 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.24  19:21:58
 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-100
   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 2.38   4 2.38   6 2.38   8 2.38
   2  0.250  0.250  0.250-   1 2.38   3 2.38   5 2.38   7 2.38
   3  0.000  0.500  0.500-   2 2.38   4 2.38   6 2.38   8 2.38
   4  0.250  0.750  0.750-   1 2.38   3 2.38   5 2.38   7 2.38
   5  0.500  0.000  0.500-   2 2.38   4 2.38   6 2.38   8 2.38
   6  0.750  0.250  0.750-   1 2.38   3 2.38   5 2.38   7 2.38
   7  0.500  0.500  0.000-   2 2.38   4 2.38   6 2.38   8 2.38
   8  0.750  0.750  0.250-   1 2.38   3 2.38   5 2.38   7 2.38
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     5.5000000000
  
  Lattice vectors:
  
 A1 = (   5.5000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   5.5000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   5.5000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.5000000000
  
  Lattice vectors:
  
 A1 = (   2.7500000000,  -2.7500000000,   0.0000000000)
 A2 = (   2.7500000000,   0.0000000000,   2.7500000000)
 A3 = (   0.0000000000,  -2.7500000000,   2.7500000000)
 
   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       =     5.5000000000
  
  Lattice vectors:
  
 A1 = (   2.7500000000,  -2.7500000000,   0.0000000000)
 A2 = (   2.7500000000,   0.0000000000,   2.7500000000)
 A3 = (   0.0000000000,  -2.7500000000,   2.7500000000)
 
   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 :      41.5938

  direct lattice vectors                    reciprocal lattice vectors
     2.750000000 -2.750000000  0.000000000     0.181818182 -0.181818182 -0.181818182
     2.750000000  0.000000000  2.750000000     0.181818182  0.181818182  0.181818182
     0.000000000 -2.750000000  2.750000000    -0.181818182 -0.181818182  0.181818182

  length of vectors
     3.889087297  3.889087297  3.889087297     0.314918329  0.314918329  0.314918329

  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)
     0.025974026  0.000000000  0.000000000     0.142857143  0.000000000  0.000000000
     0.000000000  0.025974026  0.000000000     0.000000000  0.142857143  0.000000000
     0.000000000  0.000000000  0.025974026     0.000000000  0.000000000  0.142857143

  Length of vectors
     0.025974026  0.025974026  0.025974026

  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
  0.025974  0.000000  0.000000      6.000000
  0.051948  0.000000  0.000000      6.000000
  0.077922  0.000000  0.000000      6.000000
  0.025974  0.025974  0.000000     12.000000
  0.051948  0.025974  0.000000     24.000000
  0.077922  0.025974  0.000000     24.000000
  0.051948  0.051948  0.000000     12.000000
  0.077922  0.051948  0.000000     24.000000
  0.077922  0.077922  0.000000     12.000000
  0.025974  0.025974  0.025974      8.000000
  0.051948  0.025974  0.025974     24.000000
  0.077922  0.025974  0.025974     24.000000
  0.051948  0.051948  0.025974     24.000000
  0.077922  0.051948  0.025974     48.000000
  0.077922  0.077922  0.025974     24.000000
  0.051948  0.051948  0.051948      8.000000
  0.077922  0.051948  0.051948     24.000000
  0.077922  0.077922  0.051948     24.000000
  0.077922  0.077922  0.077922      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 =  74088
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  15087
   dimension x,y,z NGX =    42 NGY =   42 NGZ =   42
   dimension x,y,z NGXF=    84 NGYF=   84 NGZF=   84
   support grid    NGXF=    84 NGYF=   84 NGZF=   84
   ions per type =               8
   NGX,Y,Z   is equivalent  to a cutoff of  12.70, 12.70, 12.70 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.39, 25.39, 25.39 a.u.

 SYSTEM =  eos-diamond-100                         
 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.  10.52 10.52 10.52*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=  -0.691E-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.               =      20.80       140.34
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.944993  1.785779 12.150174  0.893013
  Thomas-Fermi vector in A             =   2.072852
 
 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 :      166.38
      direct lattice vectors                 reciprocal lattice vectors
     5.500000000  0.000000000  0.000000000     0.181818182  0.000000000  0.000000000
     0.000000000  5.500000000  0.000000000     0.000000000  0.181818182  0.000000000
     0.000000000  0.000000000  5.500000000     0.000000000  0.000000000  0.181818182

  length of vectors
     5.500000000  5.500000000  5.500000000     0.181818182  0.181818182  0.181818182


