 vasp.6.6.1 17Jul2026 (build Sep 20 2026 11:02:19) complex                      
  
 executed on             LinuxIFC date 2026.10.28  14:47:54
 running    4 mpi-ranks, on    1 nodes
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


 INCAR:
   SYSTEM = deformation-si
   ENCUT = 500
   EDIFF = 1E-6
   PREC = Accurate
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 1
   NSW = 0
   IBRION = -1
   LREAL = .FALSE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.

 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=    0.0006 (will be added to EATOM!!)
 
 
 POSCAR: Generated by ATOMKIT code
  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 2.36   2 2.36   2 2.36   2 2.36
   2  0.250  0.250  0.250-   1 2.36   1 2.36   1 2.36   1 2.36
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     3.8395898218
 C/A-ratio  =     1.4283556980
  
  Lattice vectors:
  
 A1 = (   2.7421500000,   0.0000000000,   2.7150000000)
 A2 = (   2.7421500000,   0.0000000000,  -2.7150000000)
 A3 = (  -2.7421500000,   2.7150000000,   0.0000000000)


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

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


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry D_2d.
 The point group associated with its full space group is D_4h.


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

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


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry D_2d.
 The point group associated with its full space group is D_4h.


 Subroutine INISYM returns: Found 16 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      40.4260

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.182338676  0.184162063  0.184162063
     2.742150000  0.000000000  2.715000000     0.182338676 -0.184162063  0.184162063
     2.742150000  2.715000000  0.000000000     0.182338676  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.858835527  3.858835527     0.317928802  0.317928802  0.317928802

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.250000000  0.250000000  0.250000000

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

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

 
 
 KPOINTS: Gamma grid                              

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.036467735  0.036832413  0.036832413     0.200000000 -0.000000000 -0.000000000
     0.036467735 -0.036832413  0.036832413    -0.000000000  0.200000000  0.000000000
     0.036467735  0.036832413 -0.036832413     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.063585760  0.063585760  0.063585760

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     18 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      8.000000
  0.400000  0.000000  0.000000      8.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000     16.000000
 -0.400000  0.200000  0.000000     16.000000
 -0.200000  0.200000  0.000000      8.000000
  0.400000  0.400000  0.000000      4.000000
 -0.400000  0.400000  0.000000      8.000000
  0.000000  0.200000  0.200000      2.000000
  0.400000  0.200000  0.200000      4.000000
 -0.400000  0.200000  0.200000      8.000000
 -0.200000  0.200000  0.200000      8.000000
 -0.400000  0.400000  0.200000      8.000000
 -0.200000  0.400000  0.200000      8.000000
  0.400000 -0.400000  0.200000      8.000000
  0.000000  0.400000  0.400000      2.000000
 -0.200000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.036468  0.036832  0.036832      8.000000
 -0.072935  0.073665  0.073665      8.000000
  0.000000  0.000000  0.073665      4.000000
 -0.036468  0.036832  0.110497     16.000000
  0.109403 -0.110497 -0.036832     16.000000
  0.072935 -0.073665  0.000000      8.000000
  0.000000  0.000000  0.147330      4.000000
  0.145871 -0.147330  0.000000      8.000000
  0.072935  0.000000  0.000000      2.000000
  0.000000  0.073665  0.073665      4.000000
  0.145871 -0.073665 -0.073665      8.000000
  0.109403 -0.036832 -0.036832      8.000000
  0.182339 -0.110497 -0.036832      8.000000
  0.145871 -0.073665  0.000000      8.000000
 -0.109403  0.184162 -0.036832      8.000000
  0.145871  0.000000  0.000000      2.000000
  0.182339 -0.036832 -0.036832      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     18   k-points in BZ     NKDIM =     18   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18353
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.12, 12.06, 12.06 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.25, 24.13, 24.13 a.u.

