 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.24  19:21:28
 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-88
   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 2.28   4 2.28   6 2.28   8 2.28
   2  0.250  0.250  0.250-   1 2.28   3 2.28   5 2.28   7 2.28
   3  0.000  0.500  0.500-   2 2.28   4 2.28   6 2.28   8 2.28
   4  0.250  0.750  0.750-   1 2.28   3 2.28   5 2.28   7 2.28
   5  0.500  0.000  0.500-   2 2.28   4 2.28   6 2.28   8 2.28
   6  0.750  0.250  0.750-   1 2.28   3 2.28   5 2.28   7 2.28
   7  0.500  0.500  0.000-   2 2.28   4 2.28   6 2.28   8 2.28
   8  0.750  0.750  0.250-   1 2.28   3 2.28   5 2.28   7 2.28
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     5.2705618428
  
  Lattice vectors:
  
 A1 = (   5.2705618428,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   5.2705618428,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   5.2705618428)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.2705618428
  
  Lattice vectors:
  
 A1 = (   2.6352809214,  -2.6352809214,   0.0000000000)
 A2 = (   2.6352809214,   0.0000000000,   2.6352809214)
 A3 = (   0.0000000000,  -2.6352809214,   2.6352809214)
 
   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       =     5.2705618428
  
  Lattice vectors:
  
 A1 = (   2.6352809214,  -2.6352809214,   0.0000000000)
 A2 = (   2.6352809214,   0.0000000000,   2.6352809214)
 A3 = (   0.0000000000,  -2.6352809214,   2.6352809214)
 
   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 :      36.6025

  direct lattice vectors                    reciprocal lattice vectors
     2.635280921 -2.635280921  0.000000000     0.189733093 -0.189733093 -0.189733093
     2.635280921  0.000000000  2.635280921     0.189733093  0.189733093  0.189733093
     0.000000000 -2.635280921  2.635280921    -0.189733093 -0.189733093  0.189733093

  length of vectors
     3.726850020  3.726850020  3.726850020     0.328627357  0.328627357  0.328627357

  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)
     0.027104728  0.000000000  0.000000000     0.142857143  0.000000000  0.000000000
     0.000000000  0.027104728  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  0.027104728     0.000000000  0.000000000  0.142857143

  Length of vectors
     0.027104728  0.027104728  0.027104728

  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
  0.027105  0.000000  0.000000      6.000000
  0.054209  0.000000  0.000000      6.000000
  0.081314  0.000000  0.000000      6.000000
  0.027105  0.027105  0.000000     12.000000
  0.054209  0.027105  0.000000     24.000000
  0.081314  0.027105  0.000000     24.000000
  0.054209  0.054209  0.000000     12.000000
  0.081314  0.054209  0.000000     24.000000
  0.081314  0.081314  0.000000     12.000000
  0.027105  0.027105  0.027105      8.000000
  0.054209  0.027105  0.027105     24.000000
  0.081314  0.027105  0.027105     24.000000
  0.054209  0.054209  0.027105     24.000000
  0.081314  0.054209  0.027105     48.000000
  0.081314  0.081314  0.027105     24.000000
  0.054209  0.054209  0.054209      8.000000
  0.081314  0.054209  0.054209     24.000000
  0.081314  0.081314  0.054209     24.000000
  0.081314  0.081314  0.081314      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 =  64000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  14813
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   40
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=   80
   support grid    NGXF=    80 NGYF=   80 NGZF=   80
   ions per type =               8
   NGX,Y,Z   is equivalent  to a cutoff of  12.62, 12.62, 12.62 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.23, 25.23, 25.23 a.u.

 SYSTEM =  eos-diamond-88                          
 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.  10.08 10.08 10.08*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=  -0.635E-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.               =      18.30       123.50
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.986131  1.863517 13.231043  0.972454
  Thomas-Fermi vector in A             =   2.117489
 
 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 :      146.41
      direct lattice vectors                 reciprocal lattice vectors
     5.270561843  0.000000000  0.000000000     0.189733093  0.000000000  0.000000000
     0.000000000  5.270561843  0.000000000     0.000000000  0.189733093  0.000000000
     0.000000000  0.000000000  5.270561843     0.000000000  0.000000000  0.189733093

  length of vectors
     5.270561843  5.270561843  5.270561843     0.189733093  0.189733093  0.189733093