 
 k-points in units of 2pi/SCALE and weight: Uniform Gamma mesh                      
   0.00000000  0.00000000  0.00000000       0.003
   0.02597403  0.00000000  0.00000000       0.017
   0.05194805  0.00000000  0.00000000       0.017
   0.07792208  0.00000000  0.00000000       0.017
   0.02597403  0.02597403  0.00000000       0.035
   0.05194805  0.02597403  0.00000000       0.070
   0.07792208  0.02597403  0.00000000       0.070
   0.05194805  0.05194805  0.00000000       0.035
   0.07792208  0.05194805  0.00000000       0.070
   0.07792208  0.07792208  0.00000000       0.035
   0.02597403  0.02597403  0.02597403       0.023
   0.05194805  0.02597403  0.02597403       0.070
   0.07792208  0.02597403  0.02597403       0.070
   0.05194805  0.05194805  0.02597403       0.070
   0.07792208  0.05194805  0.02597403       0.140
   0.07792208  0.07792208  0.02597403       0.070
   0.05194805  0.05194805  0.05194805       0.023
   0.07792208  0.05194805  0.05194805       0.070
   0.07792208  0.07792208  0.05194805       0.070
   0.07792208  0.07792208  0.07792208       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
   1.37500000  1.37500000  1.37500000
   0.00000000  2.75000000  2.75000000
   1.37500000  4.12500000  4.12500000
   2.75000000  0.00000000  2.75000000
   4.12500000  1.37500000  4.12500000
   2.75000000  2.75000000  0.00000000
   4.12500000  4.12500000  1.37500000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    4945
 k-point     2 :   0.1429 0.0000 0.0000  plane waves:    4877
 k-point     3 :   0.2857 0.0000 0.0000  plane waves:    4857
 k-point     4 :   0.4286 0.0000 0.0000  plane waves:    4881
 k-point     5 :   0.1429 0.1429 0.0000  plane waves:    4873
 k-point     6 :   0.2857 0.1429 0.0000  plane waves:    4881
 k-point     7 :   0.4286 0.1429 0.0000  plane waves:    4888
 k-point     8 :   0.2857 0.2857 0.0000  plane waves:    4889
 k-point     9 :   0.4286 0.2857 0.0000  plane waves:    4877
 k-point    10 :   0.4286 0.4286 0.0000  plane waves:    4853
 k-point    11 :   0.1429 0.1429 0.1429  plane waves:    4875
 k-point    12 :   0.2857 0.1429 0.1429  plane waves:    4883
 k-point    13 :   0.4286 0.1429 0.1429  plane waves:    4878
 k-point    14 :   0.2857 0.2857 0.1429  plane waves:    4867
 k-point    15 :   0.4286 0.2857 0.1429  plane waves:    4880
 k-point    16 :   0.4286 0.4286 0.1429  plane waves:    4873
 k-point    17 :   0.2857 0.2857 0.2857  plane waves:    4884
 k-point    18 :   0.4286 0.2857 0.2857  plane waves:    4864
 k-point    19 :   0.4286 0.4286 0.2857  plane waves:    4856
 k-point    20 :   0.4286 0.4286 0.4286  plane waves:    4836

 maximum and minimum number of plane-waves per node :      4945     4836

 maximum number of plane-waves:      4945
 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   123195. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       6962. kBytes
   fftplans                                :      20656. kBytes
   grid                                    :      31893. kBytes
   one-center                              :         24. kBytes
   wavefun                                 :      33660. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 21
  (NGX  = 84   NGY  = 84   NGZ  = 84)
  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         14411 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.322
 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      0.0453: real time      0.0454
    SETDIJ:  cpu time      0.2391: real time      0.2391
     EDDAV:  cpu time      0.7742: real time      0.7743
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0590: real time      1.0592

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.8302748E+02  (-0.1248470E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.94930351
  Ewald energy   TEWEN  =      -902.61817086
  -Hartree energ DENC   =       -46.34140055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -75.00491160
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00253705
  eigenvalues    EBANDS =       128.76718570
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        83.02747699 eV

  energy without entropy =       83.03001404  energy(sigma->0) =       83.02874551


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




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


     EDDAV:  cpu time      0.6681: real time      0.6684
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.6686: real time      0.6689

 eigenvalue-minimisations  :  1123
 total energy-change (2. order) :-0.1207187E+03  (-0.1139311E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.94930351
  Ewald energy   TEWEN  =      -902.61817086
  -Hartree energ DENC   =       -46.34140055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -75.00491160
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000047
  eigenvalues    EBANDS =         8.04592603
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -37.69124610 eV

  energy without entropy =      -37.69124563  energy(sigma->0) =      -37.69124587


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




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


     EDDAV:  cpu time      0.6750: real time      0.6751
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.6754: real time      0.6755

 eigenvalue-minimisations  :  1131
 total energy-change (2. order) :-0.6223535E+01  (-0.6153953E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.94930351
  Ewald energy   TEWEN  =      -902.61817086
  -Hartree energ DENC   =       -46.34140055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -75.00491160
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.82239033
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.91478133 eV

  energy without entropy =      -43.91478133  energy(sigma->0) =      -43.91478133


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




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


     EDDAV:  cpu time      0.6280: real time      0.6281
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      0.6284: real time      0.6285

 eigenvalue-minimisations  :  1022
 total energy-change (2. order) :-0.1037617E+00  (-0.1035074E+00)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.94930351
  Ewald energy   TEWEN  =      -902.61817086
  -Hartree energ DENC   =       -46.34140055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -75.00491160
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.71862867
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -44.01854299 eV

  energy without entropy =      -44.01854299  energy(sigma->0) =      -44.01854299


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




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


     EDDAV:  cpu time      0.6445: real time      0.6447
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0910: real time      0.0910
    MIXING:  cpu time      0.0162: real time      0.0162
    --------------------------------------------
      LOOP:  cpu time      0.7522: real time      0.7523

 eigenvalue-minimisations  :  1074
 total energy-change (2. order) :-0.2667939E-02  (-0.2666843E-02)
 number of electron      31.9999995 magnetization 
 augmentation part       -1.8752431 magnetization 

