 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.30  23:19:46
 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 = kmesh-4
   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
   NPAR = 1

 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 2.37   2 2.37   2 2.37   2 2.37
   2  0.250  0.250  0.250-   1 2.37   1 2.37   1 2.37   1 2.37
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


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

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


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

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      40.8927

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674

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

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

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

 
 
 KPOINTS: Convergence tutorial fixed structure    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    4    4    4

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.045712815  0.045712815  0.045712815     0.250000000  0.000000000  0.000000000
     0.045712815 -0.045712815  0.045712815     0.000000000  0.250000000 -0.000000000
     0.045712815  0.045712815 -0.045712815    -0.000000000 -0.000000000  0.250000000

  Length of vectors
     0.079176919  0.079176919  0.079176919

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      8.000000
  0.500000  0.000000  0.000000      4.000000
  0.250000  0.250000  0.000000      6.000000
  0.500000  0.250000  0.000000     24.000000
 -0.250000  0.250000  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
 -0.250000  0.500000  0.250000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.045713  0.045713  0.045713      8.000000
 -0.091426  0.091426  0.091426      4.000000
  0.000000  0.000000  0.091426      6.000000
 -0.045713  0.045713  0.137138     24.000000
  0.091426 -0.091426  0.000000     12.000000
  0.000000  0.000000  0.182851      3.000000
  0.182851 -0.091426  0.000000      6.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  27000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  22273
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   60
   support grid    NGXF=    60 NGYF=   60 NGZF=   60
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.90, 12.90, 12.90 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.79, 25.79, 25.79 a.u.

 SYSTEM =  kmesh-4                                 
 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.   7.39  7.39  7.39*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=  -0.342E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.45       137.98
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.950363  1.795925 12.288640  0.903190
  Thomas-Fermi vector in A             =   2.078733
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands             4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 
 k-points in units of 2pi/SCALE and weight: Convergence tutorial fixed structure    
   0.00000000  0.00000000  0.00000000       0.016
  -0.04571282  0.04571282  0.04571282       0.125
  -0.09142563  0.09142563  0.09142563       0.063
   0.00000000  0.00000000  0.09142563       0.094
  -0.04571282  0.04571282  0.13713845       0.375
   0.09142563 -0.09142563  0.00000000       0.188
   0.00000000  0.00000000  0.18285126       0.047
   0.18285126 -0.09142563  0.00000000       0.094
 
 k-points in reciprocal lattice and weights: Convergence tutorial fixed structure    
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.063
   0.25000000  0.25000000  0.00000000       0.094
   0.50000000  0.25000000  0.00000000       0.375
  -0.25000000  0.25000000  0.00000000       0.188
   0.50000000  0.50000000  0.00000000       0.047
  -0.25000000  0.50000000  0.25000000       0.094
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.36723148  1.36723148  1.36723148
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1243
 k-point     2 :   0.2500 0.0000 0.0000  plane waves:    1203
 k-point     3 :   0.5000 0.0000 0.0000  plane waves:    1194
 k-point     4 :   0.2500 0.2500 0.0000  plane waves:    1198
 k-point     5 :   0.5000 0.2500 0.0000  plane waves:    1197
 k-point     6 :  -0.2500 0.2500 0.0000  plane waves:    1195
 k-point     7 :   0.5000 0.5000 0.0000  plane waves:    1186
 k-point     8 :  -0.2500 0.5000 0.2500  plane waves:    1216

 maximum and minimum number of plane-waves per node :      1243     1186

 maximum number of plane-waves:      1243
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    51259. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        676. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       1289. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 60   NGY  = 60   NGZ  = 60)
  gives a total of   3375 points

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


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


 Maximum index for augmentation-charges         21457 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.514
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0020: real time      0.0020


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




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


    POTLOK:  cpu time      0.0477: real time      0.0486
    SETDIJ:  cpu time      0.0704: real time      0.0703
     EDDAV:  cpu time      0.3357: real time      0.3492
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.4540: real time      0.4683