 
 k-points in units of 2pi/SCALE and weight: Uniform Gamma mesh                      
   0.00000000  0.00000000  0.00000000       0.003
   0.02710473  0.00000000  0.00000000       0.017
   0.05420946  0.00000000  0.00000000       0.017
   0.08131418  0.00000000  0.00000000       0.017
   0.02710473  0.02710473  0.00000000       0.035
   0.05420946  0.02710473  0.00000000       0.070
   0.08131418  0.02710473  0.00000000       0.070
   0.05420946  0.05420946  0.00000000       0.035
   0.08131418  0.05420946  0.00000000       0.070
   0.08131418  0.08131418  0.00000000       0.035
   0.02710473  0.02710473  0.02710473       0.023
   0.05420946  0.02710473  0.02710473       0.070
   0.08131418  0.02710473  0.02710473       0.070
   0.05420946  0.05420946  0.02710473       0.070
   0.08131418  0.05420946  0.02710473       0.140
   0.08131418  0.08131418  0.02710473       0.070
   0.05420946  0.05420946  0.05420946       0.023
   0.08131418  0.05420946  0.05420946       0.070
   0.08131418  0.08131418  0.05420946       0.070
   0.08131418  0.08131418  0.08131418       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
   1.31764046  1.31764046  1.31764046
   0.00000000  2.63528092  2.63528092
   1.31764046  3.95292138  3.95292138
   2.63528092  0.00000000  2.63528092
   3.95292138  1.31764046  3.95292138
   2.63528092  2.63528092  0.00000000
   3.95292138  3.95292138  1.31764046
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    4337
 k-point     2 :   0.1429 0.0000 0.0000  plane waves:    4276
 k-point     3 :   0.2857 0.0000 0.0000  plane waves:    4272
 k-point     4 :   0.4286 0.0000 0.0000  plane waves:    4260
 k-point     5 :   0.1429 0.1429 0.0000  plane waves:    4266
 k-point     6 :   0.2857 0.1429 0.0000  plane waves:    4270
 k-point     7 :   0.4286 0.1429 0.0000  plane waves:    4280
 k-point     8 :   0.2857 0.2857 0.0000  plane waves:    4276
 k-point     9 :   0.4286 0.2857 0.0000  plane waves:    4297
 k-point    10 :   0.4286 0.4286 0.0000  plane waves:    4294
 k-point    11 :   0.1429 0.1429 0.1429  plane waves:    4274
 k-point    12 :   0.2857 0.1429 0.1429  plane waves:    4287
 k-point    13 :   0.4286 0.1429 0.1429  plane waves:    4293
 k-point    14 :   0.2857 0.2857 0.1429  plane waves:    4276
 k-point    15 :   0.4286 0.2857 0.1429  plane waves:    4303
 k-point    16 :   0.4286 0.4286 0.1429  plane waves:    4285
 k-point    17 :   0.2857 0.2857 0.2857  plane waves:    4299
 k-point    18 :   0.4286 0.2857 0.2857  plane waves:    4298
 k-point    19 :   0.4286 0.4286 0.2857  plane waves:    4296
 k-point    20 :   0.4286 0.4286 0.4286  plane waves:    4296

 maximum and minimum number of plane-waves per node :      4337     4260

 maximum number of plane-waves:      4337
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   10   IZMAX=   10
   IXMIN=  -10   IYMIN=  -10   IZMIN=  -10


 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   111139. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       6106. kBytes
   fftplans                                :      17864. kBytes
   grid                                    :      27571. kBytes
   one-center                              :         24. kBytes
   wavefun                                 :      29574. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 21
  (NGX  = 80   NGY  = 80   NGZ  = 80)
  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         14147 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.336
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0050: real time      0.0050


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




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


    POTLOK:  cpu time      0.0458: real time      0.0459
    SETDIJ:  cpu time      0.2379: real time      0.2380
     EDDAV:  cpu time      0.7567: real time      0.7568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0410: real time      1.0412

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.8570742E+02  (-0.1281660E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.71511762
  Ewald energy   TEWEN  =      -941.91095519
  -Hartree energ DENC   =       -38.80329762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.96279648
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00172166
  eigenvalues    EBANDS =       159.39306148
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        85.70741599 eV

  energy without entropy =       85.70913765  energy(sigma->0) =       85.70827682


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




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


     EDDAV:  cpu time      0.6547: real time      0.6549
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.6551: real time      0.6554

 eigenvalue-minimisations  :  1133
 total energy-change (2. order) :-0.1234846E+03  (-0.1171131E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.71511762
  Ewald energy   TEWEN  =      -941.91095519
  -Hartree energ DENC   =       -38.80329762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.96279648
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00010171
  eigenvalues    EBANDS =        35.90689143
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -37.77713411 eV

  energy without entropy =      -37.77703240  energy(sigma->0) =      -37.77708325


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




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


     EDDAV:  cpu time      0.6308: real time      0.6309
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6312: real time      0.6313

 eigenvalue-minimisations  :  1083
 total energy-change (2. order) :-0.5854874E+01  (-0.5773270E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.71511762
  Ewald energy   TEWEN  =      -941.91095519
  -Hartree energ DENC   =       -38.80329762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.96279648
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        30.05191555
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.63200828 eV

  energy without entropy =      -43.63200828  energy(sigma->0) =      -43.63200828


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




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


     EDDAV:  cpu time      0.6183: real time      0.6184
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6187: real time      0.6189

 eigenvalue-minimisations  :  1043
 total energy-change (2. order) :-0.1113349E+00  (-0.1110021E+00)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.71511762
  Ewald energy   TEWEN  =      -941.91095519
  -Hartree energ DENC   =       -38.80329762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.96279648
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        29.94058062
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.74334320 eV

  energy without entropy =      -43.74334320  energy(sigma->0) =      -43.74334320


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




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


     EDDAV:  cpu time      0.6395: real time      0.6397
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0864: real time      0.0864
    MIXING:  cpu time      0.0117: real time      0.0117
    --------------------------------------------
      LOOP:  cpu time      0.7380: real time      0.7382

 eigenvalue-minimisations  :  1085
 total energy-change (2. order) :-0.3207350E-02  (-0.3205840E-02)
 number of electron      31.9999998 magnetization 
 augmentation part       -1.9089093 magnetization 