 Broyden mixing:
  rms(total) = 0.92960E+00    rms(broyden)= 0.92960E+00
  rms(prec ) = 0.12977E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.94930351
  Ewald energy   TEWEN  =      -902.61817086
  -Hartree energ DENC   =       -46.34140055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -75.00491160
  PAW double counting   =       704.99039692     -564.24414232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.71596073
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -44.02121093 eV

  energy without entropy =      -44.02121093  energy(sigma->0) =      -44.02121093


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




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


    POTLOK:  cpu time      0.0121: real time      0.0122
    SETDIJ:  cpu time      0.2340: real time      0.2340
     EDDAV:  cpu time      0.5974: real time      0.5975
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0757: real time      0.0757
    MIXING:  cpu time      0.0157: real time      0.0157
    --------------------------------------------
      LOOP:  cpu time      0.9354: real time      0.9356

 eigenvalue-minimisations  :   975
 total energy-change (2. order) : 0.4361035E+00  (-0.2377091E-01)
 number of electron      31.9999995 magnetization 
 augmentation part       -1.8545991 magnetization 

 Broyden mixing:
  rms(total) = 0.56834E+00    rms(broyden)= 0.56834E+00
  rms(prec ) = 0.78245E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5655
  2.5655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.94930351
  Ewald energy   TEWEN  =      -902.61817086
  -Hartree energ DENC   =       -52.08088608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -74.10566217
  PAW double counting   =      1457.74719138    -1317.38510583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.37646937
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.58510743 eV

  energy without entropy =      -43.58510743  energy(sigma->0) =      -43.58510743


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




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


    POTLOK:  cpu time      0.0118: real time      0.0118
    SETDIJ:  cpu time      0.2341: real time      0.2341
     EDDAV:  cpu time      0.5942: real time      0.5942
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0731: real time      0.0731
    MIXING:  cpu time      0.0159: real time      0.0159
    --------------------------------------------
      LOOP:  cpu time      0.9295: real time      0.9297

 eigenvalue-minimisations  :   958
 total energy-change (2. order) : 0.2040379E+00  (-0.5072323E-01)
 number of electron      31.9999995 magnetization 
 augmentation part       -1.8279756 magnetization 

 Broyden mixing:
  rms(total) = 0.31613E-01    rms(broyden)= 0.31613E-01
  rms(prec ) = 0.53286E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2184
  2.2184  2.2184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.94930351
  Ewald energy   TEWEN  =      -902.61817086
  -Hartree energ DENC   =       -61.75325993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.55636195
  PAW double counting   =      3267.97062573    -3128.10925927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        16.20429999
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.38106954 eV

  energy without entropy =      -43.38106954  energy(sigma->0) =      -43.38106954


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




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


    POTLOK:  cpu time      0.0104: real time      0.0105
    SETDIJ:  cpu time      0.2355: real time      0.2355
     EDDAV:  cpu time      0.6172: real time      0.6173
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0782: real time      0.0783
    MIXING:  cpu time      0.0160: real time      0.0160
    --------------------------------------------
      LOOP:  cpu time      0.9578: real time      0.9580

 eigenvalue-minimisations  :   995
 total energy-change (2. order) :-0.4540837E-02  (-0.2531039E-02)
 number of electron      31.9999995 magnetization 
 augmentation part       -1.8319782 magnetization 

 Broyden mixing:
  rms(total) = 0.12688E-01    rms(broyden)= 0.12688E-01
  rms(prec ) = 0.19599E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3091
  2.8102  2.0586  2.0586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.94930351
  Ewald energy   TEWEN  =      -902.61817086
  -Hartree energ DENC   =       -61.22191551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.59986139
  PAW double counting   =      3226.76497089    -3086.78667674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        15.59498647
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.38561037 eV

  energy without entropy =      -43.38561037  energy(sigma->0) =      -43.38561037


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




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


    POTLOK:  cpu time      0.0119: real time      0.0120
    SETDIJ:  cpu time      0.2347: real time      0.2347
     EDDAV:  cpu time      0.6326: real time      0.6326
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0740: real time      0.0740
    MIXING:  cpu time      0.0164: real time      0.0164
    --------------------------------------------
      LOOP:  cpu time      0.9700: real time      0.9701

 eigenvalue-minimisations  :  1044
 total energy-change (2. order) :-0.7944939E-03  (-0.1350633E-03)
 number of electron      31.9999995 magnetization 
 augmentation part       -1.8318976 magnetization 

 Broyden mixing:
  rms(total) = 0.11391E-01    rms(broyden)= 0.11391E-01
  rms(prec ) = 0.12902E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3633
  1.0187  3.7636  2.5699  2.1010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.94930351
  Ewald energy   TEWEN  =      -902.61817086
  -Hartree energ DENC   =       -61.49605077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.55529686
  PAW double counting   =      3239.18707840    -3099.21357598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        15.82855444
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.38640487 eV

  energy without entropy =      -43.38640487  energy(sigma->0) =      -43.38640487


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




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


    POTLOK:  cpu time      0.0107: real time      0.0108
    SETDIJ:  cpu time      0.2353: real time      0.2353
     EDDAV:  cpu time      0.5998: real time      0.5998
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0773: real time      0.0774
    MIXING:  cpu time      0.0167: real time      0.0168
    --------------------------------------------
      LOOP:  cpu time      0.9403: real time      0.9405

 eigenvalue-minimisations  :   978
 total energy-change (2. order) :-0.2186107E-03  (-0.5309574E-04)
 number of electron      31.9999995 magnetization 
 augmentation part       -1.8322122 magnetization 