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.8435328E+01  (-0.3271168E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        20.77033596
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         8.43532814 eV

  energy without entropy =        8.43532814  energy(sigma->0) =        8.43532814


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




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


     EDDAV:  cpu time      0.1068: real time      0.1068
       DOS:  cpu time      0.0001: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1070: real time      0.1069

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1905395E+02  (-0.1873401E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000832
  eigenvalues    EBANDS =         1.71639351
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61862263 eV

  energy without entropy =      -10.61861431  energy(sigma->0) =      -10.61861847


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




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


     EDDAV:  cpu time      0.0895: real time      0.0894
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0896: real time      0.0895

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2347203E+00  (-0.2346935E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.48166485
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85334297 eV

  energy without entropy =      -10.85334297  energy(sigma->0) =      -10.85334297


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




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


     EDDAV:  cpu time      0.1122: real time      0.1121
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1123: real time      0.1122

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1437846E-02  (-0.1437846E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.48022700
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85478081 eV

  energy without entropy =      -10.85478081  energy(sigma->0) =      -10.85478081


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




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


     EDDAV:  cpu time      0.0780: real time      0.0779
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0228: real time      0.0228
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      0.1066: real time      0.1065

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.8536807E-06  (-0.8532305E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4654932 magnetization 

 Broyden mixing:
  rms(total) = 0.48404E+00    rms(broyden)= 0.48404E+00
  rms(prec ) = 0.97256E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.48022615
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85478167 eV

  energy without entropy =      -10.85478167  energy(sigma->0) =      -10.85478167


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




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


    POTLOK:  cpu time      0.0062: real time      0.0062
    SETDIJ:  cpu time      0.0675: real time      0.0673
     EDDAV:  cpu time      0.0798: real time      0.0797
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0161: real time      0.0161
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      0.1752: real time      0.1750

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.1312185E+00  (-0.8343127E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4593120 magnetization 

 Broyden mixing:
  rms(total) = 0.29684E+00    rms(broyden)= 0.29684E+00
  rms(prec ) = 0.58128E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5751
  2.5751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -12.89158639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.44350568
  PAW double counting   =       372.70615913     -337.62627874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.04257655
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.72356321 eV

  energy without entropy =      -10.72356321  energy(sigma->0) =      -10.72356321


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0656: real time      0.0656
     EDDAV:  cpu time      0.0826: real time      0.0826
       DOS:  cpu time      0.0002: real time      0.0001
    CHARGE:  cpu time      0.0174: real time      0.0174
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      0.1774: real time      0.1772

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.6022626E-01  (-0.1642955E-01)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4516685 magnetization 

 Broyden mixing:
  rms(total) = 0.18753E-01    rms(broyden)= 0.18753E-01
  rms(prec ) = 0.42882E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0887
  1.8178  2.3596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.50719784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.03061957
  PAW double counting   =       845.01244802     -810.07085997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.44382050
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66333695 eV

  energy without entropy =      -10.66333695  energy(sigma->0) =      -10.66333695


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0650: real time      0.0649
     EDDAV:  cpu time      0.0797: real time      0.0796
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0170: real time      0.0170
    MIXING:  cpu time      0.0061: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      0.1738: real time      0.1736

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.1575292E-02  (-0.4437343E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4526897 magnetization 

 Broyden mixing:
  rms(total) = 0.70585E-02    rms(broyden)= 0.70585E-02
  rms(prec ) = 0.13762E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2050
  2.7716  1.9216  1.9216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.43852304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.03095369
  PAW double counting   =       851.69677439     -816.72669215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.34541033
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66491224 eV

  energy without entropy =      -10.66491224  energy(sigma->0) =      -10.66491224


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




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


    POTLOK:  cpu time      0.0061: real time      0.0061
    SETDIJ:  cpu time      0.0667: real time      0.0667
     EDDAV:  cpu time      0.0864: real time      0.0862
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0164: real time      0.0164
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      0.1815: real time      0.1813