 Broyden mixing:
  rms(total) = 0.10978E+01    rms(broyden)= 0.10978E+01
  rms(prec ) = 0.15166E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.71511762
  Ewald energy   TEWEN  =      -941.91095519
  -Hartree energ DENC   =       -38.80329762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.96279648
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        29.93737327
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.74655055 eV

  energy without entropy =      -43.74655055  energy(sigma->0) =      -43.74655055


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




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


    POTLOK:  cpu time      0.0112: real time      0.0113
    SETDIJ:  cpu time      0.2343: real time      0.2343
     EDDAV:  cpu time      0.5792: real time      0.5793
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0740: real time      0.0740
    MIXING:  cpu time      0.0117: real time      0.0117
    --------------------------------------------
      LOOP:  cpu time      0.9109: real time      0.9110

 eigenvalue-minimisations  :   950
 total energy-change (2. order) : 0.6704437E+00  (-0.3910226E-01)
 number of electron      31.9999998 magnetization 
 augmentation part       -1.8809665 magnetization 

 Broyden mixing:
  rms(total) = 0.68019E+00    rms(broyden)= 0.68019E+00
  rms(prec ) = 0.91142E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6133
  2.6133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.71511762
  Ewald energy   TEWEN  =      -941.91095519
  -Hartree energ DENC   =       -45.32111988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -71.91734333
  PAW double counting   =      1687.11887306    -1546.96873841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        36.67630600
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.07610688 eV

  energy without entropy =      -43.07610688  energy(sigma->0) =      -43.07610688


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




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


    POTLOK:  cpu time      0.0105: real time      0.0105
    SETDIJ:  cpu time      0.2340: real time      0.2340
     EDDAV:  cpu time      0.5476: real time      0.5477
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0711: real time      0.0712
    MIXING:  cpu time      0.0120: real time      0.0120
    --------------------------------------------
      LOOP:  cpu time      0.8756: real time      0.8758

 eigenvalue-minimisations  :   903
 total energy-change (2. order) : 0.2853907E+00  (-0.7724162E-01)
 number of electron      31.9999998 magnetization 
 augmentation part       -1.8449510 magnetization 

 Broyden mixing:
  rms(total) = 0.50323E-01    rms(broyden)= 0.50323E-01
  rms(prec ) = 0.76427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2144
  2.2144  2.2144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.71511762
  Ewald energy   TEWEN  =      -941.91095519
  -Hartree energ DENC   =       -56.03545700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.16402596
  PAW double counting   =      4231.60859404    -4092.26146432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        46.72572142
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.79071615 eV

  energy without entropy =      -42.79071615  energy(sigma->0) =      -42.79071615


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




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


    POTLOK:  cpu time      0.0094: real time      0.0095
    SETDIJ:  cpu time      0.2354: real time      0.2354
     EDDAV:  cpu time      0.5948: real time      0.5949
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0729: real time      0.0729
    MIXING:  cpu time      0.0121: real time      0.0121
    --------------------------------------------
      LOOP:  cpu time      0.9250: real time      0.9252

 eigenvalue-minimisations  :   995
 total energy-change (2. order) :-0.2859167E-02  (-0.4028366E-02)
 number of electron      31.9999998 magnetization 
 augmentation part       -1.8503587 magnetization 

 Broyden mixing:
  rms(total) = 0.11408E-01    rms(broyden)= 0.11408E-01
  rms(prec ) = 0.19050E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2234
  2.7616  1.9544  1.9544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.71511762
  Ewald energy   TEWEN  =      -941.91095519
  -Hartree energ DENC   =       -55.22387809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.22827614
  PAW double counting   =      4270.52387475    -4131.02188407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        45.82067255
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.79357532 eV

  energy without entropy =      -42.79357532  energy(sigma->0) =      -42.79357532


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




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


    POTLOK:  cpu time      0.0107: real time      0.0107
    SETDIJ:  cpu time      0.2349: real time      0.2349
     EDDAV:  cpu time      0.6304: real time      0.6304
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0698: real time      0.0698
    MIXING:  cpu time      0.0120: real time      0.0120
    --------------------------------------------
      LOOP:  cpu time      0.9582: real time      0.9583

 eigenvalue-minimisations  :  1084
 total energy-change (2. order) :-0.6830335E-03  (-0.1419709E-03)
 number of electron      31.9999998 magnetization 
 augmentation part       -1.8502410 magnetization 