 Broyden mixing:
  rms(total) = 0.42670E-02    rms(broyden)= 0.42670E-02
  rms(prec ) = 0.44995E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9070
  3.0048  2.3090  2.1856  1.0179  1.0179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.94930351
  Ewald energy   TEWEN  =      -902.61817086
  -Hartree energ DENC   =       -61.48807068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.55674604
  PAW double counting   =      3178.94476785    -3038.96097496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        15.81151446
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.38662348 eV

  energy without entropy =      -43.38662348  energy(sigma->0) =      -43.38662348


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




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


    POTLOK:  cpu time      0.0119: real time      0.0120
    SETDIJ:  cpu time      0.2387: real time      0.2387
     EDDAV:  cpu time      0.6272: real time      0.6272
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0739: real time      0.0739
    MIXING:  cpu time      0.0169: real time      0.0169
    --------------------------------------------
      LOOP:  cpu time      0.9690: real time      0.9691

 eigenvalue-minimisations  :  1034
 total energy-change (2. order) :-0.1662748E-05  (-0.1300863E-05)
 number of electron      31.9999995 magnetization 
 augmentation part       -1.8322321 magnetization 

 Broyden mixing:
  rms(total) = 0.36793E-03    rms(broyden)= 0.36793E-03
  rms(prec ) = 0.52548E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1309
  3.1144  3.1144  2.7277  2.0207  0.9980  0.8101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.94930351
  Ewald energy   TEWEN  =      -902.61817086
  -Hartree energ DENC   =       -61.50021864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.55463897
  PAW double counting   =      3193.55045939    -3053.56781673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        15.82270392
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.38662514 eV

  energy without entropy =      -43.38662514  energy(sigma->0) =      -43.38662514


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




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


    POTLOK:  cpu time      0.0107: real time      0.0107
    SETDIJ:  cpu time      0.2364: real time      0.2365
     EDDAV:  cpu time      0.5222: real time      0.5222
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0733: real time      0.0733
    MIXING:  cpu time      0.0165: real time      0.0165
    --------------------------------------------
      LOOP:  cpu time      0.8595: real time      0.8596

 eigenvalue-minimisations  :   789
 total energy-change (2. order) :-0.2695061E-05  (-0.2834273E-06)
 number of electron      31.9999995 magnetization 
 augmentation part       -1.8321634 magnetization 

 Broyden mixing:
  rms(total) = 0.41124E-03    rms(broyden)= 0.41124E-03
  rms(prec ) = 0.61027E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8980
  3.2763  2.7276  2.5265  2.1333  0.9785  0.8583  0.7852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.94930351
  Ewald energy   TEWEN  =      -902.61817086
  -Hartree energ DENC   =       -61.51410103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.55370606
  PAW double counting   =      3196.36652916    -3056.38468303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        15.83644723
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.38662784 eV

  energy without entropy =      -43.38662784  energy(sigma->0) =      -43.38662784


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




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


    POTLOK:  cpu time      0.0106: real time      0.0106
    SETDIJ:  cpu time      0.2352: real time      0.2353
     EDDAV:  cpu time      0.4768: real time      0.4768
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0748: real time      0.0748
    MIXING:  cpu time      0.0167: real time      0.0167
    --------------------------------------------
      LOOP:  cpu time      0.8144: real time      0.8146

 eigenvalue-minimisations  :   680
 total energy-change (2. order) : 0.1338995E-05  (-0.6746908E-07)
 number of electron      31.9999995 magnetization 
 augmentation part       -1.8321893 magnetization 

 Broyden mixing:
  rms(total) = 0.48292E-04    rms(broyden)= 0.48292E-04
  rms(prec ) = 0.54370E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6669
  3.2774  2.7283  2.5273  2.1341  0.9786  0.8548  0.7812  0.0539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.94930351
  Ewald energy   TEWEN  =      -902.61817086
  -Hartree energ DENC   =       -61.50629482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.55470655
  PAW double counting   =      3194.56776511    -3054.58511706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        15.82884093
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.38662650 eV

  energy without entropy =      -43.38662650  energy(sigma->0) =      -43.38662650


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




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0105: real time      0.0106
    SETDIJ:  cpu time      0.2365: real time      0.2365
     EDDAV:  cpu time      0.4649: real time      0.4649
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      0.7123: real time      0.7124

 eigenvalue-minimisations  :   655
 total energy-change (2. order) : 0.4851074E-07  (-0.5112144E-08)
 number of electron      31.9999995 magnetization 
 augmentation part       -1.8321893 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.94930351
  Ewald energy   TEWEN  =      -902.61817086
  -Hartree energ DENC   =       -61.50609978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -72.55471565
  PAW double counting   =      3194.70045155    -3054.71776503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        15.82861657
  atomic energy  EATOM  =       824.53175324
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -43.38662645 eV

  energy without entropy =      -43.38662645  energy(sigma->0) =      -43.38662645


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.6719       2 -83.6719       3 -83.6719       4 -83.6719       5 -83.6719
       6 -83.6719       7 -83.6719       8 -83.6719
 
 
 