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2727482E-03  (-0.2675026E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4528093 magnetization 

 Broyden mixing:
  rms(total) = 0.57491E-02    rms(broyden)= 0.57491E-02
  rms(prec ) = 0.67752E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1900
  0.9650  2.9968  2.3992  2.3992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.48823206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.02189444
  PAW double counting   =       853.31680991     -818.34411458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.38317425
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66518499 eV

  energy without entropy =      -10.66518499  energy(sigma->0) =      -10.66518499


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




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


    POTLOK:  cpu time      0.0059: real time      0.0059
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.0733: real time      0.0732
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.0177: real time      0.0176
    MIXING:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      0.1683: real time      0.1681

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.3472494E-04  (-0.4690611E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4527841 magnetization 

 Broyden mixing:
  rms(total) = 0.10692E-02    rms(broyden)= 0.10692E-02
  rms(prec ) = 0.11384E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8936
  2.9748  2.4146  2.2039  0.9373  0.9373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.49928883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.02132205
  PAW double counting   =       841.32636247     -806.35382229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.39377907
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66521972 eV

  energy without entropy =      -10.66521972  energy(sigma->0) =      -10.66521972


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




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


    POTLOK:  cpu time      0.0060: real time      0.0060
    SETDIJ:  cpu time      0.0673: real time      0.0672
     EDDAV:  cpu time      0.0931: real time      0.0930
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1666: real time      0.1663

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.5279641E-06  (-0.6378457E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4527841 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.49725618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.02150586
  PAW double counting   =       842.55777575     -807.58486592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.39156110
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.66521919 eV

  energy without entropy =      -10.66521919  energy(sigma->0) =      -10.66521919


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4167       2 -83.4167
 
 
 
 E-fermi :   5.9124     XC(G=0):  -9.3002     alpha+bet :-11.7304

 val. band max:        5.6584254517   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.3933274638   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.7349020122
 Fermi energy:         5.9124433160

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1637      2.00000
      2       5.6584      2.00000
      3       5.6584      2.00000
      4       5.6584      2.00000
      5       8.1974      0.00000
      6       8.1974      0.00000
      7       8.1974      0.00000
      8       8.7945      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3783      2.00000
      2       1.7662      2.00000
      3       4.9099      2.00000
      4       4.9099      2.00000
      5       7.6095      0.00000
      6       9.1320      0.00000
      7       9.1320      0.00000
      8      12.4097      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8823      2.00000
      2      -1.2195      2.00000
      3       4.4759      2.00000
      4       4.4759      2.00000
      5       7.1181      0.00000
      6       8.9876      0.00000
      7       8.9876      0.00000
      8      13.3475      0.00000

 k-point     4 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1005      2.00000
      2       2.1391      2.00000
      3       3.8022      2.00000
      4       3.8022      2.00000
      5       6.7944      0.00000
      6       8.7769      0.00000
      7      11.3387      0.00000
      8      11.3387      0.00000

 k-point     5 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4974      2.00000
      2      -0.6701      2.00000
      3       2.1855      2.00000
      4       3.4910      2.00000
      5       7.1841      0.00000
      6      10.0778      0.00000
      7      11.2976      0.00000
      8      11.5200      0.00000

 k-point     6 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1580      2.00000
      2       0.2151      2.00000
      3       1.9776      2.00000
      4       4.3511      2.00000
      5       8.0808      0.00000
      6      10.3903      0.00000
      7      10.7384      0.00000
      8      11.6901      0.00000

 k-point     7 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.0923      2.00000
      2      -2.0923      2.00000
      3       2.8552      2.00000
      4       2.8552      2.00000
      5       6.3933      0.00000
      6       6.3933      0.00000
      7      15.5861      0.00000
      8      15.5861      0.00000