 Broyden mixing:
  rms(total) = 0.11806E-01    rms(broyden)= 0.11806E-01
  rms(prec ) = 0.13576E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3105
  3.6318  0.9248  2.3427  2.3427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.71511762
  Ewald energy   TEWEN  =      -941.91095519
  -Hartree energ DENC   =       -55.49329096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.18107561
  PAW double counting   =      4304.03220797    -4164.54160259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        46.05358717
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.79425835 eV

  energy without entropy =      -42.79425835  energy(sigma->0) =      -42.79425835


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




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


    POTLOK:  cpu time      0.0093: real time      0.0094
    SETDIJ:  cpu time      0.2349: real time      0.2349
     EDDAV:  cpu time      0.5900: real time      0.5901
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0701: real time      0.0701
    MIXING:  cpu time      0.0122: real time      0.0122
    --------------------------------------------
      LOOP:  cpu time      0.9169: real time      0.9171

 eigenvalue-minimisations  :   991
 total energy-change (2. order) :-0.1805387E-03  (-0.4786869E-04)
 number of electron      31.9999998 magnetization 
 augmentation part       -1.8505970 magnetization 

 Broyden mixing:
  rms(total) = 0.55453E-02    rms(broyden)= 0.55453E-02
  rms(prec ) = 0.57303E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9010
  2.9612  2.2850  2.1856  1.0367  1.0367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.71511762
  Ewald energy   TEWEN  =      -941.91095519
  -Hartree energ DENC   =       -55.47675148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.18163792
  PAW double counting   =      4228.62255864    -4089.12185262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        46.02732882
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.79443889 eV

  energy without entropy =      -42.79443889  energy(sigma->0) =      -42.79443889


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




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


    POTLOK:  cpu time      0.0094: real time      0.0094
    SETDIJ:  cpu time      0.2357: real time      0.2358
     EDDAV:  cpu time      0.6105: real time      0.6105
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0737: real time      0.0737
    MIXING:  cpu time      0.0126: real time      0.0126
    --------------------------------------------
      LOOP:  cpu time      0.9423: real time      0.9425

 eigenvalue-minimisations  :  1034
 total energy-change (2. order) :-0.1781071E-05  (-0.1116626E-05)
 number of electron      31.9999998 magnetization 
 augmentation part       -1.8506358 magnetization 

 Broyden mixing:
  rms(total) = 0.60816E-03    rms(broyden)= 0.60816E-03
  rms(prec ) = 0.69761E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0414
  2.8733  2.7476  2.7476  2.0182  1.0153  0.8463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.71511762
  Ewald energy   TEWEN  =      -941.91095519
  -Hartree energ DENC   =       -55.48601219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.17957678
  PAW double counting   =      4253.45762091    -4113.95707720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        46.03468891
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.79444067 eV

  energy without entropy =      -42.79444067  energy(sigma->0) =      -42.79444067


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




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


    POTLOK:  cpu time      0.0107: real time      0.0107
    SETDIJ:  cpu time      0.2349: real time      0.2350
     EDDAV:  cpu time      0.4768: real time      0.4768
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0709: real time      0.0709
    MIXING:  cpu time      0.0127: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      0.8064: real time      0.8066

 eigenvalue-minimisations  :   709
 total energy-change (2. order) :-0.1427041E-05  (-0.1368907E-06)
 number of electron      31.9999998 magnetization 
 augmentation part       -1.8505912 magnetization 

 Broyden mixing:
  rms(total) = 0.45338E-03    rms(broyden)= 0.45338E-03
  rms(prec ) = 0.57044E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8946
  3.2087  2.6708  2.2332  2.2332  1.0282  1.0282  0.8597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.71511762
  Ewald energy   TEWEN  =      -941.91095519
  -Hartree energ DENC   =       -55.49446236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.17935329
  PAW double counting   =      4254.40182838    -4114.90147765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        46.04310714
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.79444210 eV

  energy without entropy =      -42.79444210  energy(sigma->0) =      -42.79444210


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




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


    POTLOK:  cpu time      0.0094: real time      0.0094
    SETDIJ:  cpu time      0.2346: real time      0.2346
     EDDAV:  cpu time      0.4457: real time      0.4457
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6900: real time      0.6902

 eigenvalue-minimisations  :   645
 total energy-change (2. order) : 0.8838025E-06  (-0.3955786E-07)
 number of electron      31.9999998 magnetization 
 augmentation part       -1.8505912 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        14.71511762
  Ewald energy   TEWEN  =      -941.91095519
  -Hartree energ DENC   =       -55.48916805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -70.18015202
  PAW double counting   =      4252.08945428    -4112.58850470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        46.03801360
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.79444121 eV

  energy without entropy =      -42.79444121  energy(sigma->0) =      -42.79444121


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -82.2122       2 -82.2122       3 -82.2122       4 -82.2122       5 -82.2122
       6 -82.2122       7 -82.2122       8 -82.2122
 
 
 
 E-fermi :   6.9679     XC(G=0):  -9.7647     alpha+bet :-13.1054

 val. band max:        6.7725389598   @ k =   0.0000   0.0000   0.0000
 cond. band min:       7.1665662518   @ k =   0.1429   0.0000   0.0000
 fundamental gap:      0.3940272920
 Fermi energy:         6.9678592467