 E-fermi :   5.6603     XC(G=0):  -9.2608     alpha+bet :-11.5327

 val. band max:        5.4473445665   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.0893195646   @ k =   0.1429   0.0000   0.0000
 fundamental gap:      0.6419749981
 Fermi energy:         5.6603220311

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2526      2.00000
      2      -2.2454      2.00000
      3      -2.2454      2.00000
      4      -2.2454      2.00000
      5      -2.2454      2.00000
      6      -2.2454      2.00000
      7      -2.2454      2.00000
      8       2.6976      2.00000
      9       2.6976      2.00000
     10       2.6976      2.00000
     11       2.6976      2.00000
     12       2.6976      2.00000
     13       2.6976      2.00000
     14       5.4473      2.00000
     15       5.4473      2.00000
     16       5.4473      2.00000
     17       6.2312      0.00000
     18       6.2312      0.00000
     19       6.2312      0.00000
     20       6.2312      0.00000
     21       6.2312      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1662      2.00000
      2      -3.2583      2.00000
      3      -2.2195      2.00000
      4      -2.2195      2.00000
      5      -2.2195      2.00000
      6      -2.2195      2.00000
      7      -1.1295      2.00000
      8       2.4764      2.00000
      9       2.4764      2.00000
     10       2.4764      2.00000
     11       2.4764      2.00000
     12       2.7757      2.00000
     13       2.7757      2.00000
     14       4.8889      2.00000
     15       5.1319      2.00000
     16       5.1319      2.00000
     17       6.0893      0.00000
     18       6.6072      0.00000
     19       6.6740      0.00000
     20       6.6740      0.00000
     21       6.6740      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9079      2.00000
      2      -4.1458      2.00000
      3      -2.1584      2.00000
      4      -2.1584      2.00000
      5      -2.1584      2.00000
      6      -2.1584      2.00000
      7       0.0619      2.00000
      8       2.0694      2.00000
      9       2.0694      2.00000
     10       2.0694      2.00000
     11       2.0694      2.00000
     12       3.0082      2.00000
     13       3.0082      2.00000
     14       3.7816      2.00000
     15       4.5158      2.00000
     16       4.5158      2.00000
     17       6.1619      0.00000
     18       7.2292      0.00000
     19       7.3383      0.00000
     20       7.7552      0.00000
     21       7.7552      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4810      2.00000
      2      -4.8907      2.00000
      3      -2.1060      2.00000
      4      -2.1060      2.00000
      5      -2.1060      2.00000
      6      -2.1060      2.00000
      7       1.2987      2.00000
      8       1.7947      2.00000
      9       1.7947      2.00000
     10       1.7947      2.00000
     11       1.7947      2.00000
     12       2.5510      2.00000
     13       3.3886      2.00000
     14       3.3886      2.00000
     15       3.9024      2.00000
     16       3.9024      2.00000
     17       6.4236      0.00000
     18       6.8375      0.00000
     19       8.0865      0.00000
     20       9.0838      0.00000
     21       9.1602      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1      -6.0803      2.00000
      2      -3.2073      2.00000
      3      -3.2073      2.00000
      4      -2.3459      2.00000
      5      -2.0569      2.00000
      6      -1.1466      2.00000
      7      -1.1466      2.00000
      8       1.9276      2.00000
      9       2.5048      2.00000
     10       2.5048      2.00000
     11       2.6289      2.00000
     12       2.6289      2.00000
     13       2.8348      2.00000
     14       4.1651      2.00000
     15       4.8140      2.00000
     16       5.3634      2.00000
     17       6.3888      0.00000
     18       6.5577      0.00000
     19       6.5577      0.00000
     20       7.0140      0.00000
     21       7.0140      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1      -5.8239      2.00000
      2      -4.0798      2.00000
      3      -3.0645      2.00000
      4      -2.4766      2.00000
      5      -1.8435      2.00000
      6      -1.2171      2.00000
      7      -0.0284      2.00000
      8       1.5120      2.00000
      9       1.9895      2.00000
     10       2.3891      2.00000
     11       2.7060      2.00000
     12       2.7505      2.00000
     13       2.9685      2.00000
     14       3.1965      2.00000
     15       4.1923      2.00000
     16       4.9214      2.00000
     17       6.6445      0.00000
     18       6.9797      0.00000
     19       7.5917      0.00000
     20       7.6700      0.00000
     21       7.7930      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1      -5.4003      2.00000
      2      -4.8156      2.00000
      3      -2.8618      2.00000
      4      -2.6501      2.00000
      5      -1.5984      2.00000
      6      -1.3715      2.00000
      7       1.0891      2.00000
      8       1.3820      2.00000
      9       1.5636      2.00000
     10       2.1685      2.00000
     11       2.3163      2.00000
     12       2.4762      2.00000
     13       3.0693      2.00000
     14       3.4953      2.00000
     15       3.5769      2.00000
     16       4.1828      2.00000
     17       6.9088      0.00000
     18       7.3133      0.00000
     19       8.1866      0.00000
     20       8.3972      0.00000
     21       9.1021      0.00000