 SYSTEM =  deformation-si                          
 POSCAR =  Generated by ATOMKIT code               

 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  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.   7.00  7.04  7.04*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =     60;   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 = 0.1E-04   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=  -0.337E-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 =       8.0000    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 =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.21       136.40
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.954006  1.802810 12.383041  0.910128
  Thomas-Fermi vector in A             =   2.082713
 
 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            4
 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  :      500.00
  volume of cell :       40.43
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.182338676  0.184162063  0.184162063
     2.742150000  0.000000000  2.715000000     0.182338676 -0.184162063  0.184162063
     2.742150000  2.715000000  0.000000000     0.182338676  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.858835527  3.858835527     0.317928802  0.317928802  0.317928802


 
 k-points in units of 2pi/SCALE and weight: Gamma grid                              
   0.00000000  0.00000000  0.00000000       0.008
  -0.03646774  0.03683241  0.03683241       0.064
  -0.07293547  0.07366483  0.07366483       0.064
   0.00000000  0.00000000  0.07366483       0.032
  -0.03646774  0.03683241  0.11049724       0.128
   0.10940321 -0.11049724 -0.03683241       0.128
   0.07293547 -0.07366483  0.00000000       0.064
   0.00000000  0.00000000  0.14732965       0.032
   0.14587094 -0.14732965  0.00000000       0.064
   0.07293547  0.00000000  0.00000000       0.016
   0.00000000  0.07366483  0.07366483       0.032
   0.14587094 -0.07366483 -0.07366483       0.064
   0.10940321 -0.03683241 -0.03683241       0.064
   0.18233868 -0.11049724 -0.03683241       0.064
   0.14587094 -0.07366483  0.00000000       0.064
  -0.10940321  0.18416206 -0.03683241       0.064
   0.14587094  0.00000000  0.00000000       0.016
   0.18233868 -0.03683241 -0.03683241       0.032
 
 k-points in reciprocal lattice and weights: Gamma grid                              
   0.00000000  0.00000000  0.00000000       0.008
   0.20000000  0.00000000  0.00000000       0.064
   0.40000000  0.00000000  0.00000000       0.064
   0.20000000  0.20000000  0.00000000       0.032
   0.40000000  0.20000000  0.00000000       0.128
  -0.40000000  0.20000000  0.00000000       0.128
  -0.20000000  0.20000000  0.00000000       0.064
   0.40000000  0.40000000  0.00000000       0.032
  -0.40000000  0.40000000  0.00000000       0.064
   0.00000000  0.20000000  0.20000000       0.016
   0.40000000  0.20000000  0.20000000       0.032
  -0.40000000  0.20000000  0.20000000       0.064
  -0.20000000  0.20000000  0.20000000       0.064
  -0.40000000  0.40000000  0.20000000       0.064
  -0.20000000  0.40000000  0.20000000       0.064
   0.40000000 -0.40000000  0.20000000       0.064
   0.00000000  0.40000000  0.40000000       0.016
  -0.20000000  0.40000000  0.40000000       0.032
 
 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
   1.37107500  1.35750000  1.35750000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:     973
 k-point     2 :   0.2000 0.0000 0.0000  plane waves:    1009
 k-point     3 :   0.4000 0.0000 0.0000  plane waves:    1029
 k-point     4 :   0.2000 0.2000 0.0000  plane waves:    1002
 k-point     5 :   0.4000 0.2000 0.0000  plane waves:    1028
 k-point     6 :  -0.4000 0.2000 0.0000  plane waves:    1027
 k-point     7 :  -0.2000 0.2000 0.0000  plane waves:    1023
 k-point     8 :   0.4000 0.4000 0.0000  plane waves:    1026
 k-point     9 :  -0.4000 0.4000 0.0000  plane waves:    1023
 k-point    10 :   0.0000 0.2000 0.2000  plane waves:    1006
 k-point    11 :   0.4000 0.2000 0.2000  plane waves:    1021
 k-point    12 :  -0.4000 0.2000 0.2000  plane waves:    1024
 k-point    13 :  -0.2000 0.2000 0.2000  plane waves:    1029
 k-point    14 :  -0.4000 0.4000 0.2000  plane waves:    1033
 k-point    15 :  -0.2000 0.4000 0.2000  plane waves:    1039
 k-point    16 :   0.4000-0.4000 0.2000  plane waves:    1033
 k-point    17 :   0.0000 0.4000 0.4000  plane waves:    1026
 k-point    18 :  -0.2000 0.4000 0.4000  plane waves:    1031

 maximum and minimum number of plane-waves per node :      1039      973

 maximum number of plane-waves:      1039
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


 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    36504. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       1231. kBytes
   fftplans                                :       1611. kBytes
   grid                                    :       3048. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :        608. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2197 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         4427 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.516
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0009: real time      0.0009