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8276      2.00000
      2      -1.3466      2.00000
      3      -1.3466      2.00000
      4      -1.3466      2.00000
      5      -1.3466      2.00000
      6      -1.3466      2.00000
      7      -1.3466      2.00000
      8       3.6801      2.00000
      9       3.6801      2.00000
     10       3.6801      2.00000
     11       3.6801      2.00000
     12       3.6801      2.00000
     13       3.6801      2.00000
     14       6.7725      2.00000
     15       6.7725      2.00000
     16       6.7725      2.00000
     17       7.2883      0.00000
     18       7.2883      0.00000
     19       7.2883      0.00000
     20       7.2883      0.00000
     21       7.2883      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7312      2.00000
      2      -2.4809      2.00000
      3      -1.3109      2.00000
      4      -1.3109      2.00000
      5      -1.3109      2.00000
      6      -1.3109      2.00000
      7      -0.0986      2.00000
      8       3.4044      2.00000
      9       3.4044      2.00000
     10       3.4044      2.00000
     11       3.4044      2.00000
     12       3.7662      2.00000
     13       3.7662      2.00000
     14       6.2904      2.00000
     15       6.4018      2.00000
     16       6.4018      2.00000
     17       7.1666      0.00000
     18       7.6667      0.00000
     19       7.7981      0.00000
     20       7.7981      0.00000
     21       7.7981      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4431      2.00000
      2      -3.4742      2.00000
      3      -1.2250      2.00000
      4      -1.2250      2.00000
      5      -1.2250      2.00000
      6      -1.2250      2.00000
      7       1.2272      2.00000
      8       2.9062      2.00000
      9       2.9062      2.00000
     10       2.9062      2.00000
     11       2.9062      2.00000
     12       4.0228      2.00000
     13       4.0228      2.00000
     14       5.2166      2.00000
     15       5.7000      2.00000
     16       5.7000      2.00000
     17       7.2764      0.00000
     18       8.3240      0.00000
     19       8.6300      0.00000
     20       9.0093      0.00000
     21       9.0093      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9665      2.00000
      2      -4.3072      2.00000
      3      -1.1493      2.00000
      4      -1.1493      2.00000
      5      -1.1493      2.00000
      6      -1.1493      2.00000
      7       2.5711      2.00000
      8       2.5711      2.00000
      9       2.5711      2.00000
     10       2.5711      2.00000
     11       2.5879      2.00000
     12       3.9372      2.00000
     13       4.4434      2.00000
     14       4.4434      2.00000
     15       5.0137      2.00000
     16       5.0137      2.00000
     17       7.5890      0.00000
     18       8.0639      0.00000
     19       9.2708      0.00000
     20      10.4979      0.00000
     21      10.5205      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -5.6354      2.00000
      2      -2.4189      2.00000
      3      -2.4189      2.00000
      4      -1.4285      2.00000
      5      -1.1426      2.00000
      6      -0.1108      2.00000
      7      -0.1108      2.00000
      8       2.7455      2.00000
      9       3.4388      2.00000
     10       3.4388      2.00000
     11       3.5732      2.00000
     12       3.5732      2.00000
     13       3.8343      2.00000
     14       5.4942      2.00000
     15       6.0312      2.00000
     16       6.6888      2.00000
     17       7.4682      0.00000
     18       7.7033      0.00000
     19       7.7033      0.00000
     20       8.1365      0.00000
     21       8.1365      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -5.3490      2.00000
      2      -3.3973      2.00000
      3      -2.2449      2.00000
      4      -1.5528      2.00000
      5      -0.9038      2.00000
      6      -0.1772      2.00000
      7       1.1267      2.00000
      8       2.2495      2.00000
      9       2.8273      2.00000
     10       3.2640      2.00000
     11       3.6647      2.00000
     12       3.7144      2.00000
     13       3.9586      2.00000
     14       4.5043      2.00000
     15       5.3250      2.00000
     16       6.2129      2.00000
     17       7.8270      0.00000
     18       8.1457      0.00000
     19       8.7426      0.00000
     20       8.9468      0.00000
     21       9.1470      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -4.8755      2.00000
      2      -4.2215      2.00000
      3      -1.9972      2.00000
      4      -1.7438      2.00000
      5      -0.6177      2.00000
      6      -0.3501      2.00000
      7       2.0991      2.00000
      8       2.3213      2.00000
      9       2.3331      2.00000
     10       3.1711      2.00000
     11       3.3702      2.00000
     12       3.4572      2.00000
     13       4.0697      2.00000
     14       4.5694      2.00000
     15       4.6357      2.00000
     16       5.3727      2.00000
     17       8.1408      0.00000
     18       8.6046      0.00000
     19       9.4887      0.00000
     20       9.6320      0.00000
     21      10.5098      0.00000

 k-point     8 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -5.0679      2.00000
      2      -3.1731      2.00000
      3      -3.1731      2.00000
      4      -1.9436      2.00000
      5      -0.5335      2.00000
      6       0.8265      2.00000
      7       0.8265      2.00000
      8       1.9347      2.00000
      9       2.9897      2.00000
     10       2.9897      2.00000
     11       3.5719      2.00000
     12       3.9245      2.00000
     13       3.9245      2.00000
     14       4.2802      2.00000
     15       4.6094      2.00000
     16       6.3602      2.00000
     17       7.9924      0.00000
     18       9.0794      0.00000
     19       9.0794      0.00000
     20       9.8083      0.00000
     21       9.8083      0.00000