 k-point     8 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1      -5.5731      2.00000
      2      -3.8878      2.00000
      3      -3.8878      2.00000
      4      -2.8330      2.00000
      5      -1.4936      2.00000
      6      -0.2907      2.00000
      7      -0.2907      2.00000
      8       1.2371      2.00000
      9       2.1255      2.00000
     10       2.1255      2.00000
     11       2.3323      2.00000
     12       2.9569      2.00000
     13       2.9569      2.00000
     14       3.2302      2.00000
     15       3.5619      2.00000
     16       5.0582      2.00000
     17       6.8430      0.00000
     18       7.7670      0.00000
     19       7.7670      0.00000
     20       8.3757      0.00000
     21       8.5482      0.00000

 k-point     9 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1      -5.1603      2.00000
      2      -4.5938      2.00000
      3      -3.5890      2.00000
      4      -3.2199      2.00000
      5      -1.0959      2.00000
      6      -0.6741      2.00000
      7       0.5967      2.00000
      8       1.2812      2.00000
      9       1.4619      2.00000
     10       1.6037      2.00000
     11       2.4532      2.00000
     12       2.9463      2.00000
     13       3.0798      2.00000
     14       3.2620      2.00000
     15       3.7245      2.00000
     16       4.5359      2.00000
     17       7.5511      0.00000
     18       8.0200      0.00000
     19       8.3889      0.00000
     20       8.7199      0.00000
     21       8.8332      0.00000

 k-point    10 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1      -4.7680      2.00000
      2      -4.2366      2.00000
      3      -4.2366      2.00000
      4      -3.7662      2.00000
      5      -0.5622      2.00000
      6       0.0129      2.00000
      7       0.0129      2.00000
      8       0.7231      2.00000
      9       1.4636      2.00000
     10       1.8762      2.00000
     11       1.8762      2.00000
     12       2.3411      2.00000
     13       3.8263      2.00000
     14       3.9171      2.00000
     15       3.9171      2.00000
     16       4.4996      2.00000
     17       7.5162      0.00000
     18       8.1714      0.00000
     19       8.2573      0.00000
     20       8.2573      0.00000
     21       9.4131      0.00000

 k-point    11 :       0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1      -5.9951      2.00000
      2      -3.1690      2.00000
      3      -3.1690      2.00000
      4      -3.1690      2.00000
      5      -1.1735      2.00000
      6      -1.1735      2.00000
      7      -1.1735      2.00000
      8       2.0567      2.00000
      9       2.0567      2.00000
     10       2.0567      2.00000
     11       2.9106      2.00000
     12       2.9106      2.00000
     13       2.9106      2.00000
     14       3.5340      2.00000
     15       5.1038      2.00000
     16       5.1038      2.00000
     17       6.4705      0.00000
     18       6.4705      0.00000
     19       6.4705      0.00000
     20       7.7445      0.00000
     21       7.7562      0.00000

 k-point    12 :       0.2857    0.1429    0.1429
  band No.  band energies     occupation 
      1      -5.7407      2.00000
      2      -4.0190      2.00000
      3      -3.0741      2.00000
      4      -3.0741      2.00000
      5      -1.2524      2.00000
      6      -1.2524      2.00000
      7      -0.1575      2.00000
      8       1.6865      2.00000
      9       1.6865      2.00000
     10       2.4485      2.00000
     11       2.6336      2.00000
     12       2.8516      2.00000
     13       2.8516      2.00000
     14       3.1356      2.00000
     15       4.5590      2.00000
     16       4.7611      2.00000
     17       6.7070      0.00000
     18       7.0706      0.00000
     19       7.0706      0.00000
     20       7.8537      0.00000
     21       8.1628      0.00000

 k-point    13 :       0.4286    0.1429    0.1429
  band No.  band energies     occupation 
      1      -5.3210      2.00000
      2      -4.7431      2.00000
      3      -2.9866      2.00000
      4      -2.9866      2.00000
      5      -1.3375      2.00000
      6      -1.3375      2.00000
      7       0.8134      2.00000
      8       1.5328      2.00000
      9       1.5328      2.00000
     10       1.7309      2.00000
     11       2.6650      2.00000
     12       2.6650      2.00000
     13       3.0975      2.00000
     14       3.5015      2.00000
     15       3.9333      2.00000
     16       3.9898      2.00000
     17       7.0737      0.00000
     18       7.5205      0.00000
     19       8.2678      0.00000
     20       8.2678      0.00000
     21       8.8411      0.00000

 k-point    14 :       0.2857    0.2857    0.1429
  band No.  band energies     occupation 
      1      -5.4929      2.00000
      2      -3.8459      2.00000
      3      -3.8459      2.00000
      4      -3.1421      2.00000
      5      -1.2866      2.00000
      6      -0.4889      2.00000
      7      -0.4889      2.00000
      8       1.5309      2.00000
      9       1.7933      2.00000
     10       2.1665      2.00000
     11       2.1665      2.00000
     12       3.1692      2.00000
     13       3.1692      2.00000
     14       3.2972      2.00000
     15       4.0886      2.00000
     16       4.9299      2.00000
     17       6.9418      0.00000
     18       7.3311      0.00000
     19       7.3311      0.00000
     20       7.7794      0.00000
     21       8.7617      0.00000