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




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


    POTLOK:  cpu time      0.0301: real time      0.0301
    SETDIJ:  cpu time      0.0026: real time      0.0026
     EDDAV:  cpu time      0.1202: real time      0.1202
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      0.1531: real time      0.1531

 eigenvalue-minimisations  :   288
 total energy-change (2. order) : 0.4861409E+01  (-0.3101220E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.33083887
  Ewald energy   TEWEN  =      -227.81013315
  -Hartree energ DENC   =       -11.14928492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.64098923
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00139426
  eigenvalues    EBANDS =        17.81329425
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.86140864 eV

  energy without entropy =        4.86280289  energy(sigma->0) =        4.86210577


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




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


     EDDAV:  cpu time      0.1670: real time      0.1672
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1672: real time      0.1673

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.1562821E+02  (-0.1513369E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.33083887
  Ewald energy   TEWEN  =      -227.81013315
  -Hartree energ DENC   =       -11.14928492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.64098923
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.18369324
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.76679811 eV

  energy without entropy =      -10.76679811  energy(sigma->0) =      -10.76679811


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




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


     EDDAV:  cpu time      0.1421: real time      0.1422
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1422: real time      0.1423

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.1994050E+00  (-0.1994050E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.33083887
  Ewald energy   TEWEN  =      -227.81013315
  -Hartree energ DENC   =       -11.14928492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.64098923
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.98428822
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96620313 eV

  energy without entropy =      -10.96620313  energy(sigma->0) =      -10.96620313


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




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


     EDDAV:  cpu time      0.1806: real time      0.1806
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1808: real time      0.1808

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1186634E-02  (-0.1186634E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.33083887
  Ewald energy   TEWEN  =      -227.81013315
  -Hartree energ DENC   =       -11.14928492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.64098923
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.98310159
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96738976 eV

  energy without entropy =      -10.96738976  energy(sigma->0) =      -10.96738976


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




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


     EDDAV:  cpu time      0.1440: real time      0.1440
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0122: real time      0.0122
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.1578: real time      0.1578

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.3463312E-06  (-0.3462648E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4684555 magnetization 

 Broyden mixing:
  rms(total) = 0.48579E+00    rms(broyden)= 0.48579E+00
  rms(prec ) = 0.96073E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.33083887
  Ewald energy   TEWEN  =      -227.81013315
  -Hartree energ DENC   =       -11.14928492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.64098923
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.98310124
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.96739011 eV

  energy without entropy =      -10.96739011  energy(sigma->0) =      -10.96739011


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




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


    POTLOK:  cpu time      0.0305: real time      0.0305
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.1342: real time      0.1342
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0120: real time      0.0120
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.1809: real time      0.1809

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.1270418E+00  (-0.8237806E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4624478 magnetization 

 Broyden mixing:
  rms(total) = 0.29758E+00    rms(broyden)= 0.29758E+00
  rms(prec ) = 0.57253E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5710
  2.5710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.33083887
  Ewald energy   TEWEN  =      -227.81013315
  -Hartree energ DENC   =       -12.67368142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.40239490
  PAW double counting   =       376.44071692     -341.36277990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.50457181
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84034833 eV

  energy without entropy =      -10.84034833  energy(sigma->0) =      -10.84034833


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




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


    POTLOK:  cpu time      0.0287: real time      0.0287
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.1388: real time      0.1388
       DOS:  cpu time      0.0002: real time      0.0001
    CHARGE:  cpu time      0.0122: real time      0.0122
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.1838: real time      0.1838

 eigenvalue-minimisations  :   352
 total energy-change (2. order) : 0.5821140E-01  (-0.1587341E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4550696 magnetization 

 Broyden mixing:
  rms(total) = 0.18673E-01    rms(broyden)= 0.18673E-01
  rms(prec ) = 0.42075E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0737
  1.7751  2.3722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.33083887
  Ewald energy   TEWEN  =      -227.81013315
  -Hartree energ DENC   =       -15.18792874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.00047163
  PAW double counting   =       856.47794278     -821.54081994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.81592143
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.78213694 eV

  energy without entropy =      -10.78213694  energy(sigma->0) =      -10.78213694


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




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


    POTLOK:  cpu time      0.0282: real time      0.0282
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.1317: real time      0.1317
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0117: real time      0.0117
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.1756: real time      0.1756

 eigenvalue-minimisations  :   328
 total energy-change (2. order) :-0.1275128E-02  (-0.4179902E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4560699 magnetization 