 k-point     9 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -4.6047      2.00000
      2      -3.9680      2.00000
      3      -2.8228      2.00000
      4      -2.3899      2.00000
      5      -0.0956      2.00000
      6       0.3835      2.00000
      7       1.7580      2.00000
      8       1.9997      2.00000
      9       2.3835      2.00000
     10       2.6569      2.00000
     11       3.3627      2.00000
     12       3.9174      2.00000
     13       4.0681      2.00000
     14       4.2969      2.00000
     15       4.8297      2.00000
     16       5.7724      2.00000
     17       8.8063      0.00000
     18       9.3795      0.00000
     19       9.8028      0.00000
     20      10.1933      0.00000
     21      10.4157      0.00000

 k-point    10 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.1611      2.00000
      2      -3.5587      2.00000
      3      -3.5587      2.00000
      4      -3.0178      2.00000
      5       0.4715      2.00000
      6       1.1005      2.00000
      7       1.1005      2.00000
      8       1.8537      2.00000
      9       2.2242      2.00000
     10       2.7030      2.00000
     11       2.7030      2.00000
     12       3.2327      2.00000
     13       4.9571      2.00000
     14       5.0517      2.00000
     15       5.0517      2.00000
     16       5.7270      2.00000
     17       8.7972      0.00000
     18       9.6736      0.00000
     19       9.6736      0.00000
     20       9.6815      0.00000
     21      10.9129      0.00000

 k-point    11 :       0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1      -5.5401      2.00000
      2      -2.3692      2.00000
      3      -2.3692      2.00000
      4      -2.3692      2.00000
      5      -0.1427      2.00000
      6      -0.1427      2.00000
      7      -0.1427      2.00000
      8       2.8967      2.00000
      9       2.8967      2.00000
     10       2.8967      2.00000
     11       3.9182      2.00000
     12       3.9182      2.00000
     13       3.9182      2.00000
     14       4.7816      2.00000
     15       6.3835      2.00000
     16       6.3835      2.00000
     17       7.5689      0.00000
     18       7.5689      0.00000
     19       7.5689      0.00000
     20       8.9827      0.00000
     21       8.9827      0.00000

 k-point    12 :       0.2857    0.1429    0.1429
  band No.  band energies     occupation 
      1      -5.2556      2.00000
      2      -3.3254      2.00000
      3      -2.2436      2.00000
      4      -2.2436      2.00000
      5      -0.2471      2.00000
      6      -0.2471      2.00000
      7       0.9626      2.00000
      8       2.4718      2.00000
      9       2.4718      2.00000
     10       3.3647      2.00000
     11       3.8263      2.00000
     12       3.8263      2.00000
     13       3.8296      2.00000
     14       4.1675      2.00000
     15       5.7592      2.00000
     16       6.0455      2.00000
     17       7.8593      0.00000
     18       8.2510      0.00000
     19       8.2510      0.00000
     20       9.3579      0.00000
     21       9.4124      0.00000

 k-point    13 :       0.4286    0.1429    0.1429
  band No.  band energies     occupation 
      1      -4.7859      2.00000
      2      -4.1383      2.00000
      3      -2.1232      2.00000
      4      -2.1232      2.00000
      5      -0.3712      2.00000
      6      -0.3712      2.00000
      7       1.9719      2.00000
      8       2.3159      2.00000
      9       2.3159      2.00000
     10       2.9014      2.00000
     11       3.5822      2.00000
     12       3.5822      2.00000
     13       4.1487      2.00000
     14       4.5738      2.00000
     15       5.1185      2.00000
     16       5.1312      2.00000
     17       8.3051      0.00000
     18       8.8471      0.00000
     19       9.5792      0.00000
     20       9.5792      0.00000
     21      10.1524      0.00000

 k-point    14 :       0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1      -4.9773      2.00000
      2      -3.1196      2.00000
      3      -3.1196      2.00000
      4      -2.2956      2.00000
      5      -0.3550      2.00000
      6       0.5441      2.00000
      7       0.5441      2.00000
      8       2.3210      2.00000
      9       2.9068      2.00000
     10       3.0764      2.00000
     11       3.0764      2.00000
     12       4.1843      2.00000
     13       4.1843      2.00000
     14       4.3555      2.00000
     15       5.2546      2.00000
     16       6.2124      2.00000
     17       8.1071      0.00000
     18       8.5579      0.00000
     19       8.5579      0.00000
     20       9.5295      0.00000
     21      10.1766      0.00000

 k-point    15 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -4.5195      2.00000
      2      -3.8933      2.00000
      3      -2.8165      2.00000
      4      -2.4993      2.00000
      5      -0.2731      2.00000
      6       0.0675      2.00000
      7       1.2817      2.00000
      8       2.0523      2.00000
      9       2.4735      2.00000
     10       2.7801      2.00000
     11       3.8333      2.00000
     12       4.2218      2.00000
     13       4.3889      2.00000
     14       4.5566      2.00000
     15       4.8426      2.00000
     16       5.6816      2.00000
     17       8.9056      0.00000
     18       9.0283      0.00000
     19       9.5304      0.00000
     20       9.8389      0.00000
     21      10.3252      0.00000