 k-point    15 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1      -5.0859      2.00000
      2      -4.5303      2.00000
      3      -3.5929      2.00000
      4      -3.3271      2.00000
      5      -1.1745      2.00000
      6      -0.8779      2.00000
      7       0.2428      2.00000
      8       0.9901      2.00000
      9       1.6343      2.00000
     10       1.8891      2.00000
     11       2.8034      2.00000
     12       3.2133      2.00000
     13       3.3435      2.00000
     14       3.4541      2.00000
     15       3.7323      2.00000
     16       4.4517      2.00000
     17       7.6328      0.00000
     18       7.7119      0.00000
     19       8.0009      0.00000
     20       8.4962      0.00000
     21       8.7617      0.00000

 k-point    16 :       0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1      -4.7039      2.00000
      2      -4.1937      2.00000
      3      -4.1937      2.00000
      4      -3.7690      2.00000
      5      -0.8364      2.00000
      6      -0.3458      2.00000
      7      -0.3458      2.00000
      8       0.2772      2.00000
      9       1.9239      2.00000
     10       2.3452      2.00000
     11       2.3452      2.00000
     12       2.8789      2.00000
     13       3.8702      2.00000
     14       3.9490      2.00000
     15       3.9490      2.00000
     16       4.4860      2.00000
     17       7.5732      0.00000
     18       8.0045      0.00000
     19       8.2258      0.00000
     20       8.2258      0.00000
     21       8.8892      0.00000

 k-point    17 :       0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1      -5.2547      2.00000
      2      -3.7420      2.00000
      3      -3.7420      2.00000
      4      -3.7420      2.00000
      5      -0.8828      2.00000
      6      -0.8828      2.00000
      7      -0.8828      2.00000
      8       0.9825      2.00000
      9       2.2861      2.00000
     10       2.2861      2.00000
     11       2.2861      2.00000
     12       3.4936      2.00000
     13       3.4936      2.00000
     14       3.4936      2.00000
     15       4.6025      2.00000
     16       4.6025      2.00000
     17       7.2190      0.00000
     18       7.2190      0.00000
     19       7.2190      0.00000
     20       7.2220      0.00000
     21       8.9618      0.00000

 k-point    18 :       0.4286    0.2857    0.2857
  band No.  band energies     occupation 
      1      -4.8673      2.00000
      2      -4.3497      2.00000
      3      -3.6456      2.00000
      4      -3.6456      2.00000
      5      -1.1720      2.00000
      6      -1.1720      2.00000
      7      -0.3784      2.00000
      8       0.2431      2.00000
      9       2.4108      2.00000
     10       2.4108      2.00000
     11       3.2624      2.00000
     12       3.5955      2.00000
     13       3.5955      2.00000
     14       3.8035      2.00000
     15       4.1936      2.00000
     16       4.2017      2.00000
     17       7.4882      0.00000
     18       7.5676      0.00000
     19       7.8357      0.00000
     20       7.8357      0.00000
     21       8.7198      0.00000

 k-point    19 :       0.4286    0.4286    0.2857
  band No.  band energies     occupation 
      1      -4.5216      2.00000
      2      -4.0873      2.00000
      3      -4.0873      2.00000
      4      -3.8185      2.00000
      5      -1.2057      2.00000
      6      -0.9103      2.00000
      7      -0.9103      2.00000
      8      -0.4189      2.00000
      9       2.8646      2.00000
     10       3.2029      2.00000
     11       3.2029      2.00000
     12       3.7863      2.00000
     13       3.9914      2.00000
     14       4.0315      2.00000
     15       4.0315      2.00000
     16       4.4326      2.00000
     17       7.3820      0.00000
     18       7.6414      0.00000
     19       7.7949      0.00000
     20       7.7949      0.00000
     21       8.6544      0.00000

 k-point    20 :       0.4286    0.4286    0.4286
  band No.  band energies     occupation 
      1      -4.2572      2.00000
      2      -3.9885      2.00000
      3      -3.9885      2.00000
      4      -3.9885      2.00000
      5      -1.2737      2.00000
      6      -1.2737      2.00000
      7      -1.2737      2.00000
      8      -0.9802      2.00000
      9       3.8397      2.00000
     10       3.8397      2.00000
     11       3.8397      2.00000
     12       4.1579      2.00000
     13       4.1579      2.00000
     14       4.1579      2.00000
     15       4.3199      2.00000
     16       4.3199      2.00000
     17       6.8962      0.00000
     18       7.2771      0.00000
     19       7.2771      0.00000
     20       7.2771      0.00000
     21       8.7238      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
 18.456  25.750   0.000   0.000  -0.000   0.000   0.000  -0.000
 25.750  35.931   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   4.183   0.000  -0.000   7.794   0.000  -0.000
  0.000   0.000   0.000   4.183  -0.000   0.000   7.794  -0.000
 -0.000  -0.000  -0.000  -0.000   4.183  -0.000  -0.000   7.794
  0.000   0.000   7.794   0.000  -0.000  14.535   0.000  -0.000
  0.000   0.000   0.000   7.794  -0.000   0.000  14.535  -0.000
 -0.000  -0.000  -0.000  -0.000   7.794  -0.000  -0.000  14.535
 total augmentation occupancy for first ion, spin component:            1
  5.382  -1.984  -0.000   0.000   0.000   0.000   0.000   0.000
 -1.984   0.849   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   2.840  -0.000   0.000  -0.630  -0.000  -0.000
  0.000  -0.000  -0.000   2.840   0.000  -0.000  -0.630   0.000
  0.000  -0.000   0.000  -0.000   2.840  -0.000   0.000  -0.630
  0.000   0.000  -0.630  -0.000  -0.000   0.148  -0.000  -0.000
 -0.000  -0.000   0.000  -0.630  -0.000  -0.000   0.148   0.000
  0.000  -0.000   0.000   0.000  -0.630   0.000   0.000   0.148


