.0225: real time      0.0225
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    11.56188    11.56188    11.56188
  Ewald    -289.71938  -289.71938  -289.71938     0.00000    -0.00000    -0.00000
  Hartree    22.37003    22.37003    22.37003    -0.00000    -0.00000    -0.00000
  E(xc)     -98.17994   -98.17994   -98.17994    -0.00000     0.00000     0.00000
  Local    -125.81741  -125.81741  -125.81741    -0.00000    -0.00000    -0.00000
  n-local   301.98071   305.54354   299.73258    -2.74060    -1.99382    -1.41689
  augment   -46.76762   -46.76762   -46.76762     0.00000     0.00000     0.00000
  Kinetic   207.83776   218.60452   215.67020    -3.84426    -4.73473    -2.62948
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.09601   -10.09601   -10.09601    -0.00000    -0.00000    -0.00000
  in kB     -86.80687   -86.80687   -86.80687    -0.00000    -0.00000    -0.00000
  external pressure =      -86.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      186.34
      direct lattice vectors                 reciprocal lattice vectors
     5.711743512  0.000000000  0.000000000     0.175077890  0.000000000  0.000000000
     0.000000000  5.711743512  0.000000000     0.000000000  0.175077890  0.000000000
     0.000000000  0.000000000  5.711743512     0.000000000  0.000000000  0.175077890

  length of vectors
     5.711743512  5.711743512  5.711743512     0.175077890  0.175077890  0.175077890


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.106E-14 0.452E-14 0.130E-13   -.199E-13 -.103E-13 -.291E-14   -.236E-16 -.208E-16 -.460E-16   0.213E-14 -.161E-14 -.126E-13
   0.140E-15 -.759E-13 0.228E-12   -.982E-14 -.532E-14 -.453E-15   0.790E-17 0.434E-17 0.113E-16   -.852E-16 0.289E-14 -.525E-15
   -.229E-14 -.102E-13 0.216E-14   -.101E-13 -.941E-14 -.448E-14   0.166E-16 -.360E-16 -.607E-17   0.868E-15 0.197E-14 0.101E-14
   -.457E-14 -.300E-12 0.117E-13   -.400E-15 -.449E-14 -.187E-14   -.646E-17 -.824E-17 0.416E-16   0.840E-15 -.270E-14 -.583E-14
   -.136E-13 0.334E-14 -.212E-12   0.444E-15 0.448E-14 0.291E-14   -.797E-17 -.199E-16 -.252E-16   0.264E-14 -.135E-14 0.290E-14
   -.228E-13 0.254E-12 0.154E-12   0.103E-13 0.100E-13 0.552E-14   0.161E-16 0.182E-16 0.460E-16   -.227E-15 0.241E-14 -.690E-14
   -.511E-14 -.925E-13 -.146E-12   0.103E-13 0.537E-14 -.444E-15   -.958E-17 -.130E-17 -.408E-16   0.264E-14 0.255E-14 -.123E-13
   -.194E-13 0.198E-13 0.409E-12   0.201E-13 0.103E-13 0.195E-14   -.126E-16 0.117E-16 0.694E-17   0.408E-15 -.446E-14 -.342E-15
 -----------------------------------------------------------------------------------------------
   -.687E-13 -.196E-12 0.459E-12   0.949E-15 0.675E-15 0.222E-15   -.196E-16 -.520E-16 -.121E-16   0.921E-14 -.291E-15 -.346E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.42794      1.42794      1.42794        -0.000000      0.000000     -0.000000
      0.00000      2.85587      2.85587         0.000000      0.000000     -0.000000
      1.42794      4.28381      4.28381        -0.000000      0.000000     -0.000000
      2.85587      0.00000      2.85587         0.000000     -0.000000      0.000000
      4.28381      1.42794      4.28381        -0.000000     -0.000000     -0.000000
      2.85587      2.85587      0.00000         0.000000     -0.000000      0.000000
      4.28381      4.28381      1.42794        -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  =       -42.70440175 eV

  energy  without entropy=      -42.70440175  energy(sigma->0) =      -42.70440175
 


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


    POTLOK:  cpu time      0.2592: real time      0.2592


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


     LOOP+:  cpu time     11.6525: real time     11.6552
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   153354. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       7734. kBytes
   fftplans                                :      30736. kBytes
   grid                                    :      47517. kBytes
   one-center                              :         24. kBytes
   wavefun                                 :      37343. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       13.359
                            User time (sec):       12.307
                          System time (sec):        1.053
                         Elapsed time (sec):       13.402
  
                   Maximum memory used (kb):     1618032.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       382381
                          Major page faults:            0
                 Voluntary context switches:         1617