 k-point    16 :       0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -4.0857      2.00000
      2      -3.5041      2.00000
      3      -3.5041      2.00000
      4      -3.0105      2.00000
      5       0.0646      2.00000
      6       0.6054      2.00000
      7       0.6054      2.00000
      8       1.2679      2.00000
      9       2.8265      2.00000
     10       3.3137      2.00000
     11       3.3137      2.00000
     12       3.9136      2.00000
     13       5.0085      2.00000
     14       5.0913      2.00000
     15       5.0913      2.00000
     16       5.7149      2.00000
     17       8.8834      0.00000
     18       9.6161      0.00000
     19       9.7207      0.00000
     20       9.7207      0.00000
     21      10.2758      0.00000

 k-point    17 :       0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1      -4.7080      2.00000
      2      -2.9840      2.00000
      3      -2.9840      2.00000
      4      -2.9840      2.00000
      5       0.0158      2.00000
      6       0.0158      2.00000
      7       0.0158      2.00000
      8       1.9940      2.00000
      9       3.2569      2.00000
     10       3.2569      2.00000
     11       3.2569      2.00000
     12       4.5762      2.00000
     13       4.5762      2.00000
     14       4.5762      2.00000
     15       5.8359      2.00000
     16       5.8359      2.00000
     17       8.4397      0.00000
     18       8.4397      0.00000
     19       8.4397      0.00000
     20       8.9860      0.00000
     21      10.3487      0.00000

 k-point    18 :       0.4286    0.2857    0.2857
  band No.  band energies     occupation 
      1      -4.2689      2.00000
      2      -3.6796      2.00000
      3      -2.8534      2.00000
      4      -2.8534      2.00000
      5      -0.3625      2.00000
      6      -0.3625      2.00000
      7       0.5245      2.00000
      8       1.1856      2.00000
      9       3.4246      2.00000
     10       3.4246      2.00000
     11       4.3974      2.00000
     12       4.6777      2.00000
     13       4.6777      2.00000
     14       4.9258      2.00000
     15       5.3685      2.00000
     16       5.4353      2.00000
     17       8.9283      0.00000
     18       9.1873      0.00000
     19       9.1873      0.00000
     20       9.1939      0.00000
     21      10.0815      0.00000

 k-point    19 :       0.4286    0.4286    0.2857
  band No.  band energies     occupation 
      1      -3.8702      2.00000
      2      -3.3658      2.00000
      3      -3.3658      2.00000
      4      -3.0445      2.00000
      5      -0.4407      2.00000
      6      -0.1020      2.00000
      7      -0.1020      2.00000
      8       0.4403      2.00000
      9       3.9392      2.00000
     10       4.3219      2.00000
     11       4.3219      2.00000
     12       4.9498      2.00000
     13       5.1507      2.00000
     14       5.1935      2.00000
     15       5.1935      2.00000
     16       5.6607      2.00000
     17       9.0897      0.00000
     18       9.1442      0.00000
     19       9.4573      0.00000
     20       9.4573      0.00000
     21       9.9180      0.00000

 k-point    20 :       0.4286    0.4286    0.4286
  band No.  band energies     occupation 
      1      -3.5542      2.00000
      2      -3.2326      2.00000
      3      -3.2326      2.00000
      4      -3.2326      2.00000
      5      -0.5501      2.00000
      6      -0.5501      2.00000
      7      -0.5501      2.00000
      8      -0.2126      2.00000
      9       5.0298      2.00000
     10       5.0298      2.00000
     11       5.0298      2.00000
     12       5.3462      2.00000
     13       5.3462      2.00000
     14       5.3462      2.00000
     15       5.5348      2.00000
     16       5.5348      2.00000
     17       8.6724      0.00000
     18       9.0187      0.00000
     19       9.0187      0.00000
     20       9.0187      0.00000
     21       9.9924      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
 18.310  25.544   0.000   0.000  -0.000   0.000   0.000  -0.000
 25.544  35.642   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   4.169   0.000  -0.000   7.767   0.000  -0.000
  0.000   0.000   0.000   4.169  -0.000   0.000   7.767  -0.000
 -0.000  -0.000  -0.000  -0.000   4.169  -0.000  -0.000   7.767
  0.000   0.000   7.767   0.000  -0.000  14.482   0.000  -0.000
  0.000   0.000   0.000   7.767  -0.000   0.000  14.482  -0.000
 -0.000  -0.000  -0.000  -0.000   7.767  -0.000  -0.000  14.482
 total augmentation occupancy for first ion, spin component:            1
  6.542  -2.626   0.000  -0.000   0.000   0.000   0.000   0.000
 -2.626   1.164   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   3.345  -0.000  -0.000  -0.783   0.000   0.000
 -0.000   0.000  -0.000   3.345   0.000  -0.000  -0.783   0.000
 -0.000   0.000  -0.000  -0.000   3.345  -0.000   0.000  -0.783
 -0.000  -0.000  -0.783  -0.000  -0.000   0.193  -0.000   0.000
  0.000  -0.000   0.000  -0.783   0.000  -0.000   0.193  -0.000
 -0.000  -0.000  -0.000   0.000  -0.783   0.000   0.000   0.193