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


    CHARGE:  cpu time      0.0907: real time      0.0907
    FORLOC:  cpu time      0.0029: real time      0.0029
    FORNL :  cpu time      0.2404: real time      0.2404
    STRESS:  cpu time      0.7302: real time      0.7303
    FORCOR:  cpu time      0.0118: real time      0.0118
    FORHAR:  cpu time      0.0025: real time      0.0025
    MIXING:  cpu time      0.0176: real time      0.0176
    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    12.94930    12.94930    12.94930
  Ewald    -300.87324  -300.87324  -300.87324    -0.00000    -0.00000    -0.00000
  Hartree    20.50195    20.50195    20.50195     0.00000    -0.00000    -0.00000
  E(xc)    -100.59472  -100.59472  -100.59472     0.00000    -0.00000    -0.00000
  Local    -118.99099  -118.99099  -118.99099     0.00000     0.00000    -0.00000
  n-local   308.49041   311.81371   305.54293    -2.95762    -2.11803    -1.52035
  augment   -46.58978   -46.58978   -46.58978     0.00000     0.00000     0.00000
  Kinetic   216.58677   227.82655   225.95441    -3.85501    -4.82389    -2.62601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.52588    -1.52588    -1.52588     0.00000    -0.00000     0.00000
  in kB     -14.69406   -14.69406   -14.69406     0.00000    -0.00000     0.00000
  external pressure =      -14.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      166.38
      direct lattice vectors                 reciprocal lattice vectors
     5.500000000  0.000000000  0.000000000     0.181818182  0.000000000  0.000000000
     0.000000000  5.500000000  0.000000000     0.000000000  0.181818182  0.000000000
     0.000000000  0.000000000  5.500000000     0.000000000  0.000000000  0.181818182

  length of vectors
     5.500000000  5.500000000  5.500000000     0.181818182  0.181818182  0.181818182


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.110E-13 0.355E-14 -.102E-13   -.188E-13 -.841E-14 -.444E-15   -.173E-17 -.173E-17 -.191E-16   0.362E-14 0.364E-15 0.607E-14
   0.140E-15 0.896E-13 -.190E-12   -.811E-14 -.576E-15 -.440E-15   0.197E-16 -.217E-17 0.113E-16   0.138E-14 0.108E-14 -.160E-14
   -.116E-13 -.170E-13 -.227E-13   -.819E-14 -.487E-14 0.444E-15   -.204E-16 0.147E-16 -.191E-16   0.380E-14 0.349E-14 0.102E-14
   -.857E-15 0.553E-13 -.210E-12   0.314E-14 0.310E-14 0.449E-15   0.448E-16 0.213E-16 -.867E-17   0.146E-14 0.113E-14 0.866E-14
   -.234E-13 0.225E-14 0.549E-13   -.487E-14 -.310E-14 0.444E-15   -.153E-16 0.173E-17 -.156E-16   0.164E-14 0.494E-15 0.103E-14
   -.182E-13 -.485E-12 -.611E-13   0.574E-14 0.529E-14 0.449E-15   -.423E-17 -.434E-18 0.182E-16   0.108E-14 0.945E-15 0.849E-14
   -.226E-13 -.236E-12 0.252E-12   0.576E-14 0.444E-15 -.444E-15   -.413E-16 -.173E-16 0.520E-17   0.148E-14 0.370E-14 0.604E-14
   -.125E-13 0.116E-12 -.598E-12   0.164E-13 0.843E-14 -.516E-15   0.101E-16 -.737E-17 0.173E-16   0.106E-14 0.134E-14 -.179E-14
 -----------------------------------------------------------------------------------------------
   -.100E-12 -.471E-12 -.785E-12   -.891E-14 0.294E-15 -.586E-16   -.835E-17 0.867E-17 -.104E-16   0.155E-13 0.126E-13 0.279E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.000000
      1.37500      1.37500      1.37500         0.000000     -0.000000     -0.000000
      0.00000      2.75000      2.75000        -0.000000      0.000000      0.000000
      1.37500      4.12500      4.12500        -0.000000     -0.000000     -0.000000
      2.75000      0.00000      2.75000        -0.000000      0.000000      0.000000
      4.12500      1.37500      4.12500        -0.000000     -0.000000     -0.000000
      2.75000      2.75000      0.00000        -0.000000      0.000000      0.000000
      4.12500      4.12500      1.37500         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  =       -43.38662645 eV

  energy  without entropy=      -43.38662645  energy(sigma->0) =      -43.38662645
 


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


    POTLOK:  cpu time      0.2510: real time      0.2510


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


     LOOP+:  cpu time     13.4909: real time     13.4944
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   123195. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       6962. kBytes
   fftplans                                :      20656. kBytes
   grid                                    :      31893. kBytes
   one-center                              :         24. kBytes
   wavefun                                 :      33660. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       15.042
                            User time (sec):       13.951
                          System time (sec):        1.091
                         Elapsed time (sec):       15.089
  
                   Maximum memory used (kb):     1599272.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       368978
                          Major page faults:            0
                 Voluntary context switches:         1607