 Broyden mixing:
  rms(total) = 0.73826E-02    rms(broyden)= 0.73825E-02
  rms(prec ) = 0.13527E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2613
  2.8801  1.9518  1.9518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.33083887
  Ewald energy   TEWEN  =      -227.81013315
  -Hartree energ DENC   =       -15.11806004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.00050583
  PAW double counting   =       864.96203478     -829.99734805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.71724792
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.78341206 eV

  energy without entropy =      -10.78341206  energy(sigma->0) =      -10.78341206


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




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


    POTLOK:  cpu time      0.0282: real time      0.0282
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.1676: real time      0.1676
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0123: real time      0.0124
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.2123: real time      0.2123

 eigenvalue-minimisations  :   440
 total energy-change (2. order) :-0.2278171E-03  (-0.2231665E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4561918 magnetization 

 Broyden mixing:
  rms(total) = 0.57537E-02    rms(broyden)= 0.57537E-02
  rms(prec ) = 0.66750E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1265
  0.9336  2.7710  2.4006  2.4006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.33083887
  Ewald energy   TEWEN  =      -227.81013315
  -Hartree energ DENC   =       -15.16340442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.99181501
  PAW double counting   =       867.06393819     -832.09665154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.75107373
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.78363988 eV

  energy without entropy =      -10.78363988  energy(sigma->0) =      -10.78363988


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




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


    POTLOK:  cpu time      0.0285: real time      0.0285
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.1340: real time      0.1340
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.1786: real time      0.1786

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.2860066E-04  (-0.3529455E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4561682 magnetization 

 Broyden mixing:
  rms(total) = 0.97787E-03    rms(broyden)= 0.97787E-03
  rms(prec ) = 0.10581E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9048
  2.9137  2.4376  2.1133  1.0298  1.0298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.33083887
  Ewald energy   TEWEN  =      -227.81013315
  -Hartree energ DENC   =       -15.17217300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.99143533
  PAW double counting   =       855.47488785     -820.50760852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.75944137
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.78366848 eV

  energy without entropy =      -10.78366848  energy(sigma->0) =      -10.78366848


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




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


    POTLOK:  cpu time      0.0265: real time      0.0265
    SETDIJ:  cpu time      0.0025: real time      0.0025
     EDDAV:  cpu time      0.1590: real time      0.1590
       DOS:  cpu time      0.0002: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1881: real time      0.1881

 eigenvalue-minimisations  :   408
 total energy-change (2. order) : 0.3873163E-06  (-0.5477463E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4561682 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.33083887
  Ewald energy   TEWEN  =      -227.81013315
  -Hartree energ DENC   =       -15.17054930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.99154497
  PAW double counting   =       856.75915110     -821.79144292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.75749883
  atomic energy  EATOM  =       206.13251344
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.78366810 eV

  energy without entropy =      -10.78366810  energy(sigma->0) =      -10.78366810


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.3280       2 -83.3280
 
 
 
 E-fermi :   6.0079     XC(G=0):  -9.3610     alpha+bet :-11.8659

 val. band max:        5.7716789645   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.3098125299   @ k =   0.4000   0.4000   0.0000
 fundamental gap:      0.5381335655
 Fermi energy:         6.0078665884

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1474      2.00000
      2       5.7011      2.00000
      3       5.7717      2.00000
      4       5.7717      2.00000
      5       8.2906      0.00000
      6       8.2906      0.00000
      7       8.3269      0.00000
      8       9.0118      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6341      2.00000
      2       2.7511      2.00000
      3       5.1406      2.00000
      4       5.2064      2.00000
      5       7.9335      0.00000
      6       9.0973      0.00000
      7       9.0986      0.00000
      8      11.7216      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.2843      2.00000
      2      -0.4868      2.00000
      3       4.5840      2.00000
      4       4.6746      2.00000
      5       7.3305      0.00000
      6       9.1265      0.00000
      7       9.1939      0.00000
      8      13.5688      0.00000

 k-point     4 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.4534      2.00000
      2       3.1430      2.00000
      3       4.2415      2.00000
      4       4.2715      2.00000
      5       7.1873      0.00000
      6       9.6232      0.00000
      7      10.5619      0.00000
      8      10.6781      0.00000