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


    CHARGE:  cpu time      0.0856: real time      0.0856
    FORLOC:  cpu time      0.0029: real time      0.0029
    FORNL :  cpu time      0.2285: real time      0.2285
    STRESS:  cpu time      0.6679: real time      0.6680
    FORCOR:  cpu time      0.0116: real time      0.0116
    FORHAR:  cpu time      0.0023: real time      0.0023
    MIXING:  cpu time      0.0137: real time      0.0137
    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    14.71512    14.71512    14.71512
  Ewald    -313.97085  -313.97085  -313.97085     0.00000    -0.00000    -0.00000
  Hartree    18.49635    18.49635    18.49635    -0.00000    -0.00000    -0.00000
  E(xc)    -103.66224  -103.66224  -103.66224    -0.00000    -0.00000     0.00000
  Local    -112.12921  -112.12921  -112.12921    -0.00000    -0.00000    -0.00000
  n-local   319.31672   322.45367   315.57860    -3.31583    -2.30190    -1.67184
  augment   -46.86173   -46.86173   -46.86173     0.00000     0.00000    -0.00000
  Kinetic   227.71739   239.88089   239.40532    -3.96964    -4.95695    -2.64584
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.37164    11.37164    11.37164    -0.00000     0.00000    -0.00000
  in kB     124.44080   124.44080   124.44080    -0.00000     0.00000    -0.00000
  external pressure =      124.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      146.41
      direct lattice vectors                 reciprocal lattice vectors
     5.270561843  0.000000000  0.000000000     0.189733093  0.000000000  0.000000000
     0.000000000  5.270561843  0.000000000     0.000000000  0.189733093  0.000000000
     0.000000000  0.000000000  5.270561843     0.000000000  0.000000000  0.189733093

  length of vectors
     5.270561843  5.270561843  5.270561843     0.189733093  0.189733093  0.189733093


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.140E-15 -.203E-14 -.137E-13   -.601E-14 -.444E-15 0.245E-14   -.233E-16 -.295E-16 -.867E-18   0.684E-15 0.624E-15 0.106E-14
   0.103E-13 0.600E-13 -.195E-14   -.985E-16 -.347E-14 -.440E-15   0.358E-16 0.226E-16 0.000E+00   -.662E-15 -.244E-14 0.778E-16
   -.398E-14 0.713E-14 -.609E-14   -.601E-14 0.444E-15 -.245E-14   0.179E-16 -.208E-16 -.243E-16   0.752E-15 -.565E-15 0.162E-14
   0.108E-13 0.129E-12 0.766E-14   0.583E-15 -.242E-14 -.528E-14   -.932E-17 -.126E-16 0.199E-16   -.669E-15 0.308E-14 0.507E-14
   0.277E-14 0.513E-15 -.377E-12   0.444E-15 0.245E-14 0.623E-14   -.266E-16 -.173E-16 0.607E-17   0.593E-15 0.661E-15 0.178E-14
   0.150E-13 -.497E-12 0.216E-12   0.331E-14 0.283E-16 0.340E-14   0.179E-16 0.278E-16 0.694E-17   -.187E-15 -.255E-14 0.516E-14
   -.147E-14 -.192E-12 -.134E-12   0.334E-14 0.334E-14 -.444E-15   0.114E-16 0.121E-16 -.191E-16   0.559E-15 -.740E-15 0.103E-14
   0.160E-13 0.708E-13 -.396E-12   0.629E-14 0.453E-15 -.341E-14   -.109E-16 0.997E-17 0.130E-16   0.121E-16 0.308E-14 0.116E-15
 -----------------------------------------------------------------------------------------------
   0.493E-13 -.423E-12 -.704E-12   0.184E-14 0.380E-15 0.521E-16   0.129E-16 -.781E-17 0.173E-17   0.108E-14 0.116E-14 0.159E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000000
      1.31764      1.31764      1.31764         0.000000      0.000000      0.000000
      0.00000      2.63528      2.63528        -0.000000      0.000000     -0.000000
      1.31764      3.95292      3.95292         0.000000     -0.000000      0.000000
      2.63528      0.00000      2.63528         0.000000     -0.000000     -0.000000
      3.95292      1.31764      3.95292         0.000000      0.000000     -0.000000
      2.63528      2.63528      0.00000         0.000000      0.000000      0.000000
      3.95292      3.95292      1.31764         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  =       -42.79444121 eV

  energy  without entropy=      -42.79444121  energy(sigma->0) =      -42.79444121
 


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


    POTLOK:  cpu time      0.2481: real time      0.2481


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


     LOOP+:  cpu time     12.2419: real time     12.2451
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   111139. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       6106. kBytes
   fftplans                                :      17864. kBytes
   grid                                    :      27571. kBytes
   one-center                              :         24. kBytes
   wavefun                                 :      29574. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       13.732
                            User time (sec):       12.701
                          System time (sec):        1.031
                         Elapsed time (sec):       13.776
  
                   Maximum memory used (kb):     1575736.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       354649
                          Major page faults:            0
                 Voluntary context switches:         1593