 k-point     8 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.9368      2.00000
      2      -1.9368      2.00000
      3       1.8848      2.00000
      4       1.8848      2.00000
      5       9.9180      0.00000
      6       9.9180      0.00000
      7      10.5758      0.00000
      8      10.5758      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
 18.431  25.715  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.715  35.882  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.180  -0.000  -0.000   7.790  -0.000  -0.000
 -0.000  -0.000  -0.000   4.180  -0.000  -0.000   7.790  -0.000
 -0.000  -0.000  -0.000  -0.000   4.180  -0.000  -0.000   7.790
 -0.000  -0.000   7.790  -0.000  -0.000  14.527  -0.000  -0.000
 -0.000  -0.000  -0.000   7.790  -0.000  -0.000  14.527  -0.000
 -0.000  -0.000  -0.000  -0.000   7.790  -0.000  -0.000  14.527
 total augmentation occupancy for first ion, spin component:            1
  5.562  -2.075  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -2.075   0.869   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   2.938  -0.000   0.000  -0.654   0.000  -0.000
 -0.000  -0.000  -0.000   2.938  -0.000   0.000  -0.654  -0.000
 -0.000  -0.000   0.000   0.000   2.938  -0.000   0.000  -0.654
 -0.000   0.000  -0.654   0.000  -0.000   0.155  -0.000   0.000
 -0.000   0.000   0.000  -0.654   0.000  -0.000   0.155   0.000
 -0.000   0.000  -0.000  -0.000  -0.654   0.000   0.000   0.155


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


    CHARGE:  cpu time      0.0203: real time      0.0203
    FORLOC:  cpu time      0.0020: real time      0.0020
    FORNL :  cpu time      0.0398: real time      0.0397
    STRESS:  cpu time      0.1293: real time      0.1293
    FORCOR:  cpu time      0.0058: real time      0.0058
    FORHAR:  cpu time      0.0013: real time      0.0013
    MIXING:  cpu time      0.0060: real time      0.0060
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.64560   -75.64560   -75.64560     0.00000     0.00000    -0.00000
  Hartree     5.16602     5.16602     5.16602     0.00000     0.00000     0.00000
  E(xc)     -25.29796   -25.29796   -25.29796     0.00000     0.00000     0.00000
  Local     -29.68269   -29.68269   -29.68269     0.00000     0.00000     0.00000
  n-local    78.88746    79.19170    73.31365     2.77379    -0.93970     0.93970
  augment   -11.50864   -11.50864   -11.50864    -0.00000    -0.00000    -0.00000
  Kinetic    58.43585    57.61000    54.02210     4.22309    -1.09569     1.09569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.14421     0.14421     0.14421     0.00000    -0.00000    -0.00000
  in kB       5.65013     5.65013     5.65013     0.00000    -0.00000    -0.00000
  external pressure =        5.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.565E-08 0.565E-08 0.804E-08   -.863E-15 0.716E-15 -.109E-14   0.278E-16 0.278E-16 -.520E-16   -.288E-08 -.288E-08 -.288E-08
   -.565E-08 -.565E-08 -.804E-08   0.109E-14 -.685E-15 0.440E-15   -.416E-16 -.139E-16 0.659E-16   0.288E-08 0.288E-08 0.288E-08
 -----------------------------------------------------------------------------------------------
   -.357E-13 -.587E-13 -.173E-13   0.230E-15 0.309E-16 -.651E-15   -.139E-16 0.139E-16 0.139E-16   -.107E-14 -.116E-14 0.748E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      1.36723      1.36723      1.36723         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.66521919 eV

  energy  without entropy=      -10.66521919  energy(sigma->0) =      -10.66521919
 


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


    POTLOK:  cpu time      0.0786: real time      0.0785


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


     LOOP+:  cpu time      2.2815: real time      2.2948
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    51259. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :        676. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :       1289. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        5.165
                            User time (sec):        2.793
                          System time (sec):        2.371
                         Elapsed time (sec):        7.777
  
                   Maximum memory used (kb):     1502312.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       293244
                          Major page faults:          987
                 Voluntary context switches:         9567