 k-point     5 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -4.3190      2.00000
      2       0.4620      2.00000
      3       3.1553      2.00000
      4       3.7477      2.00000
      5       7.5003      0.00000
      6       9.7958      0.00000
      7      10.6530      0.00000
      8      11.1580      0.00000

 k-point     6 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.4526      2.00000
      2      -0.9114      2.00000
      3       2.3622      2.00000
      4       4.0229      2.00000
      5       7.7718      0.00000
      6      10.3235      0.00000
      7      10.5460      0.00000
      8      13.2322      0.00000

 k-point     7 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -4.8128      2.00000
      2       1.2937      2.00000
      3       2.7934      2.00000
      4       4.8842      2.00000
      5       8.5880      0.00000
      6       9.7154      0.00000
      7      10.0751      0.00000
      8      11.4591      0.00000

 k-point     8 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.4427      2.00000
      2      -0.3873      2.00000
      3       3.0490      2.00000
      4       3.0569      2.00000
      5       6.3098      0.00000
      6       7.0522      0.00000
      7      14.1008      0.00000
      8      14.3135      0.00000

 k-point     9 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.2545      2.00000
      2      -1.6425      2.00000
      3       1.7189      2.00000
      4       3.1689      2.00000
      5       6.7594      0.00000
      6       8.8540      0.00000
      7      13.7707      0.00000
      8      14.3887      0.00000

 k-point    10 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -5.4651      2.00000
      2       3.0762      2.00000
      3       4.3085      2.00000
      4       4.3085      2.00000
      5       7.2581      0.00000
      6       9.6022      0.00000
      7      10.6021      0.00000
      8      10.6021      0.00000

 k-point    11 :       0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -4.8030      2.00000
      2       1.2708      2.00000
      3       2.7394      2.00000
      4       4.9570      2.00000
      5       8.6756      0.00000
      6       9.7191      0.00000
      7       9.9832      0.00000
      8      11.4229      0.00000

 k-point    12 :      -0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -3.4500      2.00000
      2      -0.9306      2.00000
      3       2.3009      2.00000
      4       4.0998      2.00000
      5       7.8571      0.00000
      6      10.2776      0.00000
      7      10.5574      0.00000
      8      13.3726      0.00000

 k-point    13 :      -0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1      -4.3395      2.00000
      2       0.4564      2.00000
      3       3.1196      2.00000
      4       3.8137      2.00000
      5       7.5670      0.00000
      6       9.8754      0.00000
      7      10.6071      0.00000
      8      11.1879      0.00000

 k-point    14 :      -0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -3.0141      2.00000
      2      -0.8004      2.00000
      3       1.7780      2.00000
      4       2.7997      2.00000
      5       9.1183      0.00000
      6       9.5217      0.00000
      7      10.2226      0.00000
      8      13.6013      0.00000

 k-point    15 :      -0.2000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -3.0403      2.00000
      2      -0.7987      2.00000
      3       1.8315      2.00000
      4       2.7717      2.00000
      5       9.2154      0.00000
      6       9.5680      0.00000
      7      10.1781      0.00000
      8      13.4727      0.00000

 k-point    16 :       0.4000   -0.4000    0.2000
  band No.  band energies     occupation 
      1      -3.0144      2.00000
      2      -0.7750      2.00000
      3       1.8106      2.00000
      4       2.7847      2.00000
      5       9.0653      0.00000
      6       9.4588      0.00000
      7      10.0510      0.00000
      8      13.4075      0.00000

 k-point    17 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1      -3.4844      2.00000
      2      -0.4567      2.00000
      3       3.1250      2.00000
      4       3.1250      2.00000
      5       6.3987      0.00000
      6       7.1044      0.00000
      7      14.2039      0.00000
      8      14.2039      0.00000

 k-point    18 :      -0.2000    0.4000    0.4000
  band No.  band energies     occupation 
      1      -2.2847      2.00000
      2      -1.6965      2.00000
      3       1.7342      2.00000
      4       3.2455      2.00000
      5       6.8411      0.00000
      6       8.9727      0.00000
      7      13.8088      0.00000
      8      14.3291      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
 18.422  25.702   0.000   0.000   0.000   0.000   0.000   0.000
 25.702  35.863   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.179  -0.000  -0.000   7.788  -0.000  -0.000
  0.000   0.000  -0.000   4.179  -0.000  -0.000   7.788  -0.000
  0.000   0.000  -0.000  -0.000   4.179  -0.000  -0.000   7.788
  0.000   0.000   7.788  -0.000  -0.000  14.523  -0.000  -0.000
  0.000   0.000  -0.000   7.788  -0.000  -0.000  14.523  -0.000
  0.000   0.000  -0.000  -0.000   7.788  -0.000  -0.000  14.523
 total augmentation occupancy for first ion, spin component:           1
  5.642  -2.122   0.000   0.000   0.000  -0.000  -0.000   0.000
 -2.122   0.904  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   2.955   0.000   0.000  -0.662  -0.000  -0.000
  0.000   0.000   0.000   2.955  -0.000  -0.000  -0.662   0.000
  0.000  -0.000   0.000  -0.000   2.974  -0.000   0.000  -0.669
 -0.000  -0.000  -0.662  -0.000  -0.000   0.157   0.000   0.000
 -0.000   0.000  -0.000  -0.662   0.000   0.000   0.157  -0.000
  0.000   0.000  -0.000   0.000  -0.669   0.000  -0.000   0.159


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


    CHARGE:  cpu time      0.0118: real time      0.0118
    FORLOC:  cpu time      0.0013: real time      0.0012
    FORNL :  cpu time      0.0072: real time      0.0072
    STRESS:  cpu time      0.0700: real time      0.0700
    FORCOR:  cpu time      0.0284: real time      0.0284
    FORHAR:  cpu time      0.0054: real time      0.0054
    MIXING:  cpu time      0.0013: real time      0.0013
    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     3.33084     3.33084     3.33084
  Ewald     -75.24409   -76.28307   -76.28307    -0.00000    -0.00000    -0.00000
  Hartree     5.17987     4.99608     4.99608     0.00000     0.00000     0.00000
  E(xc)     -25.33371   -25.33291   -25.33291     0.00000     0.00000     0.00000
  Local     -30.27798   -28.99606   -28.99606     0.00001     0.00001     0.00001
  n-local    77.61704    79.40192    75.54178     1.99618    -1.47593     0.69868
  augment   -11.58980   -11.59065   -11.59065    -0.00001    -0.00001    -0.00001
  Kinetic    56.46492    57.60881    55.98615     2.86623    -1.86301     0.94150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.14709     0.39356     0.39356     0.00000    -0.00000    -0.00000
  in kB       5.82941    15.59784    15.59784     0.00000    -0.00000    -0.00000
  external pressure =       12.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       40.43
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.715000000  2.715000000    -0.182338676  0.184162063  0.184162063
     2.742150000  0.000000000  2.715000000     0.182338676 -0.184162063  0.184162063
     2.742150000  2.715000000  0.000000000     0.182338676  0.184162063 -0.184162063

  length of vectors
     3.839589822  3.858835527  3.858835527     0.317928802  0.317928802  0.317928802


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.107E-07 0.943E-08 0.580E-08   0.340E-15 -.634E-15 -.901E-15   0.280E-16 0.402E-17 -.492E-16   -.212E-08 -.158E-08 -.158E-08
   -.107E-07 -.943E-08 -.580E-08   -.337E-16 0.119E-14 0.112E-14   -.853E-17 0.103E-16 0.487E-16   0.212E-08 0.158E-08 0.158E-08
 -----------------------------------------------------------------------------------------------
   0.836E-13 0.310E-13 -.760E-14   0.306E-15 0.557E-15 0.216E-15   0.195E-16 0.143E-16 -.486E-18   0.112E-15 0.206E-14 0.173E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      1.37108      1.35750      1.35750         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  =       -10.78366810 eV

  energy  without entropy=      -10.78366810  energy(sigma->0) =      -10.78366810
 


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


    POTLOK:  cpu time      0.0309: real time      0.0309


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


     LOOP+:  cpu time      2.0817: real time      2.0829
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    36504. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       1231. kBytes
   fftplans                                :       1611. kBytes
   grid                                    :       3048. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :        608. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        2.266
                            User time (sec):        2.193
                          System time (sec):        0.073
                         Elapsed time (sec):        2.512
  
                   Maximum memory used (kb):      103508.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        17065
                          Major page faults:            0
                 Voluntary context switches:          104
